2-[[2-(azepan-1-yl)acetyl]amino]-N-(4-ethoxyphenyl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide

C26H35N3O3S — CID 5152603

IUPAC2-[[2-(azepan-1-yl)acetyl]amino]-N-(4-ethoxyphenyl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide
SMILESCCOc1ccc(NC(=O)c2c(NC(=O)CN3CCCCCC3)sc3c2CCCCC3)cc1
InChIInChI=1S/C26H35N3O3S/c1-2-32-20-14-12-19(13-15-20)27-25(31)24-21-10-6-5-7-11-22(21)33-26(24)28-23(30)18-29-16-8-3-4-9-17-29/h12-15H,2-11,16-18H2,1H3,(H,27,31)(H,28,30)
InChIKeyGBZFHOKDBCJQJZ-UHFFFAOYSA-N
MW469.65 g/mol
LogP5.48
Rot. Bonds7

About 2-[[2-(azepan-1-yl)acetyl]amino]-N-(4-ethoxyphenyl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide

2-[[2-(azepan-1-yl)acetyl]amino]-N-(4-ethoxyphenyl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide (PubChem CID 5152603) has the molecular formula C26H35N3O3S and a molecular weight of 469.65 g/mol. Its IUPAC name is 2-[[2-(azepan-1-yl)acetyl]amino]-N-(4-ethoxyphenyl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide.

Molecular Properties

Compound Name2-[[2-(azepan-1-yl)acetyl]amino]-N-(4-ethoxyphenyl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide
PubChem CID5152603
Molecular FormulaC26H35N3O3S
Molecular Weight469.65 g/mol
Exact Mass469.24
IUPAC Name2-[[2-(azepan-1-yl)acetyl]amino]-N-(4-ethoxyphenyl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide
SMILESCCOc1ccc(NC(=O)c2c(NC(=O)CN3CCCCCC3)sc3c2CCCCC3)cc1
InChIInChI=1S/C26H35N3O3S/c1-2-32-20-14-12-19(13-15-20)27-25(31)24-21-10-6-5-7-11-22(21)33-26(24)28-23(30)18-29-16-8-3-4-9-17-29/h12-15H,2-11,16-18H2,1H3,(H,27,31)(H,28,30)
InChIKeyGBZFHOKDBCJQJZ-UHFFFAOYSA-N
XLogP5.48
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.65
LogP ≤ 55.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-(4-ethoxyphenyl)-2-[[2-(prop-2-enylamino)acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide
CID 3779792
ethyl 4-[[2-[[2-(4-methylpiperazin-1-yl)acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carbonyl]amino]benzoate
CID 2297523
N-(4-ethoxyphenyl)-2-(2-methylpropanoylamino)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide
CID 1106417
N-[3-[(4-ethoxyphenyl)carbamoyl]-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl]pyridine-4-carboxamide
CID 2854375
N-(2-methylphenyl)-2-[(2-pyrrolidin-1-ylacetyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 10475942
methyl 2-[[2-(azepan-1-yl)acetyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 17265547
methyl 2-[(2-pyrrolidin-1-ylacetyl)amino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate
CID 22197541
2-[[2-(4-methylpiperidin-1-yl)acetyl]amino]-N-phenyl-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide
CID 3450639
(6R)-N-(4-ethoxyphenyl)-6-methyl-2-[[2-[(2R)-2-methylpiperidin-1-yl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 51666818
N-(4-ethoxyphenyl)-2-[(4-nitrobenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 1268019
(6R)-2-[[2-(azepan-1-yl)acetyl]amino]-6-tert-butyl-N-(4-methoxyphenyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 26875282
2-(azepan-1-yl)-N-(3-benzoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)acetamide
CID 1079410

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(azepan-1-yl)acetyl]amino]-N-(4-ethoxyphenyl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide?
The IUPAC name of 2-[[2-(azepan-1-yl)acetyl]amino]-N-(4-ethoxyphenyl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide (CID 5152603) is 2-[[2-(azepan-1-yl)acetyl]amino]-N-(4-ethoxyphenyl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide.
What is the SMILES notation for 2-[[2-(azepan-1-yl)acetyl]amino]-N-(4-ethoxyphenyl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide?
The canonical SMILES for 2-[[2-(azepan-1-yl)acetyl]amino]-N-(4-ethoxyphenyl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide is CCOc1ccc(NC(=O)c2c(NC(=O)CN3CCCCCC3)sc3c2CCCCC3)cc1.
What is the InChIKey of 2-[[2-(azepan-1-yl)acetyl]amino]-N-(4-ethoxyphenyl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide?
The InChIKey is GBZFHOKDBCJQJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35N3O3S/c1-2-32-20-14-12-19(13-15-20)27-25(31)24-21-10-6-5-7-11-22(21)33-26(24)28-23(30)18-29-16-8-3-4-9-17-29/h12-15H,2-11,16-18H2,1H3,(H,27,31)(H,28,30).
What are the key properties of 2-[[2-(azepan-1-yl)acetyl]amino]-N-(4-ethoxyphenyl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide?
2-[[2-(azepan-1-yl)acetyl]amino]-N-(4-ethoxyphenyl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide has a molecular weight of 469.65 g/mol, XLogP of 5.48, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(azepan-1-yl)acetyl]amino]-N-(4-ethoxyphenyl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide is sourced from PubChem (CID 5152603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).