2-(5-chloro-3-methyl-1-benzothiophene-2-carbonyl)-3-phenylprop-2-enenitrile

C19H12ClNOS — CID 2824264

IUPAC2-(5-chloro-3-methyl-1-benzothiophene-2-carbonyl)-3-phenylprop-2-enenitrile
SMILESCc1c(C(=O)C(C#N)=Cc2ccccc2)sc2ccc(Cl)cc12
InChIInChI=1S/C19H12ClNOS/c1-12-16-10-15(20)7-8-17(16)23-19(12)18(22)14(11-21)9-13-5-3-2-4-6-13/h2-10H,1H3
InChIKeyODVYQLYXNNQPQE-UHFFFAOYSA-N
MW337.83 g/mol
LogP5.65
Rot. Bonds3

About 2-(5-chloro-3-methyl-1-benzothiophene-2-carbonyl)-3-phenylprop-2-enenitrile

2-(5-chloro-3-methyl-1-benzothiophene-2-carbonyl)-3-phenylprop-2-enenitrile (PubChem CID 2824264) has the molecular formula C19H12ClNOS and a molecular weight of 337.83 g/mol. Its IUPAC name is 2-(5-chloro-3-methyl-1-benzothiophene-2-carbonyl)-3-phenylprop-2-enenitrile.

Molecular Properties

Compound Name2-(5-chloro-3-methyl-1-benzothiophene-2-carbonyl)-3-phenylprop-2-enenitrile
PubChem CID2824264
Molecular FormulaC19H12ClNOS
Molecular Weight337.83 g/mol
Exact Mass337.03
IUPAC Name2-(5-chloro-3-methyl-1-benzothiophene-2-carbonyl)-3-phenylprop-2-enenitrile
SMILESCc1c(C(=O)C(C#N)=Cc2ccccc2)sc2ccc(Cl)cc12
InChIInChI=1S/C19H12ClNOS/c1-12-16-10-15(20)7-8-17(16)23-19(12)18(22)14(11-21)9-13-5-3-2-4-6-13/h2-10H,1H3
InChIKeyODVYQLYXNNQPQE-UHFFFAOYSA-N
XLogP5.65
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500337.83
LogP ≤ 55.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(5-chloro-3-methyl-1-benzothiophene-2-carbonyl)-3-(dimethylamino)prop-2-enenitrile
CID 3850852
1-(5-chloro-3-methyl-1-benzothiophen-2-yl)-2-phenylethanone
CID 146010828
(E)-3-(3-chlorophenyl)-2-(3-methylthiophene-2-carbonyl)prop-2-enenitrile
CID 47241717
(Z)-3-(3-chlorophenyl)-2-(3-methylthiophene-2-carbonyl)prop-2-enenitrile
CID 47046384
N-(3-chlorophenyl)-2-cyano-3-phenylprop-2-enamide
CID 3278531
3-(3-chlorophenyl)-2-[4-phenyl-5-(trifluoromethyl)thiophene-2-carbonyl]prop-2-enenitrile
CID 2740321
2-cyano-N,N-dimethyl-3-phenylprop-2-enamide
CID 71357997
(E)-N-(3-chloro-4-fluorophenyl)-2-cyano-3-phenylprop-2-enamide
CID 35728453
2-(2,5-dihydroxybenzoyl)-3-phenylprop-2-enenitrile
CID 142661598
(E)-3-(5-chloro-1H-indol-3-yl)-2-cyanoprop-2-enoic acid
CID 19772755
(Z)-3-(4-chlorophenyl)-2-(1H-pyrrole-2-carbonyl)prop-2-enenitrile
CID 90666236
(E)-N-[5-[(3-chlorophenyl)methyl]-1,3-thiazol-2-yl]-2-cyano-3-phenylprop-2-enamide
CID 1180772

Frequently Asked Questions

What is the IUPAC name of 2-(5-chloro-3-methyl-1-benzothiophene-2-carbonyl)-3-phenylprop-2-enenitrile?
The IUPAC name of 2-(5-chloro-3-methyl-1-benzothiophene-2-carbonyl)-3-phenylprop-2-enenitrile (CID 2824264) is 2-(5-chloro-3-methyl-1-benzothiophene-2-carbonyl)-3-phenylprop-2-enenitrile.
What is the SMILES notation for 2-(5-chloro-3-methyl-1-benzothiophene-2-carbonyl)-3-phenylprop-2-enenitrile?
The canonical SMILES for 2-(5-chloro-3-methyl-1-benzothiophene-2-carbonyl)-3-phenylprop-2-enenitrile is Cc1c(C(=O)C(C#N)=Cc2ccccc2)sc2ccc(Cl)cc12.
What is the InChIKey of 2-(5-chloro-3-methyl-1-benzothiophene-2-carbonyl)-3-phenylprop-2-enenitrile?
The InChIKey is ODVYQLYXNNQPQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H12ClNOS/c1-12-16-10-15(20)7-8-17(16)23-19(12)18(22)14(11-21)9-13-5-3-2-4-6-13/h2-10H,1H3.
What are the key properties of 2-(5-chloro-3-methyl-1-benzothiophene-2-carbonyl)-3-phenylprop-2-enenitrile?
2-(5-chloro-3-methyl-1-benzothiophene-2-carbonyl)-3-phenylprop-2-enenitrile has a molecular weight of 337.83 g/mol, XLogP of 5.65, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-chloro-3-methyl-1-benzothiophene-2-carbonyl)-3-phenylprop-2-enenitrile is sourced from PubChem (CID 2824264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).