(2S)-N-(3-cyano-4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-2-yl)-2-phenyl-2-phenylsulfanylacetamide

C25H24N2OS2 — CID 7027396

IUPAC(2S)-N-(3-cyano-4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-2-yl)-2-phenyl-2-phenylsulfanylacetamide
SMILESN#Cc1c(NC(=O)[C@@H](Sc2ccccc2)c2ccccc2)sc2c1CCCCCC2
InChIInChI=1S/C25H24N2OS2/c26-17-21-20-15-9-1-2-10-16-22(20)30-25(21)27-24(28)23(18-11-5-3-6-12-18)29-19-13-7-4-8-14-19/h3-8,11-14,23H,1-2,9-10,15-16H2,(H,27,28)/t23-/m0/s1
InChIKeyGRYABEUGUGJAEO-QHCPKHFHSA-N
MW432.61 g/mol
LogP6.75
Rot. Bonds5

About (2S)-N-(3-cyano-4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-2-yl)-2-phenyl-2-phenylsulfanylacetamide

(2S)-N-(3-cyano-4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-2-yl)-2-phenyl-2-phenylsulfanylacetamide (PubChem CID 7027396) has the molecular formula C25H24N2OS2 and a molecular weight of 432.61 g/mol. Its IUPAC name is (2S)-N-(3-cyano-4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-2-yl)-2-phenyl-2-phenylsulfanylacetamide.

Molecular Properties

Compound Name(2S)-N-(3-cyano-4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-2-yl)-2-phenyl-2-phenylsulfanylacetamide
PubChem CID7027396
Molecular FormulaC25H24N2OS2
Molecular Weight432.61 g/mol
Exact Mass432.13
IUPAC Name(2S)-N-(3-cyano-4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-2-yl)-2-phenyl-2-phenylsulfanylacetamide
SMILESN#Cc1c(NC(=O)[C@@H](Sc2ccccc2)c2ccccc2)sc2c1CCCCCC2
InChIInChI=1S/C25H24N2OS2/c26-17-21-20-15-9-1-2-10-16-22(20)30-25(21)27-24(28)23(18-11-5-3-6-12-18)29-19-13-7-4-8-14-19/h3-8,11-14,23H,1-2,9-10,15-16H2,(H,27,28)/t23-/m0/s1
InChIKeyGRYABEUGUGJAEO-QHCPKHFHSA-N
XLogP6.75
TPSA52.89 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.61
LogP ≤ 56.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (2S)-N-(3-cyano-4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-2-yl)-2-phenyl-2-phenylsulfanylacetamide with MolForge

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Related Compounds

2-(3-aminophenyl)sulfanyl-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-phenylacetamide
CID 18894623
N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-phenyl-2-[3-(phenylcarbamothioylamino)phenyl]sulfanylacetamide
CID 19317502
2-[(2-phenyl-2-phenylsulfanylacetyl)amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide
CID 3268268
N-[3-[2-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxo-1-phenylethyl]sulfanylphenyl]thiophene-2-carboxamide
CID 18911181
2-chloro-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-phenylacetamide
CID 71300013
N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-2-phenylsulfanylacetamide
CID 2970530
[(1S)-2-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxo-1-phenylethyl] acetate
CID 1186333
N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3,3-diphenylpropanamide
CID 3650163
(2S)-2-benzylsulfanyl-N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)propanamide
CID 9459480
1-N,4-N-bis(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)benzene-1,4-dicarboxamide
CID 2452546
benzhydryl-[2-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl]azanium
CID 7872782
N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)naphthalene-2-carboxamide
CID 962559

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(3-cyano-4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-2-yl)-2-phenyl-2-phenylsulfanylacetamide?
The IUPAC name of (2S)-N-(3-cyano-4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-2-yl)-2-phenyl-2-phenylsulfanylacetamide (CID 7027396) is (2S)-N-(3-cyano-4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-2-yl)-2-phenyl-2-phenylsulfanylacetamide.
What is the SMILES notation for (2S)-N-(3-cyano-4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-2-yl)-2-phenyl-2-phenylsulfanylacetamide?
The canonical SMILES for (2S)-N-(3-cyano-4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-2-yl)-2-phenyl-2-phenylsulfanylacetamide is N#Cc1c(NC(=O)[C@@H](Sc2ccccc2)c2ccccc2)sc2c1CCCCCC2.
What is the InChIKey of (2S)-N-(3-cyano-4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-2-yl)-2-phenyl-2-phenylsulfanylacetamide?
The InChIKey is GRYABEUGUGJAEO-QHCPKHFHSA-N. The full InChI is InChI=1S/C25H24N2OS2/c26-17-21-20-15-9-1-2-10-16-22(20)30-25(21)27-24(28)23(18-11-5-3-6-12-18)29-19-13-7-4-8-14-19/h3-8,11-14,23H,1-2,9-10,15-16H2,(H,27,28)/t23-/m0/s1.
What are the key properties of (2S)-N-(3-cyano-4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-2-yl)-2-phenyl-2-phenylsulfanylacetamide?
(2S)-N-(3-cyano-4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-2-yl)-2-phenyl-2-phenylsulfanylacetamide has a molecular weight of 432.61 g/mol, XLogP of 6.75, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(3-cyano-4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-2-yl)-2-phenyl-2-phenylsulfanylacetamide is sourced from PubChem (CID 7027396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).