2-(4-aminophenyl)sulfanyl-N-[3-cyano-4-(4-methylphenyl)thiophen-2-yl]-2-phenylacetamide

C26H21N3OS2 — CID 23094859

IUPAC2-(4-aminophenyl)sulfanyl-N-[3-cyano-4-(4-methylphenyl)thiophen-2-yl]-2-phenylacetamide
SMILESCc1ccc(-c2csc(NC(=O)C(Sc3ccc(N)cc3)c3ccccc3)c2C#N)cc1
InChIInChI=1S/C26H21N3OS2/c1-17-7-9-18(10-8-17)23-16-31-26(22(23)15-27)29-25(30)24(19-5-3-2-4-6-19)32-21-13-11-20(28)12-14-21/h2-14,16,24H,28H2,1H3,(H,29,30)
InChIKeyFMICAJPMGPDYHT-UHFFFAOYSA-N
MW455.61 g/mol
LogP6.65
Rot. Bonds6

About 2-(4-aminophenyl)sulfanyl-N-[3-cyano-4-(4-methylphenyl)thiophen-2-yl]-2-phenylacetamide

2-(4-aminophenyl)sulfanyl-N-[3-cyano-4-(4-methylphenyl)thiophen-2-yl]-2-phenylacetamide (PubChem CID 23094859) has the molecular formula C26H21N3OS2 and a molecular weight of 455.61 g/mol. Its IUPAC name is 2-(4-aminophenyl)sulfanyl-N-[3-cyano-4-(4-methylphenyl)thiophen-2-yl]-2-phenylacetamide.

Molecular Properties

Compound Name2-(4-aminophenyl)sulfanyl-N-[3-cyano-4-(4-methylphenyl)thiophen-2-yl]-2-phenylacetamide
PubChem CID23094859
Molecular FormulaC26H21N3OS2
Molecular Weight455.61 g/mol
Exact Mass455.11
IUPAC Name2-(4-aminophenyl)sulfanyl-N-[3-cyano-4-(4-methylphenyl)thiophen-2-yl]-2-phenylacetamide
SMILESCc1ccc(-c2csc(NC(=O)C(Sc3ccc(N)cc3)c3ccccc3)c2C#N)cc1
InChIInChI=1S/C26H21N3OS2/c1-17-7-9-18(10-8-17)23-16-31-26(22(23)15-27)29-25(30)24(19-5-3-2-4-6-19)32-21-13-11-20(28)12-14-21/h2-14,16,24H,28H2,1H3,(H,29,30)
InChIKeyFMICAJPMGPDYHT-UHFFFAOYSA-N
XLogP6.65
TPSA78.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.61
LogP ≤ 56.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[3-[2-[[3-cyano-4-(4-methylphenyl)thiophen-2-yl]amino]-2-oxo-1-phenylethyl]sulfanylphenyl]-4-methylbenzamide
CID 18911598
N-[3-[2-[(3-cyano-4-phenylthiophen-2-yl)amino]-2-oxo-1-phenylethyl]sulfanylphenyl]-4-methylbenzamide
CID 18911600
N-[3-[2-[[3-cyano-4-(4-methylphenyl)thiophen-2-yl]amino]-2-oxo-1-phenylethyl]sulfanylphenyl]-3-methylbenzamide
CID 18911466
N-[3-[2-[[3-cyano-4-(4-methylphenyl)thiophen-2-yl]amino]-2-oxo-1-phenylethyl]sulfanylphenyl]-2,6-dimethoxybenzamide
CID 18911994
N-(3-cyano-4-phenylthiophen-2-yl)-2-phenyl-2-[3-(phenylcarbamothioylamino)phenyl]sulfanylacetamide
CID 19317525
2-[[3-[2-[(3-cyano-4-phenylthiophen-2-yl)amino]-2-oxo-1-phenylethyl]sulfanylphenyl]carbamoyl]benzoic acid
CID 18897680
N-(3-cyano-4-phenylthiophen-2-yl)-2-[3-[(2-phenoxyacetyl)amino]phenyl]sulfanyl-2-phenylacetamide
CID 18910940
3-chloro-N-[3-[2-[(3-cyano-4-phenylthiophen-2-yl)amino]-2-oxo-1-phenylethyl]sulfanylphenyl]benzamide
CID 18910544
N-[(E)-3-[3-[2-[[3-cyano-4-(4-methylphenyl)thiophen-2-yl]amino]-2-oxo-1-phenylethyl]sulfanylanilino]-1-(4-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 19051734
N-[(E)-3-[3-[2-[[3-cyano-4-(4-methylphenyl)thiophen-2-yl]amino]-2-oxo-1-phenylethyl]sulfanylanilino]-1-(2,3-dimethoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 19051074
N-[3-[2-[(3-cyano-4-phenylthiophen-2-yl)amino]-2-oxo-1-phenylethyl]sulfanylphenyl]-3-nitrobenzamide
CID 18910676
N-[3-[1-[(3-cyano-4-phenylthiophen-2-yl)amino]-1-oxopropan-2-yl]sulfanylphenyl]-4-methylbenzamide
CID 18911501

Frequently Asked Questions

What is the IUPAC name of 2-(4-aminophenyl)sulfanyl-N-[3-cyano-4-(4-methylphenyl)thiophen-2-yl]-2-phenylacetamide?
The IUPAC name of 2-(4-aminophenyl)sulfanyl-N-[3-cyano-4-(4-methylphenyl)thiophen-2-yl]-2-phenylacetamide (CID 23094859) is 2-(4-aminophenyl)sulfanyl-N-[3-cyano-4-(4-methylphenyl)thiophen-2-yl]-2-phenylacetamide.
What is the SMILES notation for 2-(4-aminophenyl)sulfanyl-N-[3-cyano-4-(4-methylphenyl)thiophen-2-yl]-2-phenylacetamide?
The canonical SMILES for 2-(4-aminophenyl)sulfanyl-N-[3-cyano-4-(4-methylphenyl)thiophen-2-yl]-2-phenylacetamide is Cc1ccc(-c2csc(NC(=O)C(Sc3ccc(N)cc3)c3ccccc3)c2C#N)cc1.
What is the InChIKey of 2-(4-aminophenyl)sulfanyl-N-[3-cyano-4-(4-methylphenyl)thiophen-2-yl]-2-phenylacetamide?
The InChIKey is FMICAJPMGPDYHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21N3OS2/c1-17-7-9-18(10-8-17)23-16-31-26(22(23)15-27)29-25(30)24(19-5-3-2-4-6-19)32-21-13-11-20(28)12-14-21/h2-14,16,24H,28H2,1H3,(H,29,30).
What are the key properties of 2-(4-aminophenyl)sulfanyl-N-[3-cyano-4-(4-methylphenyl)thiophen-2-yl]-2-phenylacetamide?
2-(4-aminophenyl)sulfanyl-N-[3-cyano-4-(4-methylphenyl)thiophen-2-yl]-2-phenylacetamide has a molecular weight of 455.61 g/mol, XLogP of 6.65, 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-4-(4-methylphenyl)thiophen-2-yl]-2-phenylacetamide is sourced from PubChem (CID 23094859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).