(E)-1-(6-chloro-2-methyl-4-phenylquinolin-3-yl)-3-(3-methylthiophen-2-yl)prop-2-en-1-one

C24H18ClNOS — CID 6278543

IUPAC(E)-1-(6-chloro-2-methyl-4-phenylquinolin-3-yl)-3-(3-methylthiophen-2-yl)prop-2-en-1-one
SMILESCc1ccsc1/C=C/C(=O)c1c(C)nc2ccc(Cl)cc2c1-c1ccccc1
InChIInChI=1S/C24H18ClNOS/c1-15-12-13-28-22(15)11-10-21(27)23-16(2)26-20-9-8-18(25)14-19(20)24(23)17-6-4-3-5-7-17/h3-14H,1-2H3/b11-10+
InChIKeyKZXDSRGOJOGDSO-ZHACJKMWSA-N
MW403.93 g/mol
LogP7.13
Rot. Bonds4

About (E)-1-(6-chloro-2-methyl-4-phenylquinolin-3-yl)-3-(3-methylthiophen-2-yl)prop-2-en-1-one

(E)-1-(6-chloro-2-methyl-4-phenylquinolin-3-yl)-3-(3-methylthiophen-2-yl)prop-2-en-1-one (PubChem CID 6278543) has the molecular formula C24H18ClNOS and a molecular weight of 403.93 g/mol. Its IUPAC name is (E)-1-(6-chloro-2-methyl-4-phenylquinolin-3-yl)-3-(3-methylthiophen-2-yl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(6-chloro-2-methyl-4-phenylquinolin-3-yl)-3-(3-methylthiophen-2-yl)prop-2-en-1-one
PubChem CID6278543
Molecular FormulaC24H18ClNOS
Molecular Weight403.93 g/mol
Exact Mass403.08
IUPAC Name(E)-1-(6-chloro-2-methyl-4-phenylquinolin-3-yl)-3-(3-methylthiophen-2-yl)prop-2-en-1-one
SMILESCc1ccsc1/C=C/C(=O)c1c(C)nc2ccc(Cl)cc2c1-c1ccccc1
InChIInChI=1S/C24H18ClNOS/c1-15-12-13-28-22(15)11-10-21(27)23-16(2)26-20-9-8-18(25)14-19(20)24(23)17-6-4-3-5-7-17/h3-14H,1-2H3/b11-10+
InChIKeyKZXDSRGOJOGDSO-ZHACJKMWSA-N
XLogP7.13
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.93
LogP ≤ 57.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (E)-1-(6-chloro-2-methyl-4-phenylquinolin-3-yl)-3-(3-methylthiophen-2-yl)prop-2-en-1-one with MolForge

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Related Compounds

(E)-1-(6-chloro-2-methyl-4-phenylquinolin-3-yl)-3-(furan-2-yl)prop-2-en-1-one
CID 16590137
(E)-1-(6-chloro-2-methyl-4-phenylquinolin-3-yl)-3-quinolin-4-ylprop-2-en-1-one
CID 47081868
6-chloro-2-methyl-4-phenylquinoline-3-carboxylic acid
CID 626798
1-(6-chloro-2-methyl-4-phenylquinolin-3-yl)-3-(2,4-dimethoxyphenyl)prop-2-en-1-one
CID 3385049
(E)-1-(6-chloro-2-methyl-4-phenylquinolin-3-yl)-3-(4-ethoxyphenyl)prop-2-en-1-one
CID 44791570
CID 71551498
CID 71551498
ethyl 6-chloro-2-methyl-4-phenylquinoline-3-carboxylate
CID 629761
3-[(Z)-3-(6-chloro-2-methyl-4-phenylquinolin-3-yl)-3-oxoprop-1-enyl]-7-ethoxy-1H-quinolin-2-one
CID 6149670
(E)-1-(4-chlorophenyl)-3-(3-methylthiophen-2-yl)prop-2-en-1-one
CID 6054672
6-chloro-3-[3-(2-methylphenyl)prop-2-enoyl]-4-phenyl-1H-quinolin-2-one
CID 4668889
6-chloro-N-(4-methoxyphenyl)-2-methyl-4-phenylquinoline-3-carboxamide
CID 8966053
6-chloro-2-methyl-N-(5-methyl-1,2-oxazol-3-yl)-4-phenylquinoline-3-carboxamide
CID 24614620

Frequently Asked Questions

What is the IUPAC name of (E)-1-(6-chloro-2-methyl-4-phenylquinolin-3-yl)-3-(3-methylthiophen-2-yl)prop-2-en-1-one?
The IUPAC name of (E)-1-(6-chloro-2-methyl-4-phenylquinolin-3-yl)-3-(3-methylthiophen-2-yl)prop-2-en-1-one (CID 6278543) is (E)-1-(6-chloro-2-methyl-4-phenylquinolin-3-yl)-3-(3-methylthiophen-2-yl)prop-2-en-1-one.
What is the SMILES notation for (E)-1-(6-chloro-2-methyl-4-phenylquinolin-3-yl)-3-(3-methylthiophen-2-yl)prop-2-en-1-one?
The canonical SMILES for (E)-1-(6-chloro-2-methyl-4-phenylquinolin-3-yl)-3-(3-methylthiophen-2-yl)prop-2-en-1-one is Cc1ccsc1/C=C/C(=O)c1c(C)nc2ccc(Cl)cc2c1-c1ccccc1.
What is the InChIKey of (E)-1-(6-chloro-2-methyl-4-phenylquinolin-3-yl)-3-(3-methylthiophen-2-yl)prop-2-en-1-one?
The InChIKey is KZXDSRGOJOGDSO-ZHACJKMWSA-N. The full InChI is InChI=1S/C24H18ClNOS/c1-15-12-13-28-22(15)11-10-21(27)23-16(2)26-20-9-8-18(25)14-19(20)24(23)17-6-4-3-5-7-17/h3-14H,1-2H3/b11-10+.
What are the key properties of (E)-1-(6-chloro-2-methyl-4-phenylquinolin-3-yl)-3-(3-methylthiophen-2-yl)prop-2-en-1-one?
(E)-1-(6-chloro-2-methyl-4-phenylquinolin-3-yl)-3-(3-methylthiophen-2-yl)prop-2-en-1-one has a molecular weight of 403.93 g/mol, XLogP of 7.13, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(6-chloro-2-methyl-4-phenylquinolin-3-yl)-3-(3-methylthiophen-2-yl)prop-2-en-1-one is sourced from PubChem (CID 6278543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).