(E)-3-(2-chloro-7-methylquinolin-3-yl)-1-(2,5-dimethylthiophen-3-yl)prop-2-en-1-one

C19H16ClNOS — CID 57396404

IUPAC(E)-3-(2-chloro-7-methylquinolin-3-yl)-1-(2,5-dimethylthiophen-3-yl)prop-2-en-1-one
SMILESCc1ccc2cc(/C=C/C(=O)c3cc(C)sc3C)c(Cl)nc2c1
InChIInChI=1S/C19H16ClNOS/c1-11-4-5-14-10-15(19(20)21-17(14)8-11)6-7-18(22)16-9-12(2)23-13(16)3/h4-10H,1-3H3/b7-6+
InChIKeyXPBWZLKWQPPSGC-VOTSOKGWSA-N
MW341.86 g/mol
LogP5.77
Rot. Bonds3

About (E)-3-(2-chloro-7-methylquinolin-3-yl)-1-(2,5-dimethylthiophen-3-yl)prop-2-en-1-one

(E)-3-(2-chloro-7-methylquinolin-3-yl)-1-(2,5-dimethylthiophen-3-yl)prop-2-en-1-one (PubChem CID 57396404) has the molecular formula C19H16ClNOS and a molecular weight of 341.86 g/mol. Its IUPAC name is (E)-3-(2-chloro-7-methylquinolin-3-yl)-1-(2,5-dimethylthiophen-3-yl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(2-chloro-7-methylquinolin-3-yl)-1-(2,5-dimethylthiophen-3-yl)prop-2-en-1-one
PubChem CID57396404
Molecular FormulaC19H16ClNOS
Molecular Weight341.86 g/mol
Exact Mass341.06
IUPAC Name(E)-3-(2-chloro-7-methylquinolin-3-yl)-1-(2,5-dimethylthiophen-3-yl)prop-2-en-1-one
SMILESCc1ccc2cc(/C=C/C(=O)c3cc(C)sc3C)c(Cl)nc2c1
InChIInChI=1S/C19H16ClNOS/c1-11-4-5-14-10-15(19(20)21-17(14)8-11)6-7-18(22)16-9-12(2)23-13(16)3/h4-10H,1-3H3/b7-6+
InChIKeyXPBWZLKWQPPSGC-VOTSOKGWSA-N
XLogP5.77
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500341.86
LogP ≤ 55.77
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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Frequently Asked Questions

What is the IUPAC name of (E)-3-(2-chloro-7-methylquinolin-3-yl)-1-(2,5-dimethylthiophen-3-yl)prop-2-en-1-one?
The IUPAC name of (E)-3-(2-chloro-7-methylquinolin-3-yl)-1-(2,5-dimethylthiophen-3-yl)prop-2-en-1-one (CID 57396404) is (E)-3-(2-chloro-7-methylquinolin-3-yl)-1-(2,5-dimethylthiophen-3-yl)prop-2-en-1-one.
What is the SMILES notation for (E)-3-(2-chloro-7-methylquinolin-3-yl)-1-(2,5-dimethylthiophen-3-yl)prop-2-en-1-one?
The canonical SMILES for (E)-3-(2-chloro-7-methylquinolin-3-yl)-1-(2,5-dimethylthiophen-3-yl)prop-2-en-1-one is Cc1ccc2cc(/C=C/C(=O)c3cc(C)sc3C)c(Cl)nc2c1.
What is the InChIKey of (E)-3-(2-chloro-7-methylquinolin-3-yl)-1-(2,5-dimethylthiophen-3-yl)prop-2-en-1-one?
The InChIKey is XPBWZLKWQPPSGC-VOTSOKGWSA-N. The full InChI is InChI=1S/C19H16ClNOS/c1-11-4-5-14-10-15(19(20)21-17(14)8-11)6-7-18(22)16-9-12(2)23-13(16)3/h4-10H,1-3H3/b7-6+.
What are the key properties of (E)-3-(2-chloro-7-methylquinolin-3-yl)-1-(2,5-dimethylthiophen-3-yl)prop-2-en-1-one?
(E)-3-(2-chloro-7-methylquinolin-3-yl)-1-(2,5-dimethylthiophen-3-yl)prop-2-en-1-one has a molecular weight of 341.86 g/mol, XLogP of 5.77, 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-7-methylquinolin-3-yl)-1-(2,5-dimethylthiophen-3-yl)prop-2-en-1-one is sourced from PubChem (CID 57396404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).