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

C15H13ClN2OS — CID 3850852

IUPAC2-(5-chloro-3-methyl-1-benzothiophene-2-carbonyl)-3-(dimethylamino)prop-2-enenitrile
SMILESCc1c(C(=O)C(C#N)=CN(C)C)sc2ccc(Cl)cc12
InChIInChI=1S/C15H13ClN2OS/c1-9-12-6-11(16)4-5-13(12)20-15(9)14(19)10(7-17)8-18(2)3/h4-6,8H,1-3H3
InChIKeyAQNHIVNEZXRPBS-UHFFFAOYSA-N
MW304.80 g/mol
LogP4.01
Rot. Bonds3

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

2-(5-chloro-3-methyl-1-benzothiophene-2-carbonyl)-3-(dimethylamino)prop-2-enenitrile (PubChem CID 3850852) has the molecular formula C15H13ClN2OS and a molecular weight of 304.80 g/mol. Its IUPAC name is 2-(5-chloro-3-methyl-1-benzothiophene-2-carbonyl)-3-(dimethylamino)prop-2-enenitrile.

Molecular Properties

Compound Name2-(5-chloro-3-methyl-1-benzothiophene-2-carbonyl)-3-(dimethylamino)prop-2-enenitrile
PubChem CID3850852
Molecular FormulaC15H13ClN2OS
Molecular Weight304.80 g/mol
Exact Mass304.04
IUPAC Name2-(5-chloro-3-methyl-1-benzothiophene-2-carbonyl)-3-(dimethylamino)prop-2-enenitrile
SMILESCc1c(C(=O)C(C#N)=CN(C)C)sc2ccc(Cl)cc12
InChIInChI=1S/C15H13ClN2OS/c1-9-12-6-11(16)4-5-13(12)20-15(9)14(19)10(7-17)8-18(2)3/h4-6,8H,1-3H3
InChIKeyAQNHIVNEZXRPBS-UHFFFAOYSA-N
XLogP4.01
TPSA44.10 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.80
LogP ≤ 54.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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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Frequently Asked Questions

What is the IUPAC name of 2-(5-chloro-3-methyl-1-benzothiophene-2-carbonyl)-3-(dimethylamino)prop-2-enenitrile?
The IUPAC name of 2-(5-chloro-3-methyl-1-benzothiophene-2-carbonyl)-3-(dimethylamino)prop-2-enenitrile (CID 3850852) is 2-(5-chloro-3-methyl-1-benzothiophene-2-carbonyl)-3-(dimethylamino)prop-2-enenitrile.
What is the SMILES notation for 2-(5-chloro-3-methyl-1-benzothiophene-2-carbonyl)-3-(dimethylamino)prop-2-enenitrile?
The canonical SMILES for 2-(5-chloro-3-methyl-1-benzothiophene-2-carbonyl)-3-(dimethylamino)prop-2-enenitrile is Cc1c(C(=O)C(C#N)=CN(C)C)sc2ccc(Cl)cc12.
What is the InChIKey of 2-(5-chloro-3-methyl-1-benzothiophene-2-carbonyl)-3-(dimethylamino)prop-2-enenitrile?
The InChIKey is AQNHIVNEZXRPBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13ClN2OS/c1-9-12-6-11(16)4-5-13(12)20-15(9)14(19)10(7-17)8-18(2)3/h4-6,8H,1-3H3.
What are the key properties of 2-(5-chloro-3-methyl-1-benzothiophene-2-carbonyl)-3-(dimethylamino)prop-2-enenitrile?
2-(5-chloro-3-methyl-1-benzothiophene-2-carbonyl)-3-(dimethylamino)prop-2-enenitrile has a molecular weight of 304.80 g/mol, XLogP of 4.01, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-chloro-3-methyl-1-benzothiophene-2-carbonyl)-3-(dimethylamino)prop-2-enenitrile is sourced from PubChem (CID 3850852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).