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

C26H28N2O3S — CID 4090626

IUPACN-(4-ethoxyphenyl)-2-[(2-phenylacetyl)amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide
SMILESCCOc1ccc(NC(=O)c2c(NC(=O)Cc3ccccc3)sc3c2CCCCC3)cc1
InChIInChI=1S/C26H28N2O3S/c1-2-31-20-15-13-19(14-16-20)27-25(30)24-21-11-7-4-8-12-22(21)32-26(24)28-23(29)17-18-9-5-3-6-10-18/h3,5-6,9-10,13-16H,2,4,7-8,11-12,17H2,1H3,(H,27,30)(H,28,29)
InChIKeyJKMFCZPZZSCFBC-UHFFFAOYSA-N
MW448.59 g/mol
LogP5.85
Rot. Bonds7

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

N-(4-ethoxyphenyl)-2-[(2-phenylacetyl)amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide (PubChem CID 4090626) has the molecular formula C26H28N2O3S and a molecular weight of 448.59 g/mol. Its IUPAC name is N-(4-ethoxyphenyl)-2-[(2-phenylacetyl)amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide.

Molecular Properties

Compound NameN-(4-ethoxyphenyl)-2-[(2-phenylacetyl)amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide
PubChem CID4090626
Molecular FormulaC26H28N2O3S
Molecular Weight448.59 g/mol
Exact Mass448.18
IUPAC NameN-(4-ethoxyphenyl)-2-[(2-phenylacetyl)amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide
SMILESCCOc1ccc(NC(=O)c2c(NC(=O)Cc3ccccc3)sc3c2CCCCC3)cc1
InChIInChI=1S/C26H28N2O3S/c1-2-31-20-15-13-19(14-16-20)27-25(30)24-21-11-7-4-8-12-22(21)32-26(24)28-23(29)17-18-9-5-3-6-10-18/h3,5-6,9-10,13-16H,2,4,7-8,11-12,17H2,1H3,(H,27,30)(H,28,29)
InChIKeyJKMFCZPZZSCFBC-UHFFFAOYSA-N
XLogP5.85
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.59
LogP ≤ 55.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze N-(4-ethoxyphenyl)-2-[(2-phenylacetyl)amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide with MolForge

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Related Compounds

2-(3-Methoxybenzamido)-4,5,6,7-tetrahydrobenzo[b]thiophene-3-carboxamide
CID 961926
2-[2-(2-Methoxyphenyl)acetylamino]-4,5,6,7-tetrahydrobenzo[b]thiophene-3-carbo xamide
CID 674573
3-(4-Ethoxyphenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 916362
3-methyl-N-(4-phenylmethoxyphenyl)thiophene-2-carboxamide
CID 2469877
N-(4-methoxyphenyl)-2-[(phenylacetyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 1047277
methyl 2-{[(4-propylphenoxy)acetyl]amino}-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 1743511
N-(2-ethoxyphenyl)-6-methyl-2-[(2-methylbenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 2891650
N-(2-ethoxyphenyl)-2-[(phenylacetyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 3698937
N-(2-ethoxyphenyl)-2-{[(3-methylphenyl)carbonyl]amino}-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 4587148
N-(2-methoxyphenyl)-2-[(5-methylfuran-2-yl)methylamino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide
CID 1050778
N-(4-ethoxyphenyl)-2-[(1-pyrrolidinylacetyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide
CID 1329133
N-{4-[(4-amino-5-benzoyl-3-cyano-2-thienyl)oxy]phenyl}acetamide
CID 1489051

Frequently Asked Questions

What is the IUPAC name of N-(4-ethoxyphenyl)-2-[(2-phenylacetyl)amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide?
The IUPAC name of N-(4-ethoxyphenyl)-2-[(2-phenylacetyl)amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide (CID 4090626) is N-(4-ethoxyphenyl)-2-[(2-phenylacetyl)amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide.
What is the SMILES notation for N-(4-ethoxyphenyl)-2-[(2-phenylacetyl)amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide?
The canonical SMILES for N-(4-ethoxyphenyl)-2-[(2-phenylacetyl)amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide is CCOc1ccc(NC(=O)c2c(NC(=O)Cc3ccccc3)sc3c2CCCCC3)cc1.
What is the InChIKey of N-(4-ethoxyphenyl)-2-[(2-phenylacetyl)amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide?
The InChIKey is JKMFCZPZZSCFBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N2O3S/c1-2-31-20-15-13-19(14-16-20)27-25(30)24-21-11-7-4-8-12-22(21)32-26(24)28-23(29)17-18-9-5-3-6-10-18/h3,5-6,9-10,13-16H,2,4,7-8,11-12,17H2,1H3,(H,27,30)(H,28,29).
What are the key properties of N-(4-ethoxyphenyl)-2-[(2-phenylacetyl)amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide?
N-(4-ethoxyphenyl)-2-[(2-phenylacetyl)amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide has a molecular weight of 448.59 g/mol, XLogP of 5.85, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-ethoxyphenyl)-2-[(2-phenylacetyl)amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide is sourced from PubChem (CID 4090626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).