6-[(3-chloro-4-methylthiophen-2-yl)-hydroxymethyl]-7-fluoro-3,4-dihydro-1H-quinolin-2-one

C15H13ClFNO2S — CID 103404357

IUPAC6-[(3-chloro-4-methylthiophen-2-yl)-hydroxymethyl]-7-fluoro-3,4-dihydro-1H-quinolin-2-one
SMILESCc1csc(C(O)c2cc3c(cc2F)NC(=O)CC3)c1Cl
InChIInChI=1S/C15H13ClFNO2S/c1-7-6-21-15(13(7)16)14(20)9-4-8-2-3-12(19)18-11(8)5-10(9)17/h4-6,14,20H,2-3H2,1H3,(H,18,19)
InChIKeyNJXUTCIXSAJKTC-UHFFFAOYSA-N
MW325.79 g/mol
LogP3.82
Rot. Bonds2

About 6-[(3-chloro-4-methylthiophen-2-yl)-hydroxymethyl]-7-fluoro-3,4-dihydro-1H-quinolin-2-one

6-[(3-chloro-4-methylthiophen-2-yl)-hydroxymethyl]-7-fluoro-3,4-dihydro-1H-quinolin-2-one (PubChem CID 103404357) has the molecular formula C15H13ClFNO2S and a molecular weight of 325.79 g/mol. Its IUPAC name is 6-[(3-chloro-4-methylthiophen-2-yl)-hydroxymethyl]-7-fluoro-3,4-dihydro-1H-quinolin-2-one.

Molecular Properties

Compound Name6-[(3-chloro-4-methylthiophen-2-yl)-hydroxymethyl]-7-fluoro-3,4-dihydro-1H-quinolin-2-one
PubChem CID103404357
Molecular FormulaC15H13ClFNO2S
Molecular Weight325.79 g/mol
Exact Mass325.03
IUPAC Name6-[(3-chloro-4-methylthiophen-2-yl)-hydroxymethyl]-7-fluoro-3,4-dihydro-1H-quinolin-2-one
SMILESCc1csc(C(O)c2cc3c(cc2F)NC(=O)CC3)c1Cl
InChIInChI=1S/C15H13ClFNO2S/c1-7-6-21-15(13(7)16)14(20)9-4-8-2-3-12(19)18-11(8)5-10(9)17/h4-6,14,20H,2-3H2,1H3,(H,18,19)
InChIKeyNJXUTCIXSAJKTC-UHFFFAOYSA-N
XLogP3.82
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.79
LogP ≤ 53.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 6-[(3-chloro-4-methylthiophen-2-yl)-hydroxymethyl]-7-fluoro-3,4-dihydro-1H-quinolin-2-one with MolForge

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Related Compounds

6-[(4-chlorophenyl)-hydroxymethyl]-7-fluoro-3,4-dihydro-1H-quinolin-2-one
CID 61080517
6-[bromo-(3-chlorothiophen-2-yl)methyl]-7-fluoro-3,4-dihydro-1H-quinolin-2-one
CID 80642266
7-fluoro-6-(2,2,3,3,3-pentafluoro-1-hydroxypropyl)-3,4-dihydro-1H-quinolin-2-one
CID 61083240
6-[cyclohexyl(hydroxy)methyl]-7-fluoro-3,4-dihydro-1H-quinolin-2-one
CID 61081459
6-[chloro-(2-fluorophenyl)methyl]-7-fluoro-3,4-dihydro-1H-quinolin-2-one
CID 61086278
6-[amino-(4-chlorophenyl)methyl]-7-fluoro-3,4-dihydro-1H-quinolin-2-one
CID 43457663
6-[bromo-(4-methoxythiophen-2-yl)methyl]-7-fluoro-3,4-dihydro-1H-quinolin-2-one
CID 81119515
6-[chloro-(3-methylphenyl)methyl]-7-fluoro-3,4-dihydro-1H-quinolin-2-one
CID 61086076
6-(1-chloro-2-phenylethyl)-7-fluoro-3,4-dihydro-1H-quinolin-2-one
CID 61083648
6-[amino-(5-chlorofuran-2-yl)methyl]-7-fluoro-3,4-dihydro-1H-quinolin-2-one
CID 106684062
6-[chloro-(2-methylcyclopentyl)methyl]-7-fluoro-3,4-dihydro-1H-quinolin-2-one
CID 107182090
7-fluoro-2-oxo-3,4-dihydro-1H-quinoline-6-carboxylic acid
CID 43453281

Frequently Asked Questions

What is the IUPAC name of 6-[(3-chloro-4-methylthiophen-2-yl)-hydroxymethyl]-7-fluoro-3,4-dihydro-1H-quinolin-2-one?
The IUPAC name of 6-[(3-chloro-4-methylthiophen-2-yl)-hydroxymethyl]-7-fluoro-3,4-dihydro-1H-quinolin-2-one (CID 103404357) is 6-[(3-chloro-4-methylthiophen-2-yl)-hydroxymethyl]-7-fluoro-3,4-dihydro-1H-quinolin-2-one.
What is the SMILES notation for 6-[(3-chloro-4-methylthiophen-2-yl)-hydroxymethyl]-7-fluoro-3,4-dihydro-1H-quinolin-2-one?
The canonical SMILES for 6-[(3-chloro-4-methylthiophen-2-yl)-hydroxymethyl]-7-fluoro-3,4-dihydro-1H-quinolin-2-one is Cc1csc(C(O)c2cc3c(cc2F)NC(=O)CC3)c1Cl.
What is the InChIKey of 6-[(3-chloro-4-methylthiophen-2-yl)-hydroxymethyl]-7-fluoro-3,4-dihydro-1H-quinolin-2-one?
The InChIKey is NJXUTCIXSAJKTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13ClFNO2S/c1-7-6-21-15(13(7)16)14(20)9-4-8-2-3-12(19)18-11(8)5-10(9)17/h4-6,14,20H,2-3H2,1H3,(H,18,19).
What are the key properties of 6-[(3-chloro-4-methylthiophen-2-yl)-hydroxymethyl]-7-fluoro-3,4-dihydro-1H-quinolin-2-one?
6-[(3-chloro-4-methylthiophen-2-yl)-hydroxymethyl]-7-fluoro-3,4-dihydro-1H-quinolin-2-one has a molecular weight of 325.79 g/mol, XLogP of 3.82, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(3-chloro-4-methylthiophen-2-yl)-hydroxymethyl]-7-fluoro-3,4-dihydro-1H-quinolin-2-one is sourced from PubChem (CID 103404357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).