4-[cyclopropyl-[[3-[[3-[methyl-(3-methylphenyl)carbamoyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl]phenyl]methyl]amino]cyclohexane-1-carboxylic acid

C35H41N3O4S — CID 90377825

IUPAC4-[cyclopropyl-[[3-[[3-[methyl-(3-methylphenyl)carbamoyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl]phenyl]methyl]amino]cyclohexane-1-carboxylic acid
SMILESCc1cccc(N(C)C(=O)c2c(NC(=O)c3cccc(CN(C4CCC(C(=O)O)CC4)C4CC4)c3)sc3c2CCCC3)c1
InChIInChI=1S/C35H41N3O4S/c1-22-7-5-10-28(19-22)37(2)34(40)31-29-11-3-4-12-30(29)43-33(31)36-32(39)25-9-6-8-23(20-25)21-38(27-17-18-27)26-15-13-24(14-16-26)35(41)42/h5-10,19-20,24,26-27H,3-4,11-18,21H2,1-2H3,(H,36,39)(H,41,42)
InChIKeyIVXNQRZCFCGKJH-UHFFFAOYSA-N
MW599.80 g/mol
LogP7.07
Rot. Bonds9

About 4-[cyclopropyl-[[3-[[3-[methyl-(3-methylphenyl)carbamoyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl]phenyl]methyl]amino]cyclohexane-1-carboxylic acid

4-[cyclopropyl-[[3-[[3-[methyl-(3-methylphenyl)carbamoyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl]phenyl]methyl]amino]cyclohexane-1-carboxylic acid (PubChem CID 90377825) has the molecular formula C35H41N3O4S and a molecular weight of 599.80 g/mol. Its IUPAC name is 4-[cyclopropyl-[[3-[[3-[methyl-(3-methylphenyl)carbamoyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl]phenyl]methyl]amino]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[cyclopropyl-[[3-[[3-[methyl-(3-methylphenyl)carbamoyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl]phenyl]methyl]amino]cyclohexane-1-carboxylic acid
PubChem CID90377825
Molecular FormulaC35H41N3O4S
Molecular Weight599.80 g/mol
Exact Mass599.28
IUPAC Name4-[cyclopropyl-[[3-[[3-[methyl-(3-methylphenyl)carbamoyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl]phenyl]methyl]amino]cyclohexane-1-carboxylic acid
SMILESCc1cccc(N(C)C(=O)c2c(NC(=O)c3cccc(CN(C4CCC(C(=O)O)CC4)C4CC4)c3)sc3c2CCCC3)c1
InChIInChI=1S/C35H41N3O4S/c1-22-7-5-10-28(19-22)37(2)34(40)31-29-11-3-4-12-30(29)43-33(31)36-32(39)25-9-6-8-23(20-25)21-38(27-17-18-27)26-15-13-24(14-16-26)35(41)42/h5-10,19-20,24,26-27H,3-4,11-18,21H2,1-2H3,(H,36,39)(H,41,42)
InChIKeyIVXNQRZCFCGKJH-UHFFFAOYSA-N
XLogP7.07
TPSA89.95 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500599.80
LogP ≤ 57.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 4-[cyclopropyl-[[3-[[3-[methyl-(3-methylphenyl)carbamoyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl]phenyl]methyl]amino]cyclohexane-1-carboxylic acid with MolForge

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Related Compounds

2-[[3-[[cyclopropyl(piperidin-4-yl)amino]methyl]benzoyl]amino]-N-[4-(diethylamino)phenyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 90370179
4-[2-[4-[[2-[[3-[[[1-(carboxymethyl)piperidin-4-yl]-cyclopropylamino]methyl]benzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]amino]phenyl]ethyl]benzoic acid;methane
CID 158907939
N-methyl-2-[(3-methylbenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 7203077
2-[(3-methylbenzoyl)amino]-N-propyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 2298643
2-[[3-(dimethylamino)benzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 17459327
2-[(3-methylbenzoyl)amino]-N-[[(2R)-oxolan-2-yl]methyl]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide
CID 1033254
methyl 4-[2-[4-[[2-[[3-[[cyclopropyl-[1-[2-[(2-methoxy-2-oxoethyl)-methylamino]acetyl]piperidin-4-yl]amino]methyl]benzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]amino]phenyl]ethyl]benzoate
CID 90377688
1-[[3-[[3-[[4-[3-(4-carboxyphenyl)propyl]phenyl]carbamoyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl]phenyl]methyl-propan-2-ylcarbamoyl]piperidine-4-carboxylic acid
CID 90377762
N-(3-cyano-4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-2-yl)-3-methylbenzamide
CID 903587
(6S)-N,N-diethyl-6-methyl-2-[(3-methylbenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 1372032
4-[[3-[(3-nitrophenyl)methylcarbamoyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl]cyclohexane-1-carboxylic acid
CID 22133063
3-[[2-[[3-[[3-[[4-[2-(4-carboxyphenyl)ethyl]phenyl]carbamoyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl]phenyl]methyl-cyclopropylamino]ethyl-methylamino]methyl]benzoic acid;dihydrochloride
CID 90370347

Frequently Asked Questions

What is the IUPAC name of 4-[cyclopropyl-[[3-[[3-[methyl-(3-methylphenyl)carbamoyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl]phenyl]methyl]amino]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-[cyclopropyl-[[3-[[3-[methyl-(3-methylphenyl)carbamoyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl]phenyl]methyl]amino]cyclohexane-1-carboxylic acid (CID 90377825) is 4-[cyclopropyl-[[3-[[3-[methyl-(3-methylphenyl)carbamoyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl]phenyl]methyl]amino]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[cyclopropyl-[[3-[[3-[methyl-(3-methylphenyl)carbamoyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl]phenyl]methyl]amino]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[cyclopropyl-[[3-[[3-[methyl-(3-methylphenyl)carbamoyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl]phenyl]methyl]amino]cyclohexane-1-carboxylic acid is Cc1cccc(N(C)C(=O)c2c(NC(=O)c3cccc(CN(C4CCC(C(=O)O)CC4)C4CC4)c3)sc3c2CCCC3)c1.
What is the InChIKey of 4-[cyclopropyl-[[3-[[3-[methyl-(3-methylphenyl)carbamoyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl]phenyl]methyl]amino]cyclohexane-1-carboxylic acid?
The InChIKey is IVXNQRZCFCGKJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H41N3O4S/c1-22-7-5-10-28(19-22)37(2)34(40)31-29-11-3-4-12-30(29)43-33(31)36-32(39)25-9-6-8-23(20-25)21-38(27-17-18-27)26-15-13-24(14-16-26)35(41)42/h5-10,19-20,24,26-27H,3-4,11-18,21H2,1-2H3,(H,36,39)(H,41,42).
What are the key properties of 4-[cyclopropyl-[[3-[[3-[methyl-(3-methylphenyl)carbamoyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl]phenyl]methyl]amino]cyclohexane-1-carboxylic acid?
4-[cyclopropyl-[[3-[[3-[methyl-(3-methylphenyl)carbamoyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl]phenyl]methyl]amino]cyclohexane-1-carboxylic acid has a molecular weight of 599.80 g/mol, XLogP of 7.07, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[cyclopropyl-[[3-[[3-[methyl-(3-methylphenyl)carbamoyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl]phenyl]methyl]amino]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 90377825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).