(E)-2-(4-chlorobenzoyl)-3-[(methyl-oxo-thiophen-3-yl-λ6-sulfanylidene)amino]prop-2-enenitrile

C15H11ClN2O2S2 — CID 42555026

IUPAC(E)-2-(4-chlorobenzoyl)-3-[(methyl-oxo-thiophen-3-yl-λ6-sulfanylidene)amino]prop-2-enenitrile
SMILESC[S@@](=O)(=N/C=C(\C#N)C(=O)c1ccc(Cl)cc1)c1ccsc1
InChIInChI=1S/C15H11ClN2O2S2/c1-22(20,14-6-7-21-10-14)18-9-12(8-17)15(19)11-2-4-13(16)5-3-11/h2-7,9-10H,1H3/b12-9+/t22-/m0/s1
InChIKeyDFVMJZREEWTPQW-FQTAANOTSA-N
MW350.85 g/mol
LogP4.15
Rot. Bonds4

About (E)-2-(4-chlorobenzoyl)-3-[(methyl-oxo-thiophen-3-yl-λ6-sulfanylidene)amino]prop-2-enenitrile

(E)-2-(4-chlorobenzoyl)-3-[(methyl-oxo-thiophen-3-yl-λ6-sulfanylidene)amino]prop-2-enenitrile (PubChem CID 42555026) has the molecular formula C15H11ClN2O2S2 and a molecular weight of 350.85 g/mol. Its IUPAC name is (E)-2-(4-chlorobenzoyl)-3-[(methyl-oxo-thiophen-3-yl-λ6-sulfanylidene)amino]prop-2-enenitrile.

Molecular Properties

Compound Name(E)-2-(4-chlorobenzoyl)-3-[(methyl-oxo-thiophen-3-yl-λ6-sulfanylidene)amino]prop-2-enenitrile
PubChem CID42555026
Molecular FormulaC15H11ClN2O2S2
Molecular Weight350.85 g/mol
Exact Mass350.00
IUPAC Name(E)-2-(4-chlorobenzoyl)-3-[(methyl-oxo-thiophen-3-yl-λ6-sulfanylidene)amino]prop-2-enenitrile
SMILESC[S@@](=O)(=N/C=C(\C#N)C(=O)c1ccc(Cl)cc1)c1ccsc1
InChIInChI=1S/C15H11ClN2O2S2/c1-22(20,14-6-7-21-10-14)18-9-12(8-17)15(19)11-2-4-13(16)5-3-11/h2-7,9-10H,1H3/b12-9+/t22-/m0/s1
InChIKeyDFVMJZREEWTPQW-FQTAANOTSA-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 (E)-2-(4-chlorobenzoyl)-3-[(methyl-oxo-thiophen-3-yl-λ6-sulfanylidene)amino]prop-2-enenitrile with MolForge

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Related Compounds

3-[[(4-chlorophenyl)-methyl-oxo-λ6-sulfanylidene]amino]-2-(thiophene-2-carbonyl)prop-2-enenitrile
CID 3806246
(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
methyl 4-[(Z)-2-cyano-3-oxo-3-thiophen-3-ylprop-1-enyl]benzoate
CID 51117512
4-methoxy-N-(methyl-oxo-thiophen-3-yl-λ6-sulfanylidene)benzamide
CID 51709019
methyl 2-[(E)-3-(4-chlorophenyl)-2-cyano-3-oxoprop-1-enyl]benzoate
CID 9366103
(Z)-N-[(4-chlorophenyl)methyl]-2-cyano-3-thiophen-3-ylprop-2-enamide
CID 2377888
1-[3-(4-chlorophenyl)-2-cyano-3-oxoprop-1-enyl]-3-prop-2-enylurea
CID 86044533
(E)-2-(4-methylbenzoyl)-3-(4-methylphenyl)prop-2-enenitrile
CID 12735895
N-(4-chlorophenyl)thiophene-3-sulfonamide
CID 86220695
(Z)-2-(4-methylbenzoyl)-3-(4-methylphenyl)prop-2-enenitrile
CID 44725770
(E)-3-[2-(4-chlorophenyl)-1,3-thiazol-4-yl]-2-(4-propylbenzoyl)prop-2-enenitrile
CID 18274205

Frequently Asked Questions

What is the IUPAC name of (E)-2-(4-chlorobenzoyl)-3-[(methyl-oxo-thiophen-3-yl-λ6-sulfanylidene)amino]prop-2-enenitrile?
The IUPAC name of (E)-2-(4-chlorobenzoyl)-3-[(methyl-oxo-thiophen-3-yl-λ6-sulfanylidene)amino]prop-2-enenitrile (CID 42555026) is (E)-2-(4-chlorobenzoyl)-3-[(methyl-oxo-thiophen-3-yl-λ6-sulfanylidene)amino]prop-2-enenitrile.
What is the SMILES notation for (E)-2-(4-chlorobenzoyl)-3-[(methyl-oxo-thiophen-3-yl-λ6-sulfanylidene)amino]prop-2-enenitrile?
The canonical SMILES for (E)-2-(4-chlorobenzoyl)-3-[(methyl-oxo-thiophen-3-yl-λ6-sulfanylidene)amino]prop-2-enenitrile is C[S@@](=O)(=N/C=C(\C#N)C(=O)c1ccc(Cl)cc1)c1ccsc1.
What is the InChIKey of (E)-2-(4-chlorobenzoyl)-3-[(methyl-oxo-thiophen-3-yl-λ6-sulfanylidene)amino]prop-2-enenitrile?
The InChIKey is DFVMJZREEWTPQW-FQTAANOTSA-N. The full InChI is InChI=1S/C15H11ClN2O2S2/c1-22(20,14-6-7-21-10-14)18-9-12(8-17)15(19)11-2-4-13(16)5-3-11/h2-7,9-10H,1H3/b12-9+/t22-/m0/s1.
What are the key properties of (E)-2-(4-chlorobenzoyl)-3-[(methyl-oxo-thiophen-3-yl-λ6-sulfanylidene)amino]prop-2-enenitrile?
(E)-2-(4-chlorobenzoyl)-3-[(methyl-oxo-thiophen-3-yl-λ6-sulfanylidene)amino]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 (E)-2-(4-chlorobenzoyl)-3-[(methyl-oxo-thiophen-3-yl-λ6-sulfanylidene)amino]prop-2-enenitrile is sourced from PubChem (CID 42555026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).