2-[(3-bromobenzoyl)amino]-N-naphthalen-1-yl-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide

C25H19BrN2O2S — CID 4238314

IUPAC2-[(3-bromobenzoyl)amino]-N-naphthalen-1-yl-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide
SMILESO=C(Nc1sc2c(c1C(=O)Nc1cccc3ccccc13)CCC2)c1cccc(Br)c1
InChIInChI=1S/C25H19BrN2O2S/c26-17-9-3-8-16(14-17)23(29)28-25-22(19-11-5-13-21(19)31-25)24(30)27-20-12-4-7-15-6-1-2-10-18(15)20/h1-4,6-10,12,14H,5,11,13H2,(H,27,30)(H,28,29)
InChIKeyLPVCWXBKEACTIV-UHFFFAOYSA-N
MW491.41 g/mol
LogP6.66
Rot. Bonds4

About 2-[(3-bromobenzoyl)amino]-N-naphthalen-1-yl-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide

2-[(3-bromobenzoyl)amino]-N-naphthalen-1-yl-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide (PubChem CID 4238314) has the molecular formula C25H19BrN2O2S and a molecular weight of 491.41 g/mol. Its IUPAC name is 2-[(3-bromobenzoyl)amino]-N-naphthalen-1-yl-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide.

Molecular Properties

Compound Name2-[(3-bromobenzoyl)amino]-N-naphthalen-1-yl-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide
PubChem CID4238314
Molecular FormulaC25H19BrN2O2S
Molecular Weight491.41 g/mol
Exact Mass490.04
IUPAC Name2-[(3-bromobenzoyl)amino]-N-naphthalen-1-yl-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide
SMILESO=C(Nc1sc2c(c1C(=O)Nc1cccc3ccccc13)CCC2)c1cccc(Br)c1
InChIInChI=1S/C25H19BrN2O2S/c26-17-9-3-8-16(14-17)23(29)28-25-22(19-11-5-13-21(19)31-25)24(30)27-20-12-4-7-15-6-1-2-10-18(15)20/h1-4,6-10,12,14H,5,11,13H2,(H,27,30)(H,28,29)
InChIKeyLPVCWXBKEACTIV-UHFFFAOYSA-N
XLogP6.66
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.41
LogP ≤ 56.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 2-[(3-bromobenzoyl)amino]-N-naphthalen-1-yl-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide with MolForge

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Related Compounds

2-[(4-bromobenzoyl)amino]-N-(2-ethylphenyl)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide
CID 3746120
4-[[3-(naphthalen-1-ylcarbamoyl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl]amino]-4-oxobutanoic acid
CID 1047347
methyl 2-[(3-bromobenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 1184473
6-tert-butyl-2-[(3-methylbenzoyl)amino]-N-naphthalen-1-yl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 4530052
methyl 2-[[3-[(3-methoxycarbonyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)carbamoyl]benzoyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 4161537
methyl N-[2-(naphthalene-1-carbonylamino)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carbonyl]carbamate
CID 7521473
ethane;N-methyl-2-(naphthalene-1-carbonylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 45124723
ethyl 2-(anthracene-9-carbonylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 23876539
ethyl 2-(naphthalene-1-carbonylamino)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 1049875
N-[3-(benzylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-5-bromopyridine-3-carboxamide
CID 16559615
[1-(naphthalen-1-ylamino)-1-oxopropan-2-yl] 2-acetamido-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 42975683
2-[(3-chlorobenzoyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 4293692

Frequently Asked Questions

What is the IUPAC name of 2-[(3-bromobenzoyl)amino]-N-naphthalen-1-yl-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide?
The IUPAC name of 2-[(3-bromobenzoyl)amino]-N-naphthalen-1-yl-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide (CID 4238314) is 2-[(3-bromobenzoyl)amino]-N-naphthalen-1-yl-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide.
What is the SMILES notation for 2-[(3-bromobenzoyl)amino]-N-naphthalen-1-yl-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide?
The canonical SMILES for 2-[(3-bromobenzoyl)amino]-N-naphthalen-1-yl-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide is O=C(Nc1sc2c(c1C(=O)Nc1cccc3ccccc13)CCC2)c1cccc(Br)c1.
What is the InChIKey of 2-[(3-bromobenzoyl)amino]-N-naphthalen-1-yl-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide?
The InChIKey is LPVCWXBKEACTIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19BrN2O2S/c26-17-9-3-8-16(14-17)23(29)28-25-22(19-11-5-13-21(19)31-25)24(30)27-20-12-4-7-15-6-1-2-10-18(15)20/h1-4,6-10,12,14H,5,11,13H2,(H,27,30)(H,28,29).
What are the key properties of 2-[(3-bromobenzoyl)amino]-N-naphthalen-1-yl-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide?
2-[(3-bromobenzoyl)amino]-N-naphthalen-1-yl-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide has a molecular weight of 491.41 g/mol, XLogP of 6.66, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-bromobenzoyl)amino]-N-naphthalen-1-yl-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide is sourced from PubChem (CID 4238314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).