(E)-3-(2-chloro-7-methylquinolin-3-yl)-1-(4-methylthiophen-2-yl)prop-2-en-1-one

C18H14ClNOS — CID 57401625

IUPAC(E)-3-(2-chloro-7-methylquinolin-3-yl)-1-(4-methylthiophen-2-yl)prop-2-en-1-one
SMILESCc1csc(C(=O)/C=C/c2cc3ccc(C)cc3nc2Cl)c1
InChIInChI=1S/C18H14ClNOS/c1-11-3-4-13-9-14(18(19)20-15(13)7-11)5-6-16(21)17-8-12(2)10-22-17/h3-10H,1-2H3/b6-5+
InChIKeyPIUHKZPPZDLPLB-AATRIKPKSA-N
MW327.84 g/mol
LogP5.46
Rot. Bonds3

About (E)-3-(2-chloro-7-methylquinolin-3-yl)-1-(4-methylthiophen-2-yl)prop-2-en-1-one

(E)-3-(2-chloro-7-methylquinolin-3-yl)-1-(4-methylthiophen-2-yl)prop-2-en-1-one (PubChem CID 57401625) has the molecular formula C18H14ClNOS and a molecular weight of 327.84 g/mol. Its IUPAC name is (E)-3-(2-chloro-7-methylquinolin-3-yl)-1-(4-methylthiophen-2-yl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(2-chloro-7-methylquinolin-3-yl)-1-(4-methylthiophen-2-yl)prop-2-en-1-one
PubChem CID57401625
Molecular FormulaC18H14ClNOS
Molecular Weight327.84 g/mol
Exact Mass327.05
IUPAC Name(E)-3-(2-chloro-7-methylquinolin-3-yl)-1-(4-methylthiophen-2-yl)prop-2-en-1-one
SMILESCc1csc(C(=O)/C=C/c2cc3ccc(C)cc3nc2Cl)c1
InChIInChI=1S/C18H14ClNOS/c1-11-3-4-13-9-14(18(19)20-15(13)7-11)5-6-16(21)17-8-12(2)10-22-17/h3-10H,1-2H3/b6-5+
InChIKeyPIUHKZPPZDLPLB-AATRIKPKSA-N
XLogP5.46
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500327.84
LogP ≤ 55.46
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-7-methylquinolin-3-yl)-1-(2,5-dimethylthiophen-3-yl)prop-2-en-1-one
CID 57396404
(E)-1-(2-bromophenyl)-3-(2-chloro-7-methylquinolin-3-yl)prop-2-en-1-one
CID 10981939
3-(2-chloro-7-methylquinolin-3-yl)-1-(3-fluorophenyl)prop-2-en-1-one
CID 91941254
(NZ)-N-[(2-chloro-7-methylquinolin-3-yl)methylidene]hydroxylamine
CID 51857757
(E)-1-(4-methylthiophen-2-yl)-3-(2,4,5-trimethoxyphenyl)prop-2-en-1-one
CID 155517602
2-[(2-chloro-7-methylquinolin-3-yl)methylidene]propanedinitrile
CID 865887
(E)-3-(2-chloroquinolin-3-yl)-1-pyridin-2-ylprop-2-en-1-one
CID 52952841
(E)-1-(5-chlorothiophen-2-yl)-3-(2,4-dimethylphenyl)prop-2-en-1-one
CID 7946945
(E)-1-(5-bromothiophen-2-yl)-3-(2-chloro-8-methylquinolin-3-yl)prop-2-en-1-one
CID 57403457
(E)-3-(2-chloro-8-methylquinolin-3-yl)-1-(5-iodothiophen-2-yl)prop-2-en-1-one
CID 57399944
5-[(2-chloro-7-methylquinolin-3-yl)methylidene]-4-sulfanylidene-1,3-thiazolidin-2-one
CID 4975335
(E)-3-(2-chloroquinolin-3-yl)-1-(2,3,4-trichlorophenyl)prop-2-en-1-one
CID 122188343

Frequently Asked Questions

What is the IUPAC name of (E)-3-(2-chloro-7-methylquinolin-3-yl)-1-(4-methylthiophen-2-yl)prop-2-en-1-one?
The IUPAC name of (E)-3-(2-chloro-7-methylquinolin-3-yl)-1-(4-methylthiophen-2-yl)prop-2-en-1-one (CID 57401625) is (E)-3-(2-chloro-7-methylquinolin-3-yl)-1-(4-methylthiophen-2-yl)prop-2-en-1-one.
What is the SMILES notation for (E)-3-(2-chloro-7-methylquinolin-3-yl)-1-(4-methylthiophen-2-yl)prop-2-en-1-one?
The canonical SMILES for (E)-3-(2-chloro-7-methylquinolin-3-yl)-1-(4-methylthiophen-2-yl)prop-2-en-1-one is Cc1csc(C(=O)/C=C/c2cc3ccc(C)cc3nc2Cl)c1.
What is the InChIKey of (E)-3-(2-chloro-7-methylquinolin-3-yl)-1-(4-methylthiophen-2-yl)prop-2-en-1-one?
The InChIKey is PIUHKZPPZDLPLB-AATRIKPKSA-N. The full InChI is InChI=1S/C18H14ClNOS/c1-11-3-4-13-9-14(18(19)20-15(13)7-11)5-6-16(21)17-8-12(2)10-22-17/h3-10H,1-2H3/b6-5+.
What are the key properties of (E)-3-(2-chloro-7-methylquinolin-3-yl)-1-(4-methylthiophen-2-yl)prop-2-en-1-one?
(E)-3-(2-chloro-7-methylquinolin-3-yl)-1-(4-methylthiophen-2-yl)prop-2-en-1-one has a molecular weight of 327.84 g/mol, XLogP of 5.46, 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-(4-methylthiophen-2-yl)prop-2-en-1-one is sourced from PubChem (CID 57401625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).