3-[[(4-chlorophenyl)-methyl-oxo-λ6-sulfanylidene]amino]-2-(thiophene-2-carbonyl)prop-2-enenitrile

C15H11ClN2O2S2 — CID 3806246

IUPAC3-[[(4-chlorophenyl)-methyl-oxo-λ6-sulfanylidene]amino]-2-(thiophene-2-carbonyl)prop-2-enenitrile
SMILESCS(=O)(=NC=C(C#N)C(=O)c1cccs1)c1ccc(Cl)cc1
InChIInChI=1S/C15H11ClN2O2S2/c1-22(20,13-6-4-12(16)5-7-13)18-10-11(9-17)15(19)14-3-2-8-21-14/h2-8,10H,1H3
InChIKeyVIPBETWFSCGHNC-UHFFFAOYSA-N
MW350.85 g/mol
LogP4.15
Rot. Bonds4

About 3-[[(4-chlorophenyl)-methyl-oxo-λ6-sulfanylidene]amino]-2-(thiophene-2-carbonyl)prop-2-enenitrile

3-[[(4-chlorophenyl)-methyl-oxo-λ6-sulfanylidene]amino]-2-(thiophene-2-carbonyl)prop-2-enenitrile (PubChem CID 3806246) has the molecular formula C15H11ClN2O2S2 and a molecular weight of 350.85 g/mol. Its IUPAC name is 3-[[(4-chlorophenyl)-methyl-oxo-λ6-sulfanylidene]amino]-2-(thiophene-2-carbonyl)prop-2-enenitrile.

Molecular Properties

Compound Name3-[[(4-chlorophenyl)-methyl-oxo-λ6-sulfanylidene]amino]-2-(thiophene-2-carbonyl)prop-2-enenitrile
PubChem CID3806246
Molecular FormulaC15H11ClN2O2S2
Molecular Weight350.85 g/mol
Exact Mass350.00
IUPAC Name3-[[(4-chlorophenyl)-methyl-oxo-λ6-sulfanylidene]amino]-2-(thiophene-2-carbonyl)prop-2-enenitrile
SMILESCS(=O)(=NC=C(C#N)C(=O)c1cccs1)c1ccc(Cl)cc1
InChIInChI=1S/C15H11ClN2O2S2/c1-22(20,13-6-4-12(16)5-7-13)18-10-11(9-17)15(19)14-3-2-8-21-14/h2-8,10H,1H3
InChIKeyVIPBETWFSCGHNC-UHFFFAOYSA-N
XLogP4.15
TPSA70.29 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.85
LogP ≤ 54.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 3-[[(4-chlorophenyl)-methyl-oxo-λ6-sulfanylidene]amino]-2-(thiophene-2-carbonyl)prop-2-enenitrile 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

(E)-3-[[(4-chlorophenyl)-methyl-oxo-λ6-sulfanylidene]amino]-2-(furan-2-carbonyl)prop-2-enenitrile
CID 42554977
[4-[N-(2-cyano-2-thiophen-2-ylsulfonylethenyl)-S-methylsulfonimidoyl]phenyl] 4-chlorobenzoate
CID 5192196
(2Z)-4,4,4-trifluoro-2-[[[methyl-(4-methylphenyl)-oxo-λ6-sulfanylidene]amino]methylidene]-1-thiophen-2-ylbutane-1,3-dione
CID 6374563
(Z)-3-(3-chloro-4-hydroxyphenyl)-2-(thiophene-2-carbonyl)prop-2-enenitrile
CID 47448695
(E)-3-(4-anilinophenyl)-2-(thiophene-2-carbonyl)prop-2-enenitrile
CID 9045427
(2Z)-2-hydrazinylidene-3-oxo-3-thiophen-2-ylpropanenitrile
CID 177341652
methyl 4-(2-cyano-3-oxo-3-thiophen-2-ylprop-1-enyl)-2,5-dimethyl-1H-pyrrole-3-carboxylate
CID 2822591
(E)-3-(pyrimidin-2-ylamino)-2-(thiophene-2-carbonyl)prop-2-enenitrile
CID 2819157
3-[(4-propan-2-ylsulfonylthiophen-3-yl)amino]-2-(thiophene-2-carbonyl)prop-2-enenitrile
CID 3654894
(Z)-3-(3-phenoxythiophen-2-yl)-2-(thiophene-2-carbonyl)prop-2-enenitrile
CID 20849802
2-[(4-chlorophenyl)hydrazinylidene]-3-hydrazinylidene-1-thiophen-2-ylpropan-1-one
CID 3729407
(4-chlorophenyl)boronic acid;thiophene-2-carboxylic acid
CID 174850224

Frequently Asked Questions

What is the IUPAC name of 3-[[(4-chlorophenyl)-methyl-oxo-λ6-sulfanylidene]amino]-2-(thiophene-2-carbonyl)prop-2-enenitrile?
The IUPAC name of 3-[[(4-chlorophenyl)-methyl-oxo-λ6-sulfanylidene]amino]-2-(thiophene-2-carbonyl)prop-2-enenitrile (CID 3806246) is 3-[[(4-chlorophenyl)-methyl-oxo-λ6-sulfanylidene]amino]-2-(thiophene-2-carbonyl)prop-2-enenitrile.
What is the SMILES notation for 3-[[(4-chlorophenyl)-methyl-oxo-λ6-sulfanylidene]amino]-2-(thiophene-2-carbonyl)prop-2-enenitrile?
The canonical SMILES for 3-[[(4-chlorophenyl)-methyl-oxo-λ6-sulfanylidene]amino]-2-(thiophene-2-carbonyl)prop-2-enenitrile is CS(=O)(=NC=C(C#N)C(=O)c1cccs1)c1ccc(Cl)cc1.
What is the InChIKey of 3-[[(4-chlorophenyl)-methyl-oxo-λ6-sulfanylidene]amino]-2-(thiophene-2-carbonyl)prop-2-enenitrile?
The InChIKey is VIPBETWFSCGHNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11ClN2O2S2/c1-22(20,13-6-4-12(16)5-7-13)18-10-11(9-17)15(19)14-3-2-8-21-14/h2-8,10H,1H3.
What are the key properties of 3-[[(4-chlorophenyl)-methyl-oxo-λ6-sulfanylidene]amino]-2-(thiophene-2-carbonyl)prop-2-enenitrile?
3-[[(4-chlorophenyl)-methyl-oxo-λ6-sulfanylidene]amino]-2-(thiophene-2-carbonyl)prop-2-enenitrile has a molecular weight of 350.85 g/mol, XLogP of 4.15, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(4-chlorophenyl)-methyl-oxo-λ6-sulfanylidene]amino]-2-(thiophene-2-carbonyl)prop-2-enenitrile is sourced from PubChem (CID 3806246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).