4-[1-(4-chlorophenyl)pyrazol-4-yl]-2-(3-phenylpropanoylamino)thiophene-3-carboxylic acid;2-[3-(2,6-dichlorophenyl)propanoylamino]-4-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]thiophene-3-carboxylic acid;2-[[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]amino]-4-thiophen-2-ylthiophene-3-carboxylic acid;4-(3,5-dimethyl-1-phenylpyrazol-4-yl)-2-[(3-methylbenzoyl)amino]thiophene-3-carboxylic acid;4-(1-ethylpyrazol-3-yl)-2-[(3-methylbenzoyl)amino]thiophene-3-carboxylic acid;methyl 2-[(4-methylbenzoyl)amino]-4-[[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]methyl]-2,3-dihydrothiophene-3-carboxylate

C124H107Cl3F6N16O20S7 — CID 161308970

IUPAC4-[1-(4-chlorophenyl)pyrazol-4-yl]-2-(3-phenylpropanoylamino)thiophene-3-carboxylic acid;2-[3-(2,6-dichlorophenyl)propanoylamino]-4-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]thiophene-3-carboxylic acid;2-[[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]amino]-4-thiophen-2-ylthiophene-3-carboxylic acid;4-(3,5-dimethyl-1-phenylpyrazol-4-yl)-2-[(3-methylbenzoyl)amino]thiophene-3-carboxylic acid;4-(1-ethylpyrazol-3-yl)-2-[(3-methylbenzoyl)amino]thiophene-3-carboxylic acid;methyl 2-[(4-methylbenzoyl)amino]-4-[[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]methyl]-2,3-dihydrothiophene-3-carboxylate
SMILESCCn1ccc(-c2csc(NC(=O)c3cccc(C)c3)c2C(=O)O)n1.COC(=O)C1C(Cn2nc(C)cc2C(F)(F)F)=CSC1NC(=O)c1ccc(C)cc1.COc1ccc(/C=C/C(=O)Nc2scc(-c3cccs3)c2C(=O)O)cc1OC.Cc1cccc(C(=O)Nc2scc(-c3c(C)nn(-c4ccccc4)c3C)c2C(=O)O)c1.Cn1nc(C(F)(F)F)cc1-c1csc(NC(=O)CCc2c(Cl)cccc2Cl)c1C(=O)O.O=C(CCc1ccccc1)Nc1scc(-c2cnn(-c3ccc(Cl)cc3)c2)c1C(=O)O
InChIInChI=1S/C24H21N3O3S.C23H18ClN3O3S.C20H20F3N3O3S.C20H17NO5S2.C19H14Cl2F3N3O3S.C18H17N3O3S/c1-14-8-7-9-17(12-14)22(28)25-23-21(24(29)30)19(13-31-23)20-15(2)26-27(16(20)3)18-10-5-4-6-11-18;24-17-7-9-18(10-8-17)27-13-16(12-25-27)19-14-31-22(21(19)23(29)30)26-20(28)11-6-15-4-2-1-3-5-15;1-11-4-6-13(7-5-11)17(27)24-18-16(19(28)29-3)14(10-30-18)9-26-15(20(21,22)23)8-12(2)25-26;1-25-14-7-5-12(10-15(14)26-2)6-8-17(22)21-19-18(20(23)24)13(11-28-19)16-4-3-9-27-16;1-27-13(7-14(26-27)19(22,23)24)10-8-31-17(16(10)18(29)30)25-15(28)6-5-9-11(20)3-2-4-12(9)21;1-3-21-8-7-14(20-21)13-10-25-17(15(13)18(23)24)19-16(22)12-6-4-5-11(2)9-12/h4-13H,1-3H3,(H,25,28)(H,29,30);1-5,7-10,12-14H,6,11H2,(H,26,28)(H,29,30);4-8,10,16,18H,9H2,1-3H3,(H,24,27);3-11H,1-2H3,(H,21,22)(H,23,24);2-4,7-8H,5-6H2,1H3,(H,25,28)(H,29,30);4-10H,3H2,1-2H3,(H,19,22)(H,23,24)/b;;;8-6+;;
InChIKeyVIQANWXZVNBGQB-HIRTYXAESA-N
MW2586.13 g/mol
LogP29.17
Rot. Bonds35

About 4-[1-(4-chlorophenyl)pyrazol-4-yl]-2-(3-phenylpropanoylamino)thiophene-3-carboxylic acid;2-[3-(2,6-dichlorophenyl)propanoylamino]-4-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]thiophene-3-carboxylic acid;2-[[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]amino]-4-thiophen-2-ylthiophene-3-carboxylic acid;4-(3,5-dimethyl-1-phenylpyrazol-4-yl)-2-[(3-methylbenzoyl)amino]thiophene-3-carboxylic acid;4-(1-ethylpyrazol-3-yl)-2-[(3-methylbenzoyl)amino]thiophene-3-carboxylic acid;methyl 2-[(4-methylbenzoyl)amino]-4-[[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]methyl]-2,3-dihydrothiophene-3-carboxylate

4-[1-(4-chlorophenyl)pyrazol-4-yl]-2-(3-phenylpropanoylamino)thiophene-3-carboxylic acid;2-[3-(2,6-dichlorophenyl)propanoylamino]-4-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]thiophene-3-carboxylic acid;2-[[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]amino]-4-thiophen-2-ylthiophene-3-carboxylic acid;4-(3,5-dimethyl-1-phenylpyrazol-4-yl)-2-[(3-methylbenzoyl)amino]thiophene-3-carboxylic acid;4-(1-ethylpyrazol-3-yl)-2-[(3-methylbenzoyl)amino]thiophene-3-carboxylic acid;methyl 2-[(4-methylbenzoyl)amino]-4-[[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]methyl]-2,3-dihydrothiophene-3-carboxylate (PubChem CID 161308970) has the molecular formula C124H107Cl3F6N16O20S7 and a molecular weight of 2586.13 g/mol. Its IUPAC name is 4-[1-(4-chlorophenyl)pyrazol-4-yl]-2-(3-phenylpropanoylamino)thiophene-3-carboxylic acid;2-[3-(2,6-dichlorophenyl)propanoylamino]-4-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]thiophene-3-carboxylic acid;2-[[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]amino]-4-thiophen-2-ylthiophene-3-carboxylic acid;4-(3,5-dimethyl-1-phenylpyrazol-4-yl)-2-[(3-methylbenzoyl)amino]thiophene-3-carboxylic acid;4-(1-ethylpyrazol-3-yl)-2-[(3-methylbenzoyl)amino]thiophene-3-carboxylic acid;methyl 2-[(4-methylbenzoyl)amino]-4-[[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]methyl]-2,3-dihydrothiophene-3-carboxylate.

Molecular Properties

Compound Name4-[1-(4-chlorophenyl)pyrazol-4-yl]-2-(3-phenylpropanoylamino)thiophene-3-carboxylic acid;2-[3-(2,6-dichlorophenyl)propanoylamino]-4-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]thiophene-3-carboxylic acid;2-[[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]amino]-4-thiophen-2-ylthiophene-3-carboxylic acid;4-(3,5-dimethyl-1-phenylpyrazol-4-yl)-2-[(3-methylbenzoyl)amino]thiophene-3-carboxylic acid;4-(1-ethylpyrazol-3-yl)-2-[(3-methylbenzoyl)amino]thiophene-3-carboxylic acid;methyl 2-[(4-methylbenzoyl)amino]-4-[[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]methyl]-2,3-dihydrothiophene-3-carboxylate
PubChem CID161308970
Molecular FormulaC124H107Cl3F6N16O20S7
Molecular Weight2586.13 g/mol
Exact Mass2582.49
IUPAC Name4-[1-(4-chlorophenyl)pyrazol-4-yl]-2-(3-phenylpropanoylamino)thiophene-3-carboxylic acid;2-[3-(2,6-dichlorophenyl)propanoylamino]-4-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]thiophene-3-carboxylic acid;2-[[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]amino]-4-thiophen-2-ylthiophene-3-carboxylic acid;4-(3,5-dimethyl-1-phenylpyrazol-4-yl)-2-[(3-methylbenzoyl)amino]thiophene-3-carboxylic acid;4-(1-ethylpyrazol-3-yl)-2-[(3-methylbenzoyl)amino]thiophene-3-carboxylic acid;methyl 2-[(4-methylbenzoyl)amino]-4-[[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]methyl]-2,3-dihydrothiophene-3-carboxylate
SMILESCCn1ccc(-c2csc(NC(=O)c3cccc(C)c3)c2C(=O)O)n1.COC(=O)C1C(Cn2nc(C)cc2C(F)(F)F)=CSC1NC(=O)c1ccc(C)cc1.COc1ccc(/C=C/C(=O)Nc2scc(-c3cccs3)c2C(=O)O)cc1OC.Cc1cccc(C(=O)Nc2scc(-c3c(C)nn(-c4ccccc4)c3C)c2C(=O)O)c1.Cn1nc(C(F)(F)F)cc1-c1csc(NC(=O)CCc2c(Cl)cccc2Cl)c1C(=O)O.O=C(CCc1ccccc1)Nc1scc(-c2cnn(-c3ccc(Cl)cc3)c2)c1C(=O)O
InChIInChI=1S/C24H21N3O3S.C23H18ClN3O3S.C20H20F3N3O3S.C20H17NO5S2.C19H14Cl2F3N3O3S.C18H17N3O3S/c1-14-8-7-9-17(12-14)22(28)25-23-21(24(29)30)19(13-31-23)20-15(2)26-27(16(20)3)18-10-5-4-6-11-18;24-17-7-9-18(10-8-17)27-13-16(12-25-27)19-14-31-22(21(19)23(29)30)26-20(28)11-6-15-4-2-1-3-5-15;1-11-4-6-13(7-5-11)17(27)24-18-16(19(28)29-3)14(10-30-18)9-26-15(20(21,22)23)8-12(2)25-26;1-25-14-7-5-12(10-15(14)26-2)6-8-17(22)21-19-18(20(23)24)13(11-28-19)16-4-3-9-27-16;1-27-13(7-14(26-27)19(22,23)24)10-8-31-17(16(10)18(29)30)25-15(28)6-5-9-11(20)3-2-4-12(9)21;1-3-21-8-7-14(20-21)13-10-25-17(15(13)18(23)24)19-16(22)12-6-4-5-11(2)9-12/h4-13H,1-3H3,(H,25,28)(H,29,30);1-5,7-10,12-14H,6,11H2,(H,26,28)(H,29,30);4-8,10,16,18H,9H2,1-3H3,(H,24,27);3-11H,1-2H3,(H,21,22)(H,23,24);2-4,7-8H,5-6H2,1H3,(H,25,28)(H,29,30);4-10H,3H2,1-2H3,(H,19,22)(H,23,24)/b;;;8-6+;;
InChIKeyVIQANWXZVNBGQB-HIRTYXAESA-N
XLogP29.17
TPSA494.96 Ų
H-Bond Donors11
H-Bond Acceptors32
Rotatable Bonds35
Heavy Atoms176
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002586.13
LogP ≤ 529.17
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1032

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiophene_amino_Ab(40)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 4-[1-(4-chlorophenyl)pyrazol-4-yl]-2-(3-phenylpropanoylamino)thiophene-3-carboxylic acid;2-[3-(2,6-dichlorophenyl)propanoylamino]-4-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]thiophene-3-carboxylic acid;2-[[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]amino]-4-thiophen-2-ylthiophene-3-carboxylic acid;4-(3,5-dimethyl-1-phenylpyrazol-4-yl)-2-[(3-methylbenzoyl)amino]thiophene-3-carboxylic acid;4-(1-ethylpyrazol-3-yl)-2-[(3-methylbenzoyl)amino]thiophene-3-carboxylic acid;methyl 2-[(4-methylbenzoyl)amino]-4-[[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]methyl]-2,3-dihydrothiophene-3-carboxylate with MolForge

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Related Compounds

2-[1-(4-chlorophenyl)pyrazol-4-yl]-4-(3-phenylpropanoylamino)thiophene-3-carboxylic acid;4-[3-(2,6-dichlorophenyl)propanoylamino]-2-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]thiophene-3-carboxylic acid;4-[[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]amino]-2-thiophen-2-ylthiophene-3-carboxylic acid;2-(3,5-dimethyl-1-phenylpyrazol-4-yl)-4-[(3-methylbenzoyl)amino]thiophene-3-carboxylic acid;2-(1-ethylpyrazol-3-yl)-4-[(3-methylbenzoyl)amino]thiophene-3-carboxylic acid;methyl 4-[(4-methylbenzoyl)amino]-2-[[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]methyl]thiophene-3-carboxylate;2-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-4-(phenylmethoxycarbonylamino)thiophene-3-carboxylic acid
CID 157722986
4-[1-(4-chlorophenyl)pyrazol-4-yl]-2-(3-phenylpropanoylamino)thiophene-3-carboxylic acid;2-[3-(2,6-dichlorophenyl)propanoylamino]-4-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]thiophene-3-carboxylic acid;2-[[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]amino]-4-thiophen-2-ylthiophene-3-carboxylic acid;4-(3,5-dimethyl-1-phenylpyrazol-4-yl)-2-[(3-methylbenzoyl)amino]thiophene-3-carboxylic acid;4-(1-ethylpyrazol-3-yl)-2-[(3-methylbenzoyl)amino]thiophene-3-carboxylic acid;methyl 2-[(4-methylbenzoyl)amino]-4-[[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]methyl]thiophene-3-carboxylate
CID 157850184
4-[1-(4-chlorophenyl)pyrazol-4-yl]-2-(3-phenylpropanoylamino)thiophene-3-carboxylic acid;2-[3-(2,6-dichlorophenyl)propanoylamino]-4-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]thiophene-3-carboxylic acid;2-[[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]amino]-4-thiophen-2-ylthiophene-3-carboxylic acid;4-(3,5-dimethyl-1-phenylpyrazol-4-yl)-2-[(3-methylbenzoyl)amino]thiophene-3-carboxylic acid;5-(1-ethylpyrazol-3-yl)-2-[(3-methylbenzoyl)amino]cyclopenta-1,4-diene-1-carboxylic acid;methyl 2-[(4-methylbenzoyl)amino]-4-[[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]methyl]thiophene-3-carboxylate
CID 159206382
2-[1-(4-Chlorophenyl)pyrazol-4-yl]-4-(3-phenylpropanoylamino)thiophene-3-carboxylic acid;4-[3-(2,6-dichlorophenyl)propanoylamino]-2-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]thiophene-3-carboxylic acid;2-(1-ethylpyrazol-3-yl)-4-[(3-methylbenzoyl)amino]thiophene-3-carboxylic acid;2-(1-ethylpyrazol-3-yl)-4-(3-phenylpropanoylamino)thiophene-3-carboxylic acid;methane;methyl 4-[(4-methylbenzoyl)amino]-2-[[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]methyl]thiophene-3-carboxylate;4-[2-(3-methylphenyl)-2-oxoethyl]-2-(4-methyl-1,3-thiazol-2-yl)thiophene-3-carboxylic acid;4-[2-(3-methylphenyl)-2-oxoethyl]-2-(5-methylthiophen-2-yl)thiophene-3-carboxylic acid;2-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-4-(phenylmethoxycarbonylamino)thiophene-3-carboxylic acid
CID 159982219
4-benzamido-2-(5-methylfuran-2-yl)thiophene-3-carboxylic acid;tert-butyl 2-[1-(4-chlorophenyl)pyrazol-4-yl]-4-[(3-methylbenzoyl)amino]thiophene-3-carboxylate;4-[(2-chlorobenzoyl)amino]-2-thiophen-2-ylthiophene-3-carboxylic acid;2-[2-(4-chlorophenyl)-2H-imidazol-4-yl]-4-[(3-methylbenzoyl)amino]thiophene-3-carboxylic acid;4-[[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]amino]-2-thiophen-2-ylthiophene-3-carboxylic acid;2-(3,5-dimethyl-1-phenylpyrazol-4-yl)-4-[(3-methylbenzoyl)amino]thiophene-3-carboxylic acid;2-(2,5-dimethylpyrazol-3-yl)-4-[(3-methylbenzoyl)amino]thiophene-3-carboxylic acid;4-[2-(4-fluorophenyl)-2-oxoethyl]-2-(1,3-oxazol-2-yl)thiophene-3-carboxylic acid;4-[(4-methylbenzoyl)amino]-2-thiophen-2-ylthiophene-3-carboxylic acid
CID 160400039

Frequently Asked Questions

What is the IUPAC name of 4-[1-(4-chlorophenyl)pyrazol-4-yl]-2-(3-phenylpropanoylamino)thiophene-3-carboxylic acid;2-[3-(2,6-dichlorophenyl)propanoylamino]-4-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]thiophene-3-carboxylic acid;2-[[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]amino]-4-thiophen-2-ylthiophene-3-carboxylic acid;4-(3,5-dimethyl-1-phenylpyrazol-4-yl)-2-[(3-methylbenzoyl)amino]thiophene-3-carboxylic acid;4-(1-ethylpyrazol-3-yl)-2-[(3-methylbenzoyl)amino]thiophene-3-carboxylic acid;methyl 2-[(4-methylbenzoyl)amino]-4-[[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]methyl]-2,3-dihydrothiophene-3-carboxylate?
The IUPAC name of 4-[1-(4-chlorophenyl)pyrazol-4-yl]-2-(3-phenylpropanoylamino)thiophene-3-carboxylic acid;2-[3-(2,6-dichlorophenyl)propanoylamino]-4-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]thiophene-3-carboxylic acid;2-[[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]amino]-4-thiophen-2-ylthiophene-3-carboxylic acid;4-(3,5-dimethyl-1-phenylpyrazol-4-yl)-2-[(3-methylbenzoyl)amino]thiophene-3-carboxylic acid;4-(1-ethylpyrazol-3-yl)-2-[(3-methylbenzoyl)amino]thiophene-3-carboxylic acid;methyl 2-[(4-methylbenzoyl)amino]-4-[[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]methyl]-2,3-dihydrothiophene-3-carboxylate (CID 161308970) is 4-[1-(4-chlorophenyl)pyrazol-4-yl]-2-(3-phenylpropanoylamino)thiophene-3-carboxylic acid;2-[3-(2,6-dichlorophenyl)propanoylamino]-4-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]thiophene-3-carboxylic acid;2-[[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]amino]-4-thiophen-2-ylthiophene-3-carboxylic acid;4-(3,5-dimethyl-1-phenylpyrazol-4-yl)-2-[(3-methylbenzoyl)amino]thiophene-3-carboxylic acid;4-(1-ethylpyrazol-3-yl)-2-[(3-methylbenzoyl)amino]thiophene-3-carboxylic acid;methyl 2-[(4-methylbenzoyl)amino]-4-[[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]methyl]-2,3-dihydrothiophene-3-carboxylate.
What is the SMILES notation for 4-[1-(4-chlorophenyl)pyrazol-4-yl]-2-(3-phenylpropanoylamino)thiophene-3-carboxylic acid;2-[3-(2,6-dichlorophenyl)propanoylamino]-4-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]thiophene-3-carboxylic acid;2-[[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]amino]-4-thiophen-2-ylthiophene-3-carboxylic acid;4-(3,5-dimethyl-1-phenylpyrazol-4-yl)-2-[(3-methylbenzoyl)amino]thiophene-3-carboxylic acid;4-(1-ethylpyrazol-3-yl)-2-[(3-methylbenzoyl)amino]thiophene-3-carboxylic acid;methyl 2-[(4-methylbenzoyl)amino]-4-[[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]methyl]-2,3-dihydrothiophene-3-carboxylate?
The canonical SMILES for 4-[1-(4-chlorophenyl)pyrazol-4-yl]-2-(3-phenylpropanoylamino)thiophene-3-carboxylic acid;2-[3-(2,6-dichlorophenyl)propanoylamino]-4-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]thiophene-3-carboxylic acid;2-[[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]amino]-4-thiophen-2-ylthiophene-3-carboxylic acid;4-(3,5-dimethyl-1-phenylpyrazol-4-yl)-2-[(3-methylbenzoyl)amino]thiophene-3-carboxylic acid;4-(1-ethylpyrazol-3-yl)-2-[(3-methylbenzoyl)amino]thiophene-3-carboxylic acid;methyl 2-[(4-methylbenzoyl)amino]-4-[[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]methyl]-2,3-dihydrothiophene-3-carboxylate is CCn1ccc(-c2csc(NC(=O)c3cccc(C)c3)c2C(=O)O)n1.COC(=O)C1C(Cn2nc(C)cc2C(F)(F)F)=CSC1NC(=O)c1ccc(C)cc1.COc1ccc(/C=C/C(=O)Nc2scc(-c3cccs3)c2C(=O)O)cc1OC.Cc1cccc(C(=O)Nc2scc(-c3c(C)nn(-c4ccccc4)c3C)c2C(=O)O)c1.Cn1nc(C(F)(F)F)cc1-c1csc(NC(=O)CCc2c(Cl)cccc2Cl)c1C(=O)O.O=C(CCc1ccccc1)Nc1scc(-c2cnn(-c3ccc(Cl)cc3)c2)c1C(=O)O.
What is the InChIKey of 4-[1-(4-chlorophenyl)pyrazol-4-yl]-2-(3-phenylpropanoylamino)thiophene-3-carboxylic acid;2-[3-(2,6-dichlorophenyl)propanoylamino]-4-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]thiophene-3-carboxylic acid;2-[[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]amino]-4-thiophen-2-ylthiophene-3-carboxylic acid;4-(3,5-dimethyl-1-phenylpyrazol-4-yl)-2-[(3-methylbenzoyl)amino]thiophene-3-carboxylic acid;4-(1-ethylpyrazol-3-yl)-2-[(3-methylbenzoyl)amino]thiophene-3-carboxylic acid;methyl 2-[(4-methylbenzoyl)amino]-4-[[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]methyl]-2,3-dihydrothiophene-3-carboxylate?
The InChIKey is VIQANWXZVNBGQB-HIRTYXAESA-N. The full InChI is InChI=1S/C24H21N3O3S.C23H18ClN3O3S.C20H20F3N3O3S.C20H17NO5S2.C19H14Cl2F3N3O3S.C18H17N3O3S/c1-14-8-7-9-17(12-14)22(28)25-23-21(24(29)30)19(13-31-23)20-15(2)26-27(16(20)3)18-10-5-4-6-11-18;24-17-7-9-18(10-8-17)27-13-16(12-25-27)19-14-31-22(21(19)23(29)30)26-20(28)11-6-15-4-2-1-3-5-15;1-11-4-6-13(7-5-11)17(27)24-18-16(19(28)29-3)14(10-30-18)9-26-15(20(21,22)23)8-12(2)25-26;1-25-14-7-5-12(10-15(14)26-2)6-8-17(22)21-19-18(20(23)24)13(11-28-19)16-4-3-9-27-16;1-27-13(7-14(26-27)19(22,23)24)10-8-31-17(16(10)18(29)30)25-15(28)6-5-9-11(20)3-2-4-12(9)21;1-3-21-8-7-14(20-21)13-10-25-17(15(13)18(23)24)19-16(22)12-6-4-5-11(2)9-12/h4-13H,1-3H3,(H,25,28)(H,29,30);1-5,7-10,12-14H,6,11H2,(H,26,28)(H,29,30);4-8,10,16,18H,9H2,1-3H3,(H,24,27);3-11H,1-2H3,(H,21,22)(H,23,24);2-4,7-8H,5-6H2,1H3,(H,25,28)(H,29,30);4-10H,3H2,1-2H3,(H,19,22)(H,23,24)/b;;;8-6+;;.
What are the key properties of 4-[1-(4-chlorophenyl)pyrazol-4-yl]-2-(3-phenylpropanoylamino)thiophene-3-carboxylic acid;2-[3-(2,6-dichlorophenyl)propanoylamino]-4-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]thiophene-3-carboxylic acid;2-[[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]amino]-4-thiophen-2-ylthiophene-3-carboxylic acid;4-(3,5-dimethyl-1-phenylpyrazol-4-yl)-2-[(3-methylbenzoyl)amino]thiophene-3-carboxylic acid;4-(1-ethylpyrazol-3-yl)-2-[(3-methylbenzoyl)amino]thiophene-3-carboxylic acid;methyl 2-[(4-methylbenzoyl)amino]-4-[[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]methyl]-2,3-dihydrothiophene-3-carboxylate?
4-[1-(4-chlorophenyl)pyrazol-4-yl]-2-(3-phenylpropanoylamino)thiophene-3-carboxylic acid;2-[3-(2,6-dichlorophenyl)propanoylamino]-4-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]thiophene-3-carboxylic acid;2-[[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]amino]-4-thiophen-2-ylthiophene-3-carboxylic acid;4-(3,5-dimethyl-1-phenylpyrazol-4-yl)-2-[(3-methylbenzoyl)amino]thiophene-3-carboxylic acid;4-(1-ethylpyrazol-3-yl)-2-[(3-methylbenzoyl)amino]thiophene-3-carboxylic acid;methyl 2-[(4-methylbenzoyl)amino]-4-[[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]methyl]-2,3-dihydrothiophene-3-carboxylate has a molecular weight of 2586.13 g/mol, XLogP of 29.17, 35 rotatable bonds, 11 hydrogen bond donors, and 32 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(4-chlorophenyl)pyrazol-4-yl]-2-(3-phenylpropanoylamino)thiophene-3-carboxylic acid;2-[3-(2,6-dichlorophenyl)propanoylamino]-4-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]thiophene-3-carboxylic acid;2-[[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]amino]-4-thiophen-2-ylthiophene-3-carboxylic acid;4-(3,5-dimethyl-1-phenylpyrazol-4-yl)-2-[(3-methylbenzoyl)amino]thiophene-3-carboxylic acid;4-(1-ethylpyrazol-3-yl)-2-[(3-methylbenzoyl)amino]thiophene-3-carboxylic acid;methyl 2-[(4-methylbenzoyl)amino]-4-[[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]methyl]-2,3-dihydrothiophene-3-carboxylate is sourced from PubChem (CID 161308970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).