methyl (6S)-2-[[(E)-3-(1,5-dimethylpyrazol-4-yl)prop-2-enoyl]amino]-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

C24H25N3O3S — CID 1235979

IUPACmethyl (6S)-2-[[(E)-3-(1,5-dimethylpyrazol-4-yl)prop-2-enoyl]amino]-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCOC(=O)c1c(NC(=O)/C=C/c2cnn(C)c2C)sc2c1CC[C@H](c1ccccc1)C2
InChIInChI=1S/C24H25N3O3S/c1-15-18(14-25-27(15)2)10-12-21(28)26-23-22(24(29)30-3)19-11-9-17(13-20(19)31-23)16-7-5-4-6-8-16/h4-8,10,12,14,17H,9,11,13H2,1-3H3,(H,26,28)/b12-10+/t17-/m0/s1
InChIKeyCYQJLJOJGXZAGM-JICACKBISA-N
MW435.55 g/mol
LogP4.50
Rot. Bonds5

About methyl (6S)-2-[[(E)-3-(1,5-dimethylpyrazol-4-yl)prop-2-enoyl]amino]-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

methyl (6S)-2-[[(E)-3-(1,5-dimethylpyrazol-4-yl)prop-2-enoyl]amino]-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (PubChem CID 1235979) has the molecular formula C24H25N3O3S and a molecular weight of 435.55 g/mol. Its IUPAC name is methyl (6S)-2-[[(E)-3-(1,5-dimethylpyrazol-4-yl)prop-2-enoyl]amino]-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl (6S)-2-[[(E)-3-(1,5-dimethylpyrazol-4-yl)prop-2-enoyl]amino]-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
PubChem CID1235979
Molecular FormulaC24H25N3O3S
Molecular Weight435.55 g/mol
Exact Mass435.16
IUPAC Namemethyl (6S)-2-[[(E)-3-(1,5-dimethylpyrazol-4-yl)prop-2-enoyl]amino]-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCOC(=O)c1c(NC(=O)/C=C/c2cnn(C)c2C)sc2c1CC[C@H](c1ccccc1)C2
InChIInChI=1S/C24H25N3O3S/c1-15-18(14-25-27(15)2)10-12-21(28)26-23-22(24(29)30-3)19-11-9-17(13-20(19)31-23)16-7-5-4-6-8-16/h4-8,10,12,14,17H,9,11,13H2,1-3H3,(H,26,28)/b12-10+/t17-/m0/s1
InChIKeyCYQJLJOJGXZAGM-JICACKBISA-N
XLogP4.50
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.55
LogP ≤ 54.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

methyl (6R)-2-[[(Z)-3-(3,4-dichlorophenyl)prop-2-enoyl]amino]-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 92949865
ethyl (6R)-2-[[(E)-3-(1,5-dimethylpyrazol-4-yl)prop-2-enoyl]amino]-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 1001159
methyl 2-acetamido-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 22339816
ethyl 2-[[(E)-but-2-enoyl]amino]-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 46095014
methyl (6S)-2-[(2-chloroacetyl)amino]-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 95970183
methyl 2-[(2-chloroacetyl)amino]-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 71668811
4-[(3-methoxycarbonyl-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-4-oxobutanoic acid
CID 4569952
trans-(1R,2R)-2-[[(6S)-3-methoxycarbonyl-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl]cyclohexane-1-carboxylic acid
CID 1270349
methyl (6R)-2-(3-chloropropanoylamino)-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 95970176
methyl (6S)-2-(3-chloropropanoylamino)-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 95970177
2-[2-[(3-methoxycarbonyl-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethoxy]acetic acid
CID 17377991
methyl 2-[[2-(4-bromophenyl)acetyl]amino]-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 4104845

Frequently Asked Questions

What is the IUPAC name of methyl (6S)-2-[[(E)-3-(1,5-dimethylpyrazol-4-yl)prop-2-enoyl]amino]-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The IUPAC name of methyl (6S)-2-[[(E)-3-(1,5-dimethylpyrazol-4-yl)prop-2-enoyl]amino]-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (CID 1235979) is methyl (6S)-2-[[(E)-3-(1,5-dimethylpyrazol-4-yl)prop-2-enoyl]amino]-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.
What is the SMILES notation for methyl (6S)-2-[[(E)-3-(1,5-dimethylpyrazol-4-yl)prop-2-enoyl]amino]-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The canonical SMILES for methyl (6S)-2-[[(E)-3-(1,5-dimethylpyrazol-4-yl)prop-2-enoyl]amino]-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is COC(=O)c1c(NC(=O)/C=C/c2cnn(C)c2C)sc2c1CC[C@H](c1ccccc1)C2.
What is the InChIKey of methyl (6S)-2-[[(E)-3-(1,5-dimethylpyrazol-4-yl)prop-2-enoyl]amino]-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The InChIKey is CYQJLJOJGXZAGM-JICACKBISA-N. The full InChI is InChI=1S/C24H25N3O3S/c1-15-18(14-25-27(15)2)10-12-21(28)26-23-22(24(29)30-3)19-11-9-17(13-20(19)31-23)16-7-5-4-6-8-16/h4-8,10,12,14,17H,9,11,13H2,1-3H3,(H,26,28)/b12-10+/t17-/m0/s1.
What are the key properties of methyl (6S)-2-[[(E)-3-(1,5-dimethylpyrazol-4-yl)prop-2-enoyl]amino]-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
methyl (6S)-2-[[(E)-3-(1,5-dimethylpyrazol-4-yl)prop-2-enoyl]amino]-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate has a molecular weight of 435.55 g/mol, XLogP of 4.50, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (6S)-2-[[(E)-3-(1,5-dimethylpyrazol-4-yl)prop-2-enoyl]amino]-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 1235979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).