2-[[2-(4-methoxyphenyl)acetyl]amino]-N-(3-methylphenyl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide

C26H28N2O3S — CID 3991433

IUPAC2-[[2-(4-methoxyphenyl)acetyl]amino]-N-(3-methylphenyl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide
SMILESCOc1ccc(CC(=O)Nc2sc3c(c2C(=O)Nc2cccc(C)c2)CCCCC3)cc1
InChIInChI=1S/C26H28N2O3S/c1-17-7-6-8-19(15-17)27-25(30)24-21-9-4-3-5-10-22(21)32-26(24)28-23(29)16-18-11-13-20(31-2)14-12-18/h6-8,11-15H,3-5,9-10,16H2,1-2H3,(H,27,30)(H,28,29)
InChIKeyWPIIRNKFZGLQFD-UHFFFAOYSA-N
MW448.59 g/mol
LogP5.77
Rot. Bonds6

About 2-[[2-(4-methoxyphenyl)acetyl]amino]-N-(3-methylphenyl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide

2-[[2-(4-methoxyphenyl)acetyl]amino]-N-(3-methylphenyl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide (PubChem CID 3991433) has the molecular formula C26H28N2O3S and a molecular weight of 448.59 g/mol. Its IUPAC name is 2-[[2-(4-methoxyphenyl)acetyl]amino]-N-(3-methylphenyl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide.

Molecular Properties

Compound Name2-[[2-(4-methoxyphenyl)acetyl]amino]-N-(3-methylphenyl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide
PubChem CID3991433
Molecular FormulaC26H28N2O3S
Molecular Weight448.59 g/mol
Exact Mass448.18
IUPAC Name2-[[2-(4-methoxyphenyl)acetyl]amino]-N-(3-methylphenyl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide
SMILESCOc1ccc(CC(=O)Nc2sc3c(c2C(=O)Nc2cccc(C)c2)CCCCC3)cc1
InChIInChI=1S/C26H28N2O3S/c1-17-7-6-8-19(15-17)27-25(30)24-21-9-4-3-5-10-22(21)32-26(24)28-23(29)16-18-11-13-20(31-2)14-12-18/h6-8,11-15H,3-5,9-10,16H2,1-2H3,(H,27,30)(H,28,29)
InChIKeyWPIIRNKFZGLQFD-UHFFFAOYSA-N
XLogP5.77
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.59
LogP ≤ 55.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[2-[[3-[(3-methylphenyl)carbamoyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-2-oxoethoxy]acetic acid
CID 17377394
(3R)-3-methyl-5-[[3-[(3-methylphenyl)carbamoyl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl]amino]-5-oxopentanoic acid
CID 27526555
5-[[3-[(3-methoxyphenyl)carbamoyl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl]amino]-5-oxopentanoic acid
CID 17377002
N-(3-methylphenyl)-2-[(2,2,2-trifluoroacetyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 3824895
N-(4-methoxyphenyl)-2-[(2-methylbenzoyl)amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide
CID 6618024
2-[[2-(4-methoxyphenyl)acetyl]amino]-N-(pyridin-3-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 19114688
N-(3-methylphenyl)-2-[(2-morpholin-4-ylacetyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide
CID 4209085
2-benzamido-N-(4-methoxyphenyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 2251568
(1S,6R)-6-[[3-[(3-methylphenyl)carbamoyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 27528429
methyl N-[2-[[2-(2,4-dimethylphenyl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]carbamate
CID 7597056
methyl 2-[[2-[3-[(3-methylbenzoyl)amino]phenyl]sulfanylacetyl]amino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate
CID 18911386
ethyl 2-[[2-[3-[(4-methoxybenzoyl)amino]phenyl]sulfanylacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 18909945

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(4-methoxyphenyl)acetyl]amino]-N-(3-methylphenyl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide?
The IUPAC name of 2-[[2-(4-methoxyphenyl)acetyl]amino]-N-(3-methylphenyl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide (CID 3991433) is 2-[[2-(4-methoxyphenyl)acetyl]amino]-N-(3-methylphenyl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide.
What is the SMILES notation for 2-[[2-(4-methoxyphenyl)acetyl]amino]-N-(3-methylphenyl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide?
The canonical SMILES for 2-[[2-(4-methoxyphenyl)acetyl]amino]-N-(3-methylphenyl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide is COc1ccc(CC(=O)Nc2sc3c(c2C(=O)Nc2cccc(C)c2)CCCCC3)cc1.
What is the InChIKey of 2-[[2-(4-methoxyphenyl)acetyl]amino]-N-(3-methylphenyl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide?
The InChIKey is WPIIRNKFZGLQFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N2O3S/c1-17-7-6-8-19(15-17)27-25(30)24-21-9-4-3-5-10-22(21)32-26(24)28-23(29)16-18-11-13-20(31-2)14-12-18/h6-8,11-15H,3-5,9-10,16H2,1-2H3,(H,27,30)(H,28,29).
What are the key properties of 2-[[2-(4-methoxyphenyl)acetyl]amino]-N-(3-methylphenyl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide?
2-[[2-(4-methoxyphenyl)acetyl]amino]-N-(3-methylphenyl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide has a molecular weight of 448.59 g/mol, XLogP of 5.77, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(4-methoxyphenyl)acetyl]amino]-N-(3-methylphenyl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide is sourced from PubChem (CID 3991433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).