methane;methyl 5-tert-butyl-3-[(1-ethylpyrazol-3-yl)carbamoylamino]thiophene-2-carboxylate;methyl 5-tert-butyl-2-[(5-ethyl-1,3,4-thiadiazol-2-yl)carbamoylamino]thiophene-3-carboxylate;methyl 5-tert-butyl-3-[(4-methylphenyl)carbamoylamino]furan-2-carboxylate;methyl 5-tert-butyl-2-(phenylcarbamoylamino)thiophene-3-carboxylate;methyl 5-tert-butyl-3-[(1-propan-2-ylpyrrol-3-yl)carbamoylamino]thiophene-2-carboxylate;methyl 2-[(4-methylphenyl)carbamoylamino]-5-propan-2-ylthiophene-3-carboxylate;methyl 2-[(5-methylthiophen-2-yl)carbamoylamino]-5-propan-2-ylthiophene-3-carboxylate

C117H151N19O22S8 — CID 157117816

IUPACmethane;methyl 5-tert-butyl-3-[(1-ethylpyrazol-3-yl)carbamoylamino]thiophene-2-carboxylate;methyl 5-tert-butyl-2-[(5-ethyl-1,3,4-thiadiazol-2-yl)carbamoylamino]thiophene-3-carboxylate;methyl 5-tert-butyl-3-[(4-methylphenyl)carbamoylamino]furan-2-carboxylate;methyl 5-tert-butyl-2-(phenylcarbamoylamino)thiophene-3-carboxylate;methyl 5-tert-butyl-3-[(1-propan-2-ylpyrrol-3-yl)carbamoylamino]thiophene-2-carboxylate;methyl 2-[(4-methylphenyl)carbamoylamino]-5-propan-2-ylthiophene-3-carboxylate;methyl 2-[(5-methylthiophen-2-yl)carbamoylamino]-5-propan-2-ylthiophene-3-carboxylate
SMILESC.CCc1nnc(NC(=O)Nc2sc(C(C)(C)C)cc2C(=O)OC)s1.CCn1ccc(NC(=O)Nc2cc(C(C)(C)C)sc2C(=O)OC)n1.COC(=O)c1cc(C(C)(C)C)sc1NC(=O)Nc1ccccc1.COC(=O)c1cc(C(C)C)sc1NC(=O)Nc1ccc(C)cc1.COC(=O)c1cc(C(C)C)sc1NC(=O)Nc1ccc(C)s1.COC(=O)c1oc(C(C)(C)C)cc1NC(=O)Nc1ccc(C)cc1.COC(=O)c1sc(C(C)(C)C)cc1NC(=O)Nc1ccn(C(C)C)c1
InChIInChI=1S/C18H25N3O3S.C18H22N2O4.2C17H20N2O3S.C16H22N4O3S.C15H20N4O3S2.C15H18N2O3S2.CH4/c1-11(2)21-8-7-12(10-21)19-17(23)20-13-9-14(18(3,4)5)25-15(13)16(22)24-6;1-11-6-8-12(9-7-11)19-17(22)20-13-10-14(18(2,3)4)24-15(13)16(21)23-5;1-10(2)14-9-13(16(20)22-4)15(23-14)19-17(21)18-12-7-5-11(3)6-8-12;1-17(2,3)13-10-12(15(20)22-4)14(23-13)19-16(21)18-11-8-6-5-7-9-11;1-6-20-8-7-12(19-20)18-15(22)17-10-9-11(16(2,3)4)24-13(10)14(21)23-5;1-6-10-18-19-14(24-10)17-13(21)16-11-8(12(20)22-5)7-9(23-11)15(2,3)4;1-8(2)11-7-10(14(18)20-4)13(22-11)17-15(19)16-12-6-5-9(3)21-12;/h7-11H,1-6H3,(H2,19,20,23);6-10H,1-5H3,(H2,19,20,22);2*5-10H,1-4H3,(H2,18,19,21);7-9H,6H2,1-5H3,(H2,17,18,19,22);7H,6H2,1-5H3,(H2,16,17,19,21);5-8H,1-4H3,(H2,16,17,19);1H4
InChIKeyAHPLQFFSLSHOFC-UHFFFAOYSA-N
MW2432.14 g/mol
LogP31.15
Rot. Bonds26

About methane;methyl 5-tert-butyl-3-[(1-ethylpyrazol-3-yl)carbamoylamino]thiophene-2-carboxylate;methyl 5-tert-butyl-2-[(5-ethyl-1,3,4-thiadiazol-2-yl)carbamoylamino]thiophene-3-carboxylate;methyl 5-tert-butyl-3-[(4-methylphenyl)carbamoylamino]furan-2-carboxylate;methyl 5-tert-butyl-2-(phenylcarbamoylamino)thiophene-3-carboxylate;methyl 5-tert-butyl-3-[(1-propan-2-ylpyrrol-3-yl)carbamoylamino]thiophene-2-carboxylate;methyl 2-[(4-methylphenyl)carbamoylamino]-5-propan-2-ylthiophene-3-carboxylate;methyl 2-[(5-methylthiophen-2-yl)carbamoylamino]-5-propan-2-ylthiophene-3-carboxylate

methane;methyl 5-tert-butyl-3-[(1-ethylpyrazol-3-yl)carbamoylamino]thiophene-2-carboxylate;methyl 5-tert-butyl-2-[(5-ethyl-1,3,4-thiadiazol-2-yl)carbamoylamino]thiophene-3-carboxylate;methyl 5-tert-butyl-3-[(4-methylphenyl)carbamoylamino]furan-2-carboxylate;methyl 5-tert-butyl-2-(phenylcarbamoylamino)thiophene-3-carboxylate;methyl 5-tert-butyl-3-[(1-propan-2-ylpyrrol-3-yl)carbamoylamino]thiophene-2-carboxylate;methyl 2-[(4-methylphenyl)carbamoylamino]-5-propan-2-ylthiophene-3-carboxylate;methyl 2-[(5-methylthiophen-2-yl)carbamoylamino]-5-propan-2-ylthiophene-3-carboxylate (PubChem CID 157117816) has the molecular formula C117H151N19O22S8 and a molecular weight of 2432.14 g/mol. Its IUPAC name is methane;methyl 5-tert-butyl-3-[(1-ethylpyrazol-3-yl)carbamoylamino]thiophene-2-carboxylate;methyl 5-tert-butyl-2-[(5-ethyl-1,3,4-thiadiazol-2-yl)carbamoylamino]thiophene-3-carboxylate;methyl 5-tert-butyl-3-[(4-methylphenyl)carbamoylamino]furan-2-carboxylate;methyl 5-tert-butyl-2-(phenylcarbamoylamino)thiophene-3-carboxylate;methyl 5-tert-butyl-3-[(1-propan-2-ylpyrrol-3-yl)carbamoylamino]thiophene-2-carboxylate;methyl 2-[(4-methylphenyl)carbamoylamino]-5-propan-2-ylthiophene-3-carboxylate;methyl 2-[(5-methylthiophen-2-yl)carbamoylamino]-5-propan-2-ylthiophene-3-carboxylate.

Molecular Properties

Compound Namemethane;methyl 5-tert-butyl-3-[(1-ethylpyrazol-3-yl)carbamoylamino]thiophene-2-carboxylate;methyl 5-tert-butyl-2-[(5-ethyl-1,3,4-thiadiazol-2-yl)carbamoylamino]thiophene-3-carboxylate;methyl 5-tert-butyl-3-[(4-methylphenyl)carbamoylamino]furan-2-carboxylate;methyl 5-tert-butyl-2-(phenylcarbamoylamino)thiophene-3-carboxylate;methyl 5-tert-butyl-3-[(1-propan-2-ylpyrrol-3-yl)carbamoylamino]thiophene-2-carboxylate;methyl 2-[(4-methylphenyl)carbamoylamino]-5-propan-2-ylthiophene-3-carboxylate;methyl 2-[(5-methylthiophen-2-yl)carbamoylamino]-5-propan-2-ylthiophene-3-carboxylate
PubChem CID157117816
Molecular FormulaC117H151N19O22S8
Molecular Weight2432.14 g/mol
Exact Mass2429.90
IUPAC Namemethane;methyl 5-tert-butyl-3-[(1-ethylpyrazol-3-yl)carbamoylamino]thiophene-2-carboxylate;methyl 5-tert-butyl-2-[(5-ethyl-1,3,4-thiadiazol-2-yl)carbamoylamino]thiophene-3-carboxylate;methyl 5-tert-butyl-3-[(4-methylphenyl)carbamoylamino]furan-2-carboxylate;methyl 5-tert-butyl-2-(phenylcarbamoylamino)thiophene-3-carboxylate;methyl 5-tert-butyl-3-[(1-propan-2-ylpyrrol-3-yl)carbamoylamino]thiophene-2-carboxylate;methyl 2-[(4-methylphenyl)carbamoylamino]-5-propan-2-ylthiophene-3-carboxylate;methyl 2-[(5-methylthiophen-2-yl)carbamoylamino]-5-propan-2-ylthiophene-3-carboxylate
SMILESC.CCc1nnc(NC(=O)Nc2sc(C(C)(C)C)cc2C(=O)OC)s1.CCn1ccc(NC(=O)Nc2cc(C(C)(C)C)sc2C(=O)OC)n1.COC(=O)c1cc(C(C)(C)C)sc1NC(=O)Nc1ccccc1.COC(=O)c1cc(C(C)C)sc1NC(=O)Nc1ccc(C)cc1.COC(=O)c1cc(C(C)C)sc1NC(=O)Nc1ccc(C)s1.COC(=O)c1oc(C(C)(C)C)cc1NC(=O)Nc1ccc(C)cc1.COC(=O)c1sc(C(C)(C)C)cc1NC(=O)Nc1ccn(C(C)C)c1
InChIInChI=1S/C18H25N3O3S.C18H22N2O4.2C17H20N2O3S.C16H22N4O3S.C15H20N4O3S2.C15H18N2O3S2.CH4/c1-11(2)21-8-7-12(10-21)19-17(23)20-13-9-14(18(3,4)5)25-15(13)16(22)24-6;1-11-6-8-12(9-7-11)19-17(22)20-13-10-14(18(2,3)4)24-15(13)16(21)23-5;1-10(2)14-9-13(16(20)22-4)15(23-14)19-17(21)18-12-7-5-11(3)6-8-12;1-17(2,3)13-10-12(15(20)22-4)14(23-13)19-16(21)18-11-8-6-5-7-9-11;1-6-20-8-7-12(19-20)18-15(22)17-10-9-11(16(2,3)4)24-13(10)14(21)23-5;1-6-10-18-19-14(24-10)17-13(21)16-11-8(12(20)22-5)7-9(23-11)15(2,3)4;1-8(2)11-7-10(14(18)20-4)13(22-11)17-15(19)16-12-6-5-9(3)21-12;/h7-11H,1-6H3,(H2,19,20,23);6-10H,1-5H3,(H2,19,20,22);2*5-10H,1-4H3,(H2,18,19,21);7-9H,6H2,1-5H3,(H2,17,18,19,22);7H,6H2,1-5H3,(H2,16,17,19,21);5-8H,1-4H3,(H2,16,17,19);1H4
InChIKeyAHPLQFFSLSHOFC-UHFFFAOYSA-N
XLogP31.15
TPSA533.68 Ų
H-Bond Donors14
H-Bond Acceptors35
Rotatable Bonds26
Heavy Atoms166
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002432.14
LogP ≤ 531.15
H-Bond Donors ≤ 514
H-Bond Acceptors ≤ 1035

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze methane;methyl 5-tert-butyl-3-[(1-ethylpyrazol-3-yl)carbamoylamino]thiophene-2-carboxylate;methyl 5-tert-butyl-2-[(5-ethyl-1,3,4-thiadiazol-2-yl)carbamoylamino]thiophene-3-carboxylate;methyl 5-tert-butyl-3-[(4-methylphenyl)carbamoylamino]furan-2-carboxylate;methyl 5-tert-butyl-2-(phenylcarbamoylamino)thiophene-3-carboxylate;methyl 5-tert-butyl-3-[(1-propan-2-ylpyrrol-3-yl)carbamoylamino]thiophene-2-carboxylate;methyl 2-[(4-methylphenyl)carbamoylamino]-5-propan-2-ylthiophene-3-carboxylate;methyl 2-[(5-methylthiophen-2-yl)carbamoylamino]-5-propan-2-ylthiophene-3-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methane;methyl 5-tert-butyl-3-[(1-ethylpyrazol-3-yl)carbamoylamino]thiophene-2-carboxylate;methyl 5-tert-butyl-2-[(5-ethyl-1,3,4-thiadiazol-2-yl)carbamoylamino]thiophene-3-carboxylate;methyl 5-tert-butyl-3-[(4-methylphenyl)carbamoylamino]furan-2-carboxylate;methyl 5-tert-butyl-2-(phenylcarbamoylamino)thiophene-3-carboxylate;methyl 5-tert-butyl-3-[(1-propan-2-ylpyrrol-3-yl)carbamoylamino]thiophene-2-carboxylate;methyl 2-[(4-methylphenyl)carbamoylamino]-5-propan-2-ylthiophene-3-carboxylate;methyl 2-[(5-methylthiophen-2-yl)carbamoylamino]-5-propan-2-ylthiophene-3-carboxylate?
The IUPAC name of methane;methyl 5-tert-butyl-3-[(1-ethylpyrazol-3-yl)carbamoylamino]thiophene-2-carboxylate;methyl 5-tert-butyl-2-[(5-ethyl-1,3,4-thiadiazol-2-yl)carbamoylamino]thiophene-3-carboxylate;methyl 5-tert-butyl-3-[(4-methylphenyl)carbamoylamino]furan-2-carboxylate;methyl 5-tert-butyl-2-(phenylcarbamoylamino)thiophene-3-carboxylate;methyl 5-tert-butyl-3-[(1-propan-2-ylpyrrol-3-yl)carbamoylamino]thiophene-2-carboxylate;methyl 2-[(4-methylphenyl)carbamoylamino]-5-propan-2-ylthiophene-3-carboxylate;methyl 2-[(5-methylthiophen-2-yl)carbamoylamino]-5-propan-2-ylthiophene-3-carboxylate (CID 157117816) is methane;methyl 5-tert-butyl-3-[(1-ethylpyrazol-3-yl)carbamoylamino]thiophene-2-carboxylate;methyl 5-tert-butyl-2-[(5-ethyl-1,3,4-thiadiazol-2-yl)carbamoylamino]thiophene-3-carboxylate;methyl 5-tert-butyl-3-[(4-methylphenyl)carbamoylamino]furan-2-carboxylate;methyl 5-tert-butyl-2-(phenylcarbamoylamino)thiophene-3-carboxylate;methyl 5-tert-butyl-3-[(1-propan-2-ylpyrrol-3-yl)carbamoylamino]thiophene-2-carboxylate;methyl 2-[(4-methylphenyl)carbamoylamino]-5-propan-2-ylthiophene-3-carboxylate;methyl 2-[(5-methylthiophen-2-yl)carbamoylamino]-5-propan-2-ylthiophene-3-carboxylate.
What is the SMILES notation for methane;methyl 5-tert-butyl-3-[(1-ethylpyrazol-3-yl)carbamoylamino]thiophene-2-carboxylate;methyl 5-tert-butyl-2-[(5-ethyl-1,3,4-thiadiazol-2-yl)carbamoylamino]thiophene-3-carboxylate;methyl 5-tert-butyl-3-[(4-methylphenyl)carbamoylamino]furan-2-carboxylate;methyl 5-tert-butyl-2-(phenylcarbamoylamino)thiophene-3-carboxylate;methyl 5-tert-butyl-3-[(1-propan-2-ylpyrrol-3-yl)carbamoylamino]thiophene-2-carboxylate;methyl 2-[(4-methylphenyl)carbamoylamino]-5-propan-2-ylthiophene-3-carboxylate;methyl 2-[(5-methylthiophen-2-yl)carbamoylamino]-5-propan-2-ylthiophene-3-carboxylate?
The canonical SMILES for methane;methyl 5-tert-butyl-3-[(1-ethylpyrazol-3-yl)carbamoylamino]thiophene-2-carboxylate;methyl 5-tert-butyl-2-[(5-ethyl-1,3,4-thiadiazol-2-yl)carbamoylamino]thiophene-3-carboxylate;methyl 5-tert-butyl-3-[(4-methylphenyl)carbamoylamino]furan-2-carboxylate;methyl 5-tert-butyl-2-(phenylcarbamoylamino)thiophene-3-carboxylate;methyl 5-tert-butyl-3-[(1-propan-2-ylpyrrol-3-yl)carbamoylamino]thiophene-2-carboxylate;methyl 2-[(4-methylphenyl)carbamoylamino]-5-propan-2-ylthiophene-3-carboxylate;methyl 2-[(5-methylthiophen-2-yl)carbamoylamino]-5-propan-2-ylthiophene-3-carboxylate is C.CCc1nnc(NC(=O)Nc2sc(C(C)(C)C)cc2C(=O)OC)s1.CCn1ccc(NC(=O)Nc2cc(C(C)(C)C)sc2C(=O)OC)n1.COC(=O)c1cc(C(C)(C)C)sc1NC(=O)Nc1ccccc1.COC(=O)c1cc(C(C)C)sc1NC(=O)Nc1ccc(C)cc1.COC(=O)c1cc(C(C)C)sc1NC(=O)Nc1ccc(C)s1.COC(=O)c1oc(C(C)(C)C)cc1NC(=O)Nc1ccc(C)cc1.COC(=O)c1sc(C(C)(C)C)cc1NC(=O)Nc1ccn(C(C)C)c1.
What is the InChIKey of methane;methyl 5-tert-butyl-3-[(1-ethylpyrazol-3-yl)carbamoylamino]thiophene-2-carboxylate;methyl 5-tert-butyl-2-[(5-ethyl-1,3,4-thiadiazol-2-yl)carbamoylamino]thiophene-3-carboxylate;methyl 5-tert-butyl-3-[(4-methylphenyl)carbamoylamino]furan-2-carboxylate;methyl 5-tert-butyl-2-(phenylcarbamoylamino)thiophene-3-carboxylate;methyl 5-tert-butyl-3-[(1-propan-2-ylpyrrol-3-yl)carbamoylamino]thiophene-2-carboxylate;methyl 2-[(4-methylphenyl)carbamoylamino]-5-propan-2-ylthiophene-3-carboxylate;methyl 2-[(5-methylthiophen-2-yl)carbamoylamino]-5-propan-2-ylthiophene-3-carboxylate?
The InChIKey is AHPLQFFSLSHOFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N3O3S.C18H22N2O4.2C17H20N2O3S.C16H22N4O3S.C15H20N4O3S2.C15H18N2O3S2.CH4/c1-11(2)21-8-7-12(10-21)19-17(23)20-13-9-14(18(3,4)5)25-15(13)16(22)24-6;1-11-6-8-12(9-7-11)19-17(22)20-13-10-14(18(2,3)4)24-15(13)16(21)23-5;1-10(2)14-9-13(16(20)22-4)15(23-14)19-17(21)18-12-7-5-11(3)6-8-12;1-17(2,3)13-10-12(15(20)22-4)14(23-13)19-16(21)18-11-8-6-5-7-9-11;1-6-20-8-7-12(19-20)18-15(22)17-10-9-11(16(2,3)4)24-13(10)14(21)23-5;1-6-10-18-19-14(24-10)17-13(21)16-11-8(12(20)22-5)7-9(23-11)15(2,3)4;1-8(2)11-7-10(14(18)20-4)13(22-11)17-15(19)16-12-6-5-9(3)21-12;/h7-11H,1-6H3,(H2,19,20,23);6-10H,1-5H3,(H2,19,20,22);2*5-10H,1-4H3,(H2,18,19,21);7-9H,6H2,1-5H3,(H2,17,18,19,22);7H,6H2,1-5H3,(H2,16,17,19,21);5-8H,1-4H3,(H2,16,17,19);1H4.
What are the key properties of methane;methyl 5-tert-butyl-3-[(1-ethylpyrazol-3-yl)carbamoylamino]thiophene-2-carboxylate;methyl 5-tert-butyl-2-[(5-ethyl-1,3,4-thiadiazol-2-yl)carbamoylamino]thiophene-3-carboxylate;methyl 5-tert-butyl-3-[(4-methylphenyl)carbamoylamino]furan-2-carboxylate;methyl 5-tert-butyl-2-(phenylcarbamoylamino)thiophene-3-carboxylate;methyl 5-tert-butyl-3-[(1-propan-2-ylpyrrol-3-yl)carbamoylamino]thiophene-2-carboxylate;methyl 2-[(4-methylphenyl)carbamoylamino]-5-propan-2-ylthiophene-3-carboxylate;methyl 2-[(5-methylthiophen-2-yl)carbamoylamino]-5-propan-2-ylthiophene-3-carboxylate?
methane;methyl 5-tert-butyl-3-[(1-ethylpyrazol-3-yl)carbamoylamino]thiophene-2-carboxylate;methyl 5-tert-butyl-2-[(5-ethyl-1,3,4-thiadiazol-2-yl)carbamoylamino]thiophene-3-carboxylate;methyl 5-tert-butyl-3-[(4-methylphenyl)carbamoylamino]furan-2-carboxylate;methyl 5-tert-butyl-2-(phenylcarbamoylamino)thiophene-3-carboxylate;methyl 5-tert-butyl-3-[(1-propan-2-ylpyrrol-3-yl)carbamoylamino]thiophene-2-carboxylate;methyl 2-[(4-methylphenyl)carbamoylamino]-5-propan-2-ylthiophene-3-carboxylate;methyl 2-[(5-methylthiophen-2-yl)carbamoylamino]-5-propan-2-ylthiophene-3-carboxylate has a molecular weight of 2432.14 g/mol, XLogP of 31.15, 26 rotatable bonds, 14 hydrogen bond donors, and 35 hydrogen bond acceptors.
Where does this data come from?
All data for methane;methyl 5-tert-butyl-3-[(1-ethylpyrazol-3-yl)carbamoylamino]thiophene-2-carboxylate;methyl 5-tert-butyl-2-[(5-ethyl-1,3,4-thiadiazol-2-yl)carbamoylamino]thiophene-3-carboxylate;methyl 5-tert-butyl-3-[(4-methylphenyl)carbamoylamino]furan-2-carboxylate;methyl 5-tert-butyl-2-(phenylcarbamoylamino)thiophene-3-carboxylate;methyl 5-tert-butyl-3-[(1-propan-2-ylpyrrol-3-yl)carbamoylamino]thiophene-2-carboxylate;methyl 2-[(4-methylphenyl)carbamoylamino]-5-propan-2-ylthiophene-3-carboxylate;methyl 2-[(5-methylthiophen-2-yl)carbamoylamino]-5-propan-2-ylthiophene-3-carboxylate is sourced from PubChem (CID 157117816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).