N-[3-[2-[(3-cyano-4-phenylthiophen-2-yl)amino]-2-oxo-1-phenylethyl]sulfanylphenyl]-4-methylbenzamide

C33H25N3O2S2 — CID 18911600

IUPACN-[3-[2-[(3-cyano-4-phenylthiophen-2-yl)amino]-2-oxo-1-phenylethyl]sulfanylphenyl]-4-methylbenzamide
SMILESCc1ccc(C(=O)Nc2cccc(SC(C(=O)Nc3scc(-c4ccccc4)c3C#N)c3ccccc3)c2)cc1
InChIInChI=1S/C33H25N3O2S2/c1-22-15-17-25(18-16-22)31(37)35-26-13-8-14-27(19-26)40-30(24-11-6-3-7-12-24)32(38)36-33-28(20-34)29(21-39-33)23-9-4-2-5-10-23/h2-19,21,30H,1H3,(H,35,37)(H,36,38)
InChIKeyVQHKWOJIDQKJRM-UHFFFAOYSA-N
MW559.72 g/mol
LogP8.32
Rot. Bonds8

About N-[3-[2-[(3-cyano-4-phenylthiophen-2-yl)amino]-2-oxo-1-phenylethyl]sulfanylphenyl]-4-methylbenzamide

N-[3-[2-[(3-cyano-4-phenylthiophen-2-yl)amino]-2-oxo-1-phenylethyl]sulfanylphenyl]-4-methylbenzamide (PubChem CID 18911600) has the molecular formula C33H25N3O2S2 and a molecular weight of 559.72 g/mol. Its IUPAC name is N-[3-[2-[(3-cyano-4-phenylthiophen-2-yl)amino]-2-oxo-1-phenylethyl]sulfanylphenyl]-4-methylbenzamide.

Molecular Properties

Compound NameN-[3-[2-[(3-cyano-4-phenylthiophen-2-yl)amino]-2-oxo-1-phenylethyl]sulfanylphenyl]-4-methylbenzamide
PubChem CID18911600
Molecular FormulaC33H25N3O2S2
Molecular Weight559.72 g/mol
Exact Mass559.14
IUPAC NameN-[3-[2-[(3-cyano-4-phenylthiophen-2-yl)amino]-2-oxo-1-phenylethyl]sulfanylphenyl]-4-methylbenzamide
SMILESCc1ccc(C(=O)Nc2cccc(SC(C(=O)Nc3scc(-c4ccccc4)c3C#N)c3ccccc3)c2)cc1
InChIInChI=1S/C33H25N3O2S2/c1-22-15-17-25(18-16-22)31(37)35-26-13-8-14-27(19-26)40-30(24-11-6-3-7-12-24)32(38)36-33-28(20-34)29(21-39-33)23-9-4-2-5-10-23/h2-19,21,30H,1H3,(H,35,37)(H,36,38)
InChIKeyVQHKWOJIDQKJRM-UHFFFAOYSA-N
XLogP8.32
TPSA81.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500559.72
LogP ≤ 58.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze N-[3-[2-[(3-cyano-4-phenylthiophen-2-yl)amino]-2-oxo-1-phenylethyl]sulfanylphenyl]-4-methylbenzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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-(4-methylphenyl)thiophen-2-yl]amino]-2-oxo-1-phenylethyl]sulfanylphenyl]-3-methylbenzamide
CID 18911466
N-[3-[1-[(3-cyano-4-phenylthiophen-2-yl)amino]-1-oxopropan-2-yl]sulfanylphenyl]-4-methylbenzamide
CID 18911501
N-[3-[2-[[3-cyano-4-(4-methylphenyl)thiophen-2-yl]amino]-2-oxo-1-phenylethyl]sulfanylphenyl]-2,6-dimethoxybenzamide
CID 18911994
3-chloro-N-[3-[2-[(3-cyano-4-phenylthiophen-2-yl)amino]-2-oxo-1-phenylethyl]sulfanylphenyl]benzamide
CID 18910544
N-[3-[1-[[3-cyano-4-(4-methylphenyl)thiophen-2-yl]amino]-1-oxopropan-2-yl]sulfanylphenyl]-4-methylbenzamide
CID 18911499
2-[[3-[2-[(3-cyano-4-phenylthiophen-2-yl)amino]-2-oxo-1-phenylethyl]sulfanylphenyl]carbamoyl]benzoic acid
CID 18897680
N-[3-[2-[(3-cyano-4-phenylthiophen-2-yl)amino]-2-oxo-1-phenylethyl]sulfanylphenyl]-3-nitrobenzamide
CID 18910676
N-(3-cyano-4-phenylthiophen-2-yl)-2-phenyl-2-[3-(phenylcarbamothioylamino)phenyl]sulfanylacetamide
CID 19317525
N-[3-[1-[(3-cyano-4-phenylthiophen-2-yl)amino]-1-oxopropan-2-yl]sulfanylphenyl]-3-methylbenzamide
CID 18911369
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-(3-cyano-4-phenylthiophen-2-yl)-2-[3-[(2-phenoxyacetyl)amino]phenyl]sulfanyl-2-phenylacetamide
CID 18910940

Frequently Asked Questions

What is the IUPAC name of N-[3-[2-[(3-cyano-4-phenylthiophen-2-yl)amino]-2-oxo-1-phenylethyl]sulfanylphenyl]-4-methylbenzamide?
The IUPAC name of N-[3-[2-[(3-cyano-4-phenylthiophen-2-yl)amino]-2-oxo-1-phenylethyl]sulfanylphenyl]-4-methylbenzamide (CID 18911600) is N-[3-[2-[(3-cyano-4-phenylthiophen-2-yl)amino]-2-oxo-1-phenylethyl]sulfanylphenyl]-4-methylbenzamide.
What is the SMILES notation for N-[3-[2-[(3-cyano-4-phenylthiophen-2-yl)amino]-2-oxo-1-phenylethyl]sulfanylphenyl]-4-methylbenzamide?
The canonical SMILES for N-[3-[2-[(3-cyano-4-phenylthiophen-2-yl)amino]-2-oxo-1-phenylethyl]sulfanylphenyl]-4-methylbenzamide is Cc1ccc(C(=O)Nc2cccc(SC(C(=O)Nc3scc(-c4ccccc4)c3C#N)c3ccccc3)c2)cc1.
What is the InChIKey of N-[3-[2-[(3-cyano-4-phenylthiophen-2-yl)amino]-2-oxo-1-phenylethyl]sulfanylphenyl]-4-methylbenzamide?
The InChIKey is VQHKWOJIDQKJRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H25N3O2S2/c1-22-15-17-25(18-16-22)31(37)35-26-13-8-14-27(19-26)40-30(24-11-6-3-7-12-24)32(38)36-33-28(20-34)29(21-39-33)23-9-4-2-5-10-23/h2-19,21,30H,1H3,(H,35,37)(H,36,38).
What are the key properties of N-[3-[2-[(3-cyano-4-phenylthiophen-2-yl)amino]-2-oxo-1-phenylethyl]sulfanylphenyl]-4-methylbenzamide?
N-[3-[2-[(3-cyano-4-phenylthiophen-2-yl)amino]-2-oxo-1-phenylethyl]sulfanylphenyl]-4-methylbenzamide has a molecular weight of 559.72 g/mol, XLogP of 8.32, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[2-[(3-cyano-4-phenylthiophen-2-yl)amino]-2-oxo-1-phenylethyl]sulfanylphenyl]-4-methylbenzamide is sourced from PubChem (CID 18911600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).