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

C26H28N2O4S — CID 2267453

IUPACN-(2-ethoxyphenyl)-2-[(2-phenoxyacetyl)amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide
SMILESCCOc1ccccc1NC(=O)c1c(NC(=O)COc2ccccc2)sc2c1CCCCC2
InChIInChI=1S/C26H28N2O4S/c1-2-31-21-15-10-9-14-20(21)27-25(30)24-19-13-7-4-8-16-22(19)33-26(24)28-23(29)17-32-18-11-5-3-6-12-18/h3,5-6,9-12,14-15H,2,4,7-8,13,16-17H2,1H3,(H,27,30)(H,28,29)
InChIKeyRPJBSBKJWIBQIJ-UHFFFAOYSA-N
MW464.59 g/mol
LogP5.69
Rot. Bonds8

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

N-(2-ethoxyphenyl)-2-[(2-phenoxyacetyl)amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide (PubChem CID 2267453) has the molecular formula C26H28N2O4S and a molecular weight of 464.59 g/mol. Its IUPAC name is N-(2-ethoxyphenyl)-2-[(2-phenoxyacetyl)amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide.

Molecular Properties

Compound NameN-(2-ethoxyphenyl)-2-[(2-phenoxyacetyl)amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide
PubChem CID2267453
Molecular FormulaC26H28N2O4S
Molecular Weight464.59 g/mol
Exact Mass464.18
IUPAC NameN-(2-ethoxyphenyl)-2-[(2-phenoxyacetyl)amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide
SMILESCCOc1ccccc1NC(=O)c1c(NC(=O)COc2ccccc2)sc2c1CCCCC2
InChIInChI=1S/C26H28N2O4S/c1-2-31-21-15-10-9-14-20(21)27-25(30)24-19-13-7-4-8-16-22(19)33-26(24)28-23(29)17-32-18-11-5-3-6-12-18/h3,5-6,9-12,14-15H,2,4,7-8,13,16-17H2,1H3,(H,27,30)(H,28,29)
InChIKeyRPJBSBKJWIBQIJ-UHFFFAOYSA-N
XLogP5.69
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.59
LogP ≤ 55.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-{2-[(2-methoxyanilino)carbonyl]phenyl}-2-thiophenecarboxamide
CID 1116978
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
2-{[2-(3-chlorophenoxy)propanoyl]amino}-N-(2-methylphenyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 3396289
N-(2-ethoxyphenyl)-2-[(phenylacetyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 3698937
N-(2-Methoxyphenyl)-6-methyl-2-{[(5-methylfuran-2-YL)methyl]amino}-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 4285124
N-(2-ethoxyphenyl)-2-{[(3-methylphenyl)carbonyl]amino}-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 4587148
Ethyl 5-amino-4-((2-methoxyphenyl)carbamoyl)-3-methylthiophene-2-carboxylate
CID 828966
N-(2-methoxyphenyl)-2-[(5-methylfuran-2-yl)methylamino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide
CID 1050778
N-(2-ethoxyphenyl)-2-[[2-(4-methoxyphenyl)acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide
CID 2884776
N-(4-Ethoxyphenyl)-2-{[(3-methylthiophen-2-YL)methyl]amino}-4H,5H,6H,7H,8H-cyclohepta[B]thiophene-3-carboxamide
CID 3601607

Frequently Asked Questions

What is the IUPAC name of N-(2-ethoxyphenyl)-2-[(2-phenoxyacetyl)amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide?
The IUPAC name of N-(2-ethoxyphenyl)-2-[(2-phenoxyacetyl)amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide (CID 2267453) is N-(2-ethoxyphenyl)-2-[(2-phenoxyacetyl)amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide.
What is the SMILES notation for N-(2-ethoxyphenyl)-2-[(2-phenoxyacetyl)amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide?
The canonical SMILES for N-(2-ethoxyphenyl)-2-[(2-phenoxyacetyl)amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide is CCOc1ccccc1NC(=O)c1c(NC(=O)COc2ccccc2)sc2c1CCCCC2.
What is the InChIKey of N-(2-ethoxyphenyl)-2-[(2-phenoxyacetyl)amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide?
The InChIKey is RPJBSBKJWIBQIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N2O4S/c1-2-31-21-15-10-9-14-20(21)27-25(30)24-19-13-7-4-8-16-22(19)33-26(24)28-23(29)17-32-18-11-5-3-6-12-18/h3,5-6,9-12,14-15H,2,4,7-8,13,16-17H2,1H3,(H,27,30)(H,28,29).
What are the key properties of N-(2-ethoxyphenyl)-2-[(2-phenoxyacetyl)amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide?
N-(2-ethoxyphenyl)-2-[(2-phenoxyacetyl)amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide has a molecular weight of 464.59 g/mol, XLogP of 5.69, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-ethoxyphenyl)-2-[(2-phenoxyacetyl)amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide is sourced from PubChem (CID 2267453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).