7-chloro-2-[(3-fluoro-4-methoxyphenyl)methylsulfanyl]-3-[(2S)-2-hydroxypropyl]quinazolin-4-one

C19H18ClFN2O3S — CID 8537404

IUPAC7-chloro-2-[(3-fluoro-4-methoxyphenyl)methylsulfanyl]-3-[(2S)-2-hydroxypropyl]quinazolin-4-one
SMILESCOc1ccc(CSc2nc3cc(Cl)ccc3c(=O)n2C[C@H](C)O)cc1F
InChIInChI=1S/C19H18ClFN2O3S/c1-11(24)9-23-18(25)14-5-4-13(20)8-16(14)22-19(23)27-10-12-3-6-17(26-2)15(21)7-12/h3-8,11,24H,9-10H2,1-2H3/t11-/m0/s1
InChIKeyCSLGDHJDWWJJCX-NSHDSACASA-N
MW408.88 g/mol
LogP3.87
Rot. Bonds6

About 7-chloro-2-[(3-fluoro-4-methoxyphenyl)methylsulfanyl]-3-[(2S)-2-hydroxypropyl]quinazolin-4-one

7-chloro-2-[(3-fluoro-4-methoxyphenyl)methylsulfanyl]-3-[(2S)-2-hydroxypropyl]quinazolin-4-one (PubChem CID 8537404) has the molecular formula C19H18ClFN2O3S and a molecular weight of 408.88 g/mol. Its IUPAC name is 7-chloro-2-[(3-fluoro-4-methoxyphenyl)methylsulfanyl]-3-[(2S)-2-hydroxypropyl]quinazolin-4-one.

Molecular Properties

Compound Name7-chloro-2-[(3-fluoro-4-methoxyphenyl)methylsulfanyl]-3-[(2S)-2-hydroxypropyl]quinazolin-4-one
PubChem CID8537404
Molecular FormulaC19H18ClFN2O3S
Molecular Weight408.88 g/mol
Exact Mass408.07
IUPAC Name7-chloro-2-[(3-fluoro-4-methoxyphenyl)methylsulfanyl]-3-[(2S)-2-hydroxypropyl]quinazolin-4-one
SMILESCOc1ccc(CSc2nc3cc(Cl)ccc3c(=O)n2C[C@H](C)O)cc1F
InChIInChI=1S/C19H18ClFN2O3S/c1-11(24)9-23-18(25)14-5-4-13(20)8-16(14)22-19(23)27-10-12-3-6-17(26-2)15(21)7-12/h3-8,11,24H,9-10H2,1-2H3/t11-/m0/s1
InChIKeyCSLGDHJDWWJJCX-NSHDSACASA-N
XLogP3.87
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.88
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 7-chloro-2-[(3-fluoro-4-methoxyphenyl)methylsulfanyl]-3-[(2S)-2-hydroxypropyl]quinazolin-4-one with MolForge

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Related Compounds

3-amino-7-chloro-2-[(3-fluoro-4-methoxyphenyl)methylsulfanyl]quinazolin-4-one
CID 53490308
6-chloro-2-[(3-fluoro-4-methoxyphenyl)methylsulfanyl]-3-prop-2-enylquinazolin-4-one
CID 4819889
2-[(3-fluoro-4-methoxyphenyl)methylsulfanyl]-3-(3-propan-2-yloxypropyl)quinazolin-4-one
CID 7738228
methyl 2-[7-chloro-3-(2-methylpropyl)-4-oxoquinazolin-2-yl]sulfanylacetate
CID 2574962
methyl 3-[(2R)-2-hydroxypropyl]-2-[(4-methylphenyl)methylsulfanyl]-4-oxoquinazoline-7-carboxylate
CID 25484272
7-chloro-3-(2-methoxyethyl)-2-[(4-methylphenyl)methylsulfanyl]quinazolin-4-one
CID 2611038
2-[7-chloro-3-[(2S)-2-hydroxypropyl]-4-oxoquinazolin-2-yl]sulfanyl-N-(3-methylphenyl)acetamide
CID 8537484
6-chloro-2-[(4-methylphenyl)methylsulfanyl]-3-(2-methylpropyl)quinazolin-4-one
CID 7355891
methyl 2-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methylsulfanyl]-3-[(2S)-2-hydroxypropyl]-4-oxoquinazoline-7-carboxylate
CID 40942332
7-chloro-3-(2-methoxyethyl)-2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]quinazolin-4-one
CID 16504999
2-[7-chloro-3-(2-methylpropyl)-4-oxoquinazolin-2-yl]sulfanyl-N-pentan-3-ylacetamide
CID 2660956
3-[[7-chloro-3-(2-methoxyethyl)-4-oxoquinazolin-2-yl]sulfanylmethyl]benzamide
CID 55631900

Frequently Asked Questions

What is the IUPAC name of 7-chloro-2-[(3-fluoro-4-methoxyphenyl)methylsulfanyl]-3-[(2S)-2-hydroxypropyl]quinazolin-4-one?
The IUPAC name of 7-chloro-2-[(3-fluoro-4-methoxyphenyl)methylsulfanyl]-3-[(2S)-2-hydroxypropyl]quinazolin-4-one (CID 8537404) is 7-chloro-2-[(3-fluoro-4-methoxyphenyl)methylsulfanyl]-3-[(2S)-2-hydroxypropyl]quinazolin-4-one.
What is the SMILES notation for 7-chloro-2-[(3-fluoro-4-methoxyphenyl)methylsulfanyl]-3-[(2S)-2-hydroxypropyl]quinazolin-4-one?
The canonical SMILES for 7-chloro-2-[(3-fluoro-4-methoxyphenyl)methylsulfanyl]-3-[(2S)-2-hydroxypropyl]quinazolin-4-one is COc1ccc(CSc2nc3cc(Cl)ccc3c(=O)n2C[C@H](C)O)cc1F.
What is the InChIKey of 7-chloro-2-[(3-fluoro-4-methoxyphenyl)methylsulfanyl]-3-[(2S)-2-hydroxypropyl]quinazolin-4-one?
The InChIKey is CSLGDHJDWWJJCX-NSHDSACASA-N. The full InChI is InChI=1S/C19H18ClFN2O3S/c1-11(24)9-23-18(25)14-5-4-13(20)8-16(14)22-19(23)27-10-12-3-6-17(26-2)15(21)7-12/h3-8,11,24H,9-10H2,1-2H3/t11-/m0/s1.
What are the key properties of 7-chloro-2-[(3-fluoro-4-methoxyphenyl)methylsulfanyl]-3-[(2S)-2-hydroxypropyl]quinazolin-4-one?
7-chloro-2-[(3-fluoro-4-methoxyphenyl)methylsulfanyl]-3-[(2S)-2-hydroxypropyl]quinazolin-4-one has a molecular weight of 408.88 g/mol, XLogP of 3.87, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-2-[(3-fluoro-4-methoxyphenyl)methylsulfanyl]-3-[(2S)-2-hydroxypropyl]quinazolin-4-one is sourced from PubChem (CID 8537404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).