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

C24H24N2O2S2 — CID 3268268

IUPAC2-[(2-phenyl-2-phenylsulfanylacetyl)amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide
SMILESNC(=O)c1c(NC(=O)C(Sc2ccccc2)c2ccccc2)sc2c1CCCCC2
InChIInChI=1S/C24H24N2O2S2/c25-22(27)20-18-14-8-3-9-15-19(18)30-24(20)26-23(28)21(16-10-4-1-5-11-16)29-17-12-6-2-7-13-17/h1-2,4-7,10-13,21H,3,8-9,14-15H2,(H2,25,27)(H,26,28)
InChIKeyQUHLKSXLBDNZMI-UHFFFAOYSA-N
MW436.60 g/mol
LogP5.59
Rot. Bonds6

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

2-[(2-phenyl-2-phenylsulfanylacetyl)amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide (PubChem CID 3268268) has the molecular formula C24H24N2O2S2 and a molecular weight of 436.60 g/mol. Its IUPAC name is 2-[(2-phenyl-2-phenylsulfanylacetyl)amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide.

Molecular Properties

Compound Name2-[(2-phenyl-2-phenylsulfanylacetyl)amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide
PubChem CID3268268
Molecular FormulaC24H24N2O2S2
Molecular Weight436.60 g/mol
Exact Mass436.13
IUPAC Name2-[(2-phenyl-2-phenylsulfanylacetyl)amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide
SMILESNC(=O)c1c(NC(=O)C(Sc2ccccc2)c2ccccc2)sc2c1CCCCC2
InChIInChI=1S/C24H24N2O2S2/c25-22(27)20-18-14-8-3-9-15-19(18)30-24(20)26-23(28)21(16-10-4-1-5-11-16)29-17-12-6-2-7-13-17/h1-2,4-7,10-13,21H,3,8-9,14-15H2,(H2,25,27)(H,26,28)
InChIKeyQUHLKSXLBDNZMI-UHFFFAOYSA-N
XLogP5.59
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.60
LogP ≤ 55.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

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Related Compounds

(2S)-N-(3-cyano-4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-2-yl)-2-phenyl-2-phenylsulfanylacetamide
CID 7027396
ethyl 2-[[2-(3-aminophenyl)sulfanyl-2-phenylacetyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 18894629
2-(3-aminophenyl)sulfanyl-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-phenylacetamide
CID 18894623
4,5-dimethyl-2-[(2-phenyl-2-phenylsulfanylacetyl)amino]thiophene-3-carboxamide
CID 2931398
4,5-dimethyl-2-[[(2S)-2-phenyl-2-phenylsulfanylacetyl]amino]thiophene-3-carboxamide
CID 1009226
ethyl 2-[[2-phenyl-2-[3-[(2-phenylacetyl)amino]phenyl]sulfanylacetyl]amino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate
CID 18911057
2-[[(2S)-2-[[(1S)-1-phenylethyl]amino]propanoyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide
CID 9248777
2-[[3-[2-[(3-methoxycarbonyl-4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-2-yl)amino]-2-oxo-1-phenylethyl]sulfanylphenyl]carbamoyl]benzoic acid
CID 18897664
[(2S)-1-[(3-carbamoyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-1-oxopropan-2-yl]-[(1R)-1-phenylethyl]azanium
CID 9248778
ethyl 2-[[2-[3-(pentanoylamino)phenyl]sulfanyl-2-phenylacetyl]amino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate
CID 18909737
2-[[3-[2-[(3-ethoxycarbonyl-4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-2-yl)amino]-2-oxo-1-phenylethyl]sulfanylphenyl]carbamoyl]benzoic acid
CID 18897665
ethyl 2-[[2-[3-[(3,4-dimethoxybenzoyl)amino]phenyl]sulfanyl-2-phenylacetyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 18909603

Frequently Asked Questions

What is the IUPAC name of 2-[(2-phenyl-2-phenylsulfanylacetyl)amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide?
The IUPAC name of 2-[(2-phenyl-2-phenylsulfanylacetyl)amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide (CID 3268268) is 2-[(2-phenyl-2-phenylsulfanylacetyl)amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide.
What is the SMILES notation for 2-[(2-phenyl-2-phenylsulfanylacetyl)amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide?
The canonical SMILES for 2-[(2-phenyl-2-phenylsulfanylacetyl)amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide is NC(=O)c1c(NC(=O)C(Sc2ccccc2)c2ccccc2)sc2c1CCCCC2.
What is the InChIKey of 2-[(2-phenyl-2-phenylsulfanylacetyl)amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide?
The InChIKey is QUHLKSXLBDNZMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N2O2S2/c25-22(27)20-18-14-8-3-9-15-19(18)30-24(20)26-23(28)21(16-10-4-1-5-11-16)29-17-12-6-2-7-13-17/h1-2,4-7,10-13,21H,3,8-9,14-15H2,(H2,25,27)(H,26,28).
What are the key properties of 2-[(2-phenyl-2-phenylsulfanylacetyl)amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide?
2-[(2-phenyl-2-phenylsulfanylacetyl)amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide has a molecular weight of 436.60 g/mol, XLogP of 5.59, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-phenyl-2-phenylsulfanylacetyl)amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide is sourced from PubChem (CID 3268268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).