6-[2-(3,4-dimethylphenyl)sulfanylacetyl]-7-fluoro-3,4-dihydro-1H-quinolin-2-one

C19H18FNO2S — CID 71894605

IUPAC6-[2-(3,4-dimethylphenyl)sulfanylacetyl]-7-fluoro-3,4-dihydro-1H-quinolin-2-one
SMILESCc1ccc(SCC(=O)c2cc3c(cc2F)NC(=O)CC3)cc1C
InChIInChI=1S/C19H18FNO2S/c1-11-3-5-14(7-12(11)2)24-10-18(22)15-8-13-4-6-19(23)21-17(13)9-16(15)20/h3,5,7-9H,4,6,10H2,1-2H3,(H,21,23)
InChIKeyWBTVWZUXZKFAFM-UHFFFAOYSA-N
MW343.42 g/mol
LogP4.30
Rot. Bonds4

About 6-[2-(3,4-dimethylphenyl)sulfanylacetyl]-7-fluoro-3,4-dihydro-1H-quinolin-2-one

6-[2-(3,4-dimethylphenyl)sulfanylacetyl]-7-fluoro-3,4-dihydro-1H-quinolin-2-one (PubChem CID 71894605) has the molecular formula C19H18FNO2S and a molecular weight of 343.42 g/mol. Its IUPAC name is 6-[2-(3,4-dimethylphenyl)sulfanylacetyl]-7-fluoro-3,4-dihydro-1H-quinolin-2-one.

Molecular Properties

Compound Name6-[2-(3,4-dimethylphenyl)sulfanylacetyl]-7-fluoro-3,4-dihydro-1H-quinolin-2-one
PubChem CID71894605
Molecular FormulaC19H18FNO2S
Molecular Weight343.42 g/mol
Exact Mass343.10
IUPAC Name6-[2-(3,4-dimethylphenyl)sulfanylacetyl]-7-fluoro-3,4-dihydro-1H-quinolin-2-one
SMILESCc1ccc(SCC(=O)c2cc3c(cc2F)NC(=O)CC3)cc1C
InChIInChI=1S/C19H18FNO2S/c1-11-3-5-14(7-12(11)2)24-10-18(22)15-8-13-4-6-19(23)21-17(13)9-16(15)20/h3,5,7-9H,4,6,10H2,1-2H3,(H,21,23)
InChIKeyWBTVWZUXZKFAFM-UHFFFAOYSA-N
XLogP4.30
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.42
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-[2-(3,4-dimethylphenyl)sulfanylacetyl]-7-fluoro-3,4-dihydro-1H-quinolin-2-one?
The IUPAC name of 6-[2-(3,4-dimethylphenyl)sulfanylacetyl]-7-fluoro-3,4-dihydro-1H-quinolin-2-one (CID 71894605) is 6-[2-(3,4-dimethylphenyl)sulfanylacetyl]-7-fluoro-3,4-dihydro-1H-quinolin-2-one.
What is the SMILES notation for 6-[2-(3,4-dimethylphenyl)sulfanylacetyl]-7-fluoro-3,4-dihydro-1H-quinolin-2-one?
The canonical SMILES for 6-[2-(3,4-dimethylphenyl)sulfanylacetyl]-7-fluoro-3,4-dihydro-1H-quinolin-2-one is Cc1ccc(SCC(=O)c2cc3c(cc2F)NC(=O)CC3)cc1C.
What is the InChIKey of 6-[2-(3,4-dimethylphenyl)sulfanylacetyl]-7-fluoro-3,4-dihydro-1H-quinolin-2-one?
The InChIKey is WBTVWZUXZKFAFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18FNO2S/c1-11-3-5-14(7-12(11)2)24-10-18(22)15-8-13-4-6-19(23)21-17(13)9-16(15)20/h3,5,7-9H,4,6,10H2,1-2H3,(H,21,23).
What are the key properties of 6-[2-(3,4-dimethylphenyl)sulfanylacetyl]-7-fluoro-3,4-dihydro-1H-quinolin-2-one?
6-[2-(3,4-dimethylphenyl)sulfanylacetyl]-7-fluoro-3,4-dihydro-1H-quinolin-2-one has a molecular weight of 343.42 g/mol, XLogP of 4.30, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-(3,4-dimethylphenyl)sulfanylacetyl]-7-fluoro-3,4-dihydro-1H-quinolin-2-one is sourced from PubChem (CID 71894605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).