3-(3-chloro-4-methoxyphenyl)-2-(2-oxooxolan-3-yl)sulfanylquinazolin-4-one

C19H15ClN2O4S — CID 3450226

IUPAC3-(3-chloro-4-methoxyphenyl)-2-(2-oxooxolan-3-yl)sulfanylquinazolin-4-one
SMILESCOc1ccc(-n2c(SC3CCOC3=O)nc3ccccc3c2=O)cc1Cl
InChIInChI=1S/C19H15ClN2O4S/c1-25-15-7-6-11(10-13(15)20)22-17(23)12-4-2-3-5-14(12)21-19(22)27-16-8-9-26-18(16)24/h2-7,10,16H,8-9H2,1H3
InChIKeySUPVKMYHSHKWGT-UHFFFAOYSA-N
MW402.86 g/mol
LogP3.46
Rot. Bonds4

About 3-(3-chloro-4-methoxyphenyl)-2-(2-oxooxolan-3-yl)sulfanylquinazolin-4-one

3-(3-chloro-4-methoxyphenyl)-2-(2-oxooxolan-3-yl)sulfanylquinazolin-4-one (PubChem CID 3450226) has the molecular formula C19H15ClN2O4S and a molecular weight of 402.86 g/mol. Its IUPAC name is 3-(3-chloro-4-methoxyphenyl)-2-(2-oxooxolan-3-yl)sulfanylquinazolin-4-one.

Molecular Properties

Compound Name3-(3-chloro-4-methoxyphenyl)-2-(2-oxooxolan-3-yl)sulfanylquinazolin-4-one
PubChem CID3450226
Molecular FormulaC19H15ClN2O4S
Molecular Weight402.86 g/mol
Exact Mass402.04
IUPAC Name3-(3-chloro-4-methoxyphenyl)-2-(2-oxooxolan-3-yl)sulfanylquinazolin-4-one
SMILESCOc1ccc(-n2c(SC3CCOC3=O)nc3ccccc3c2=O)cc1Cl
InChIInChI=1S/C19H15ClN2O4S/c1-25-15-7-6-11(10-13(15)20)22-17(23)12-4-2-3-5-14(12)21-19(22)27-16-8-9-26-18(16)24/h2-7,10,16H,8-9H2,1H3
InChIKeySUPVKMYHSHKWGT-UHFFFAOYSA-N
XLogP3.46
TPSA70.42 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.86
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

3-(3-Methoxyphenyl)-2-(2-oxooxolan-3-yl)sulfanylquinazolin-4-one
CID 2998363
6-Chloro-2-[(4-methoxyphenyl)methylsulfanyl]-3-phenylquinazolin-4-one
CID 134148589
6-Chloro-3-(4-methoxyphenyl)-2-[(4-methoxyphenyl)methylsulfanyl]quinazolin-4-one
CID 134155256
2-(3-Chloro-4-methoxyanilino)-2-oxoethyl 3-(4-oxo-3,4-dihydroquinazolin-2-yl)propanoate
CID 135418842
2-chloro-N-(4,4-dimethyl-5H-1,3-thiazol-2-yl)-N-(4-ethoxyphenyl)benzamide
CID 2375058
3-[[2-[3-(3-Chloro-4-methoxyphenyl)-4-oxoquinazolin-2-yl]sulfanylacetyl]amino]-4-methylbenzoic acid
CID 2458941
2-[3-(3-chloro-4-methoxyphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(oxolan-2-ylmethyl)acetamide
CID 4826787
4(3H)-Quinazolinone, 3-(3-chloro-4-methoxyphenyl)-2-methyl-, hydrochloride
CID 63379
3-(2-Benzoyl-4-chlorophenyl)-2-((4-ethoxyphenyl)imino)-4-thiazolidinone
CID 3066755
N-(3-chloro-4-methoxyphenyl)-2-{[3-(4-methylphenyl)-4-oxo-3,4-dihydroquinazolin-2-yl]sulfanyl}acetamide
CID 986135
2-((3-(4-CL-PH)-4-Oxo-3,4-dihydro-2-quinazolinyl)thio)-N-(4-meo-PH)acetamide
CID 1158656
N-(3-Chloro-4-fluorophenyl)-2-{[3-(4-ethoxyphenyl)-4-oxo-3,4-dihydro-2-quinazolinyl]sulfanyl}acetamide
CID 1544140

Frequently Asked Questions

What is the IUPAC name of 3-(3-chloro-4-methoxyphenyl)-2-(2-oxooxolan-3-yl)sulfanylquinazolin-4-one?
The IUPAC name of 3-(3-chloro-4-methoxyphenyl)-2-(2-oxooxolan-3-yl)sulfanylquinazolin-4-one (CID 3450226) is 3-(3-chloro-4-methoxyphenyl)-2-(2-oxooxolan-3-yl)sulfanylquinazolin-4-one.
What is the SMILES notation for 3-(3-chloro-4-methoxyphenyl)-2-(2-oxooxolan-3-yl)sulfanylquinazolin-4-one?
The canonical SMILES for 3-(3-chloro-4-methoxyphenyl)-2-(2-oxooxolan-3-yl)sulfanylquinazolin-4-one is COc1ccc(-n2c(SC3CCOC3=O)nc3ccccc3c2=O)cc1Cl.
What is the InChIKey of 3-(3-chloro-4-methoxyphenyl)-2-(2-oxooxolan-3-yl)sulfanylquinazolin-4-one?
The InChIKey is SUPVKMYHSHKWGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15ClN2O4S/c1-25-15-7-6-11(10-13(15)20)22-17(23)12-4-2-3-5-14(12)21-19(22)27-16-8-9-26-18(16)24/h2-7,10,16H,8-9H2,1H3.
What are the key properties of 3-(3-chloro-4-methoxyphenyl)-2-(2-oxooxolan-3-yl)sulfanylquinazolin-4-one?
3-(3-chloro-4-methoxyphenyl)-2-(2-oxooxolan-3-yl)sulfanylquinazolin-4-one has a molecular weight of 402.86 g/mol, XLogP of 3.46, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chloro-4-methoxyphenyl)-2-(2-oxooxolan-3-yl)sulfanylquinazolin-4-one is sourced from PubChem (CID 3450226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).