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

C24H24N2O2S — CID 3119669

IUPACN-phenyl-2-[(2-phenylacetyl)amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide
SMILESO=C(Cc1ccccc1)Nc1sc2c(c1C(=O)Nc1ccccc1)CCCCC2
InChIInChI=1S/C24H24N2O2S/c27-21(16-17-10-4-1-5-11-17)26-24-22(19-14-8-3-9-15-20(19)29-24)23(28)25-18-12-6-2-7-13-18/h1-2,4-7,10-13H,3,8-9,14-16H2,(H,25,28)(H,26,27)
InChIKeyMHJUIIIXJREMHU-UHFFFAOYSA-N
MW404.54 g/mol
LogP5.45
Rot. Bonds5

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

N-phenyl-2-[(2-phenylacetyl)amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide (PubChem CID 3119669) has the molecular formula C24H24N2O2S and a molecular weight of 404.54 g/mol. Its IUPAC name is N-phenyl-2-[(2-phenylacetyl)amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide.

Molecular Properties

Compound NameN-phenyl-2-[(2-phenylacetyl)amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide
PubChem CID3119669
Molecular FormulaC24H24N2O2S
Molecular Weight404.54 g/mol
Exact Mass404.16
IUPAC NameN-phenyl-2-[(2-phenylacetyl)amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide
SMILESO=C(Cc1ccccc1)Nc1sc2c(c1C(=O)Nc1ccccc1)CCCCC2
InChIInChI=1S/C24H24N2O2S/c27-21(16-17-10-4-1-5-11-17)26-24-22(19-14-8-3-9-15-20(19)29-24)23(28)25-18-12-6-2-7-13-18/h1-2,4-7,10-13H,3,8-9,14-16H2,(H,25,28)(H,26,27)
InChIKeyMHJUIIIXJREMHU-UHFFFAOYSA-N
XLogP5.45
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.54
LogP ≤ 55.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-((2-Bromo-2,2-difluoroacetyl)amino)-5,6,7,8-tetrahydro-N-(2-methylphenyl)-4H-cyclohepta(b)thiophene-3-carboxamide
CID 129897070
2-[(2-Fluorobenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 700253
2-Benzamido-4,5,6,7-tetrahydrobenzo[b]thiophene-3-carboxamide
CID 678544
2-(3-Methylbenzamido)-4,5,6,7-tetrahydrobenzo[b]thiophene-3-carboxamide
CID 690904
N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)benzamide
CID 755421
2-((4-(1,1-Dimethylethyl)benzoyl)amino)-4,5,6,7-tetrahydrobenzo(b)thiophene-3-carboxamide
CID 984977
5-[2-(3-Benzamidophenyl)ethynyl]-2-(carbamoylamino)thiophene-3-carboxamide
CID 25138002
N-[2-(phenylcarbamoyl)phenyl]thiophene-2-carboxamide
CID 715970
N-{4-[(2-phenylacetyl)amino]phenyl}-2-thiophenecarboxamide
CID 3162290
2-(Benzoylamino)-N-isopropyl-4,5-dimethyl-3-thiophenecarboxamide
CID 569946
2-({3-Nitro-4-methylbenzoyl}amino)-5-methyl-4-phenylthiophene-3-carboxamide
CID 1014820
4-(4-Tert-butylphenyl)-2-({3-nitrobenzoyl}amino)-5-methylthiophene-3-carboxamide
CID 1225264

Frequently Asked Questions

What is the IUPAC name of N-phenyl-2-[(2-phenylacetyl)amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide?
The IUPAC name of N-phenyl-2-[(2-phenylacetyl)amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide (CID 3119669) is N-phenyl-2-[(2-phenylacetyl)amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide.
What is the SMILES notation for N-phenyl-2-[(2-phenylacetyl)amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide?
The canonical SMILES for N-phenyl-2-[(2-phenylacetyl)amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide is O=C(Cc1ccccc1)Nc1sc2c(c1C(=O)Nc1ccccc1)CCCCC2.
What is the InChIKey of N-phenyl-2-[(2-phenylacetyl)amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide?
The InChIKey is MHJUIIIXJREMHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N2O2S/c27-21(16-17-10-4-1-5-11-17)26-24-22(19-14-8-3-9-15-20(19)29-24)23(28)25-18-12-6-2-7-13-18/h1-2,4-7,10-13H,3,8-9,14-16H2,(H,25,28)(H,26,27).
What are the key properties of N-phenyl-2-[(2-phenylacetyl)amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide?
N-phenyl-2-[(2-phenylacetyl)amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide has a molecular weight of 404.54 g/mol, XLogP of 5.45, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-phenyl-2-[(2-phenylacetyl)amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide is sourced from PubChem (CID 3119669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).