2-(4-aminophenyl)sulfanyl-N-(3-cyano-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)butanamide

C25H25N3OS2 — CID 22782159

IUPAC2-(4-aminophenyl)sulfanyl-N-(3-cyano-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)butanamide
SMILESCCC(Sc1ccc(N)cc1)C(=O)Nc1sc2c(c1C#N)CCC(c1ccccc1)C2
InChIInChI=1S/C25H25N3OS2/c1-2-22(30-19-11-9-18(27)10-12-19)24(29)28-25-21(15-26)20-13-8-17(14-23(20)31-25)16-6-4-3-5-7-16/h3-7,9-12,17,22H,2,8,13-14,27H2,1H3,(H,28,29)
InChIKeySGQMUNPODCNVHD-UHFFFAOYSA-N
MW447.63 g/mol
LogP5.98
Rot. Bonds6

About 2-(4-aminophenyl)sulfanyl-N-(3-cyano-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)butanamide

2-(4-aminophenyl)sulfanyl-N-(3-cyano-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)butanamide (PubChem CID 22782159) has the molecular formula C25H25N3OS2 and a molecular weight of 447.63 g/mol. Its IUPAC name is 2-(4-aminophenyl)sulfanyl-N-(3-cyano-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)butanamide.

Molecular Properties

Compound Name2-(4-aminophenyl)sulfanyl-N-(3-cyano-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)butanamide
PubChem CID22782159
Molecular FormulaC25H25N3OS2
Molecular Weight447.63 g/mol
Exact Mass447.14
IUPAC Name2-(4-aminophenyl)sulfanyl-N-(3-cyano-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)butanamide
SMILESCCC(Sc1ccc(N)cc1)C(=O)Nc1sc2c(c1C#N)CCC(c1ccccc1)C2
InChIInChI=1S/C25H25N3OS2/c1-2-22(30-19-11-9-18(27)10-12-19)24(29)28-25-21(15-26)20-13-8-17(14-23(20)31-25)16-6-4-3-5-7-16/h3-7,9-12,17,22H,2,8,13-14,27H2,1H3,(H,28,29)
InChIKeySGQMUNPODCNVHD-UHFFFAOYSA-N
XLogP5.98
TPSA78.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.63
LogP ≤ 55.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze 2-(4-aminophenyl)sulfanyl-N-(3-cyano-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)butanamide with MolForge

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Related Compounds

ethyl 2-[2-(4-aminophenyl)sulfanylbutanoylamino]-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 23099528
(E)-4-[3-[1-[(3-cyano-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-1-oxobutan-2-yl]sulfanylanilino]-4-oxobut-2-enoic acid
CID 18898154
N-[3-[1-[(3-cyano-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-1-oxobutan-2-yl]sulfanylphenyl]-3-methylbenzamide
CID 18911414
N-(3-cyano-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-[3-[(4-methylphenyl)carbamothioylamino]phenyl]sulfanylbutanamide
CID 19317603
N-(3-cyano-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-[[3-(4-methoxyphenyl)-5-oxo-2H-oxadiazol-3-ium-4-yl]sulfanyl]butanamide
CID 53293858
N-[(E)-3-[3-[1-[(3-cyano-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-1-oxobutan-2-yl]sulfanylanilino]-1-(2,6-dichlorophenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 19050890
N-[(E)-3-[3-[1-[(3-cyano-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-1-oxobutan-2-yl]sulfanylanilino]-1-naphthalen-1-yl-3-oxoprop-1-en-2-yl]benzamide
CID 19052870
2-chloro-N-[(6R)-3-cyano-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]acetamide
CID 95970180
2-(3-acetamidophenyl)sulfanyl-N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)butanamide
CID 18908773
(1R,6S)-6-[[(6S)-3-cyano-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl]-3,4-dimethylcyclohex-3-ene-1-carboxylic acid
CID 98337359
N-[3-[2-[(3-cyano-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxo-1-phenylethyl]sulfanylphenyl]pentanamide
CID 18909731
N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-[3-[(2-phenoxyacetyl)amino]phenyl]sulfanylbutanamide
CID 18910885

Frequently Asked Questions

What is the IUPAC name of 2-(4-aminophenyl)sulfanyl-N-(3-cyano-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)butanamide?
The IUPAC name of 2-(4-aminophenyl)sulfanyl-N-(3-cyano-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)butanamide (CID 22782159) is 2-(4-aminophenyl)sulfanyl-N-(3-cyano-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)butanamide.
What is the SMILES notation for 2-(4-aminophenyl)sulfanyl-N-(3-cyano-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)butanamide?
The canonical SMILES for 2-(4-aminophenyl)sulfanyl-N-(3-cyano-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)butanamide is CCC(Sc1ccc(N)cc1)C(=O)Nc1sc2c(c1C#N)CCC(c1ccccc1)C2.
What is the InChIKey of 2-(4-aminophenyl)sulfanyl-N-(3-cyano-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)butanamide?
The InChIKey is SGQMUNPODCNVHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N3OS2/c1-2-22(30-19-11-9-18(27)10-12-19)24(29)28-25-21(15-26)20-13-8-17(14-23(20)31-25)16-6-4-3-5-7-16/h3-7,9-12,17,22H,2,8,13-14,27H2,1H3,(H,28,29).
What are the key properties of 2-(4-aminophenyl)sulfanyl-N-(3-cyano-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)butanamide?
2-(4-aminophenyl)sulfanyl-N-(3-cyano-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)butanamide has a molecular weight of 447.63 g/mol, XLogP of 5.98, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-aminophenyl)sulfanyl-N-(3-cyano-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)butanamide is sourced from PubChem (CID 22782159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).