(E)-3-(2-chloro-6-methylquinolin-3-yl)-1-(3-chlorothiophen-2-yl)prop-2-en-1-one

C17H11Cl2NOS — CID 45258874

IUPAC(E)-3-(2-chloro-6-methylquinolin-3-yl)-1-(3-chlorothiophen-2-yl)prop-2-en-1-one
SMILESCc1ccc2nc(Cl)c(/C=C/C(=O)c3sccc3Cl)cc2c1
InChIInChI=1S/C17H11Cl2NOS/c1-10-2-4-14-12(8-10)9-11(17(19)20-14)3-5-15(21)16-13(18)6-7-22-16/h2-9H,1H3/b5-3+
InChIKeyIKVFAWZCTOSBDA-HWKANZROSA-N
MW348.25 g/mol
LogP5.81
Rot. Bonds3

About (E)-3-(2-chloro-6-methylquinolin-3-yl)-1-(3-chlorothiophen-2-yl)prop-2-en-1-one

(E)-3-(2-chloro-6-methylquinolin-3-yl)-1-(3-chlorothiophen-2-yl)prop-2-en-1-one (PubChem CID 45258874) has the molecular formula C17H11Cl2NOS and a molecular weight of 348.25 g/mol. Its IUPAC name is (E)-3-(2-chloro-6-methylquinolin-3-yl)-1-(3-chlorothiophen-2-yl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(2-chloro-6-methylquinolin-3-yl)-1-(3-chlorothiophen-2-yl)prop-2-en-1-one
PubChem CID45258874
Molecular FormulaC17H11Cl2NOS
Molecular Weight348.25 g/mol
Exact Mass346.99
IUPAC Name(E)-3-(2-chloro-6-methylquinolin-3-yl)-1-(3-chlorothiophen-2-yl)prop-2-en-1-one
SMILESCc1ccc2nc(Cl)c(/C=C/C(=O)c3sccc3Cl)cc2c1
InChIInChI=1S/C17H11Cl2NOS/c1-10-2-4-14-12(8-10)9-11(17(19)20-14)3-5-15(21)16-13(18)6-7-22-16/h2-9H,1H3/b5-3+
InChIKeyIKVFAWZCTOSBDA-HWKANZROSA-N
XLogP5.81
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500348.25
LogP ≤ 55.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-3-(2-chloro-6-methyl-3-quinolyl)-1-(3-thienyl)prop-2-en-1-one
CID 45258773
(E)-3-(2-chloro-6-methyl-3-quinolyl)-1-(3-methyl-2-thienyl)prop-2-en-1-one
CID 45258774
(E)-3-(2-chloro-6-methyl-3-quinolyl)-1-(4-methyl-2-thienyl)prop-2-en-1-one
CID 45258871
(E)-3-(2-chloro-6-methyl-3-quinolyl)-1-(5-methyl-2-thienyl)prop-2-en-1-one
CID 45258872
(E)-3-(2-chloro-6-methyl-3-quinolyl)-1-(2,5-dimethyl-3-thienyl)prop-2-en-1-one
CID 45258873
(E)-3-(2-chloro-6-methyl-3-quinolyl)-1-(5-chloro-2-thienyl)prop-2-en-1-one
CID 45258875
(E)-3-(2-chloro-6-methyl-3-quinolyl)-1-(2,5-dichloro-3-thienyl)prop-2-en-1-one
CID 45258876
(E)-1-(3-bromo-2-thienyl)-3-(2-chloro-6-methyl-3-quinolyl)prop-2-en-1-one
CID 45258877
(E)-1-(5-bromo-2-thienyl)-3-(2-chloro-6-methyl-3-quinolyl)prop-2-en-1-one
CID 45258878
(E)-3-(2-chloro-6-methyl-3-quinolyl)-1-(5-iodo-2-thienyl)prop-2-en-1-one
CID 57396403
2-[(4-Methyl-2-quinolinyl)thio]-1-(2-thienyl)ethanone
CID 975240
Cyclopropanecarboxylic acid (2-chloro-6-methyl-quinolin-3-ylmethyl)-thiophen-2-ylmethyl-amide
CID 1459825

Frequently Asked Questions

What is the IUPAC name of (E)-3-(2-chloro-6-methylquinolin-3-yl)-1-(3-chlorothiophen-2-yl)prop-2-en-1-one?
The IUPAC name of (E)-3-(2-chloro-6-methylquinolin-3-yl)-1-(3-chlorothiophen-2-yl)prop-2-en-1-one (CID 45258874) is (E)-3-(2-chloro-6-methylquinolin-3-yl)-1-(3-chlorothiophen-2-yl)prop-2-en-1-one.
What is the SMILES notation for (E)-3-(2-chloro-6-methylquinolin-3-yl)-1-(3-chlorothiophen-2-yl)prop-2-en-1-one?
The canonical SMILES for (E)-3-(2-chloro-6-methylquinolin-3-yl)-1-(3-chlorothiophen-2-yl)prop-2-en-1-one is Cc1ccc2nc(Cl)c(/C=C/C(=O)c3sccc3Cl)cc2c1.
What is the InChIKey of (E)-3-(2-chloro-6-methylquinolin-3-yl)-1-(3-chlorothiophen-2-yl)prop-2-en-1-one?
The InChIKey is IKVFAWZCTOSBDA-HWKANZROSA-N. The full InChI is InChI=1S/C17H11Cl2NOS/c1-10-2-4-14-12(8-10)9-11(17(19)20-14)3-5-15(21)16-13(18)6-7-22-16/h2-9H,1H3/b5-3+.
What are the key properties of (E)-3-(2-chloro-6-methylquinolin-3-yl)-1-(3-chlorothiophen-2-yl)prop-2-en-1-one?
(E)-3-(2-chloro-6-methylquinolin-3-yl)-1-(3-chlorothiophen-2-yl)prop-2-en-1-one has a molecular weight of 348.25 g/mol, XLogP of 5.81, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(2-chloro-6-methylquinolin-3-yl)-1-(3-chlorothiophen-2-yl)prop-2-en-1-one is sourced from PubChem (CID 45258874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).