3-(3-chloro-4-methoxyphenyl)-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylquinazolin-4-one

C21H20ClN3O3S — CID 2607811

IUPAC3-(3-chloro-4-methoxyphenyl)-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylquinazolin-4-one
SMILESCOc1ccc(-n2c(SCC(=O)N3CCCC3)nc3ccccc3c2=O)cc1Cl
InChIInChI=1S/C21H20ClN3O3S/c1-28-18-9-8-14(12-16(18)22)25-20(27)15-6-2-3-7-17(15)23-21(25)29-13-19(26)24-10-4-5-11-24/h2-3,6-9,12H,4-5,10-11,13H2,1H3
InChIKeyJCXHGQBTGTYXJO-UHFFFAOYSA-N
MW429.93 g/mol
LogP3.76
Rot. Bonds5

About 3-(3-chloro-4-methoxyphenyl)-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylquinazolin-4-one

3-(3-chloro-4-methoxyphenyl)-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylquinazolin-4-one (PubChem CID 2607811) has the molecular formula C21H20ClN3O3S and a molecular weight of 429.93 g/mol. Its IUPAC name is 3-(3-chloro-4-methoxyphenyl)-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylquinazolin-4-one.

Molecular Properties

Compound Name3-(3-chloro-4-methoxyphenyl)-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylquinazolin-4-one
PubChem CID2607811
Molecular FormulaC21H20ClN3O3S
Molecular Weight429.93 g/mol
Exact Mass429.09
IUPAC Name3-(3-chloro-4-methoxyphenyl)-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylquinazolin-4-one
SMILESCOc1ccc(-n2c(SCC(=O)N3CCCC3)nc3ccccc3c2=O)cc1Cl
InChIInChI=1S/C21H20ClN3O3S/c1-28-18-9-8-14(12-16(18)22)25-20(27)15-6-2-3-7-17(15)23-21(25)29-13-19(26)24-10-4-5-11-24/h2-3,6-9,12H,4-5,10-11,13H2,1H3
InChIKeyJCXHGQBTGTYXJO-UHFFFAOYSA-N
XLogP3.76
TPSA64.43 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.93
LogP ≤ 53.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

3-(3-chloro-4-methoxyphenyl)-2-[2-oxo-2-(2-oxoimidazolidin-1-yl)ethyl]sulfanylquinazolin-4-one
CID 42985323
2-[3-(3-chloro-4-methoxyphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 2680991
1-[2-[3-(3,4-dimethoxyphenyl)-4-oxoquinazolin-2-yl]sulfanylacetyl]piperidine-4-carboxylate
CID 2436007
3-(3-chloro-4-methoxyphenyl)-2-[2-(2-methyl-2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanylquinazolin-4-one
CID 3692870
2-[2-(1-adamantyl)-2-oxoethyl]sulfanyl-3-(3-chloro-4-methoxyphenyl)quinazolin-4-one
CID 3977146
3-(4-ethoxyphenyl)-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylquinazolin-4-one
CID 2383778
3-(4-ethylphenyl)-2-(2-oxo-2-piperidin-1-ylethyl)sulfanylquinazolin-4-one
CID 2605126
2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanyl-3-[3-(trifluoromethyl)phenyl]quinazolin-4-one
CID 2431978
3-(4-nitrophenyl)-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylquinazolin-4-one
CID 8661990
3-(2-methylphenyl)-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylquinazolin-4-one
CID 2588505
methyl 4-oxo-2-(2-oxo-2-piperidin-1-ylethyl)sulfanyl-3-phenylquinazoline-7-carboxylate
CID 2575065
3-(3,4-dimethoxyphenyl)-2-[2-(3,4-dimethoxyphenyl)-2-oxoethyl]sulfanylquinazolin-4-one
CID 16538578

Frequently Asked Questions

What is the IUPAC name of 3-(3-chloro-4-methoxyphenyl)-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylquinazolin-4-one?
The IUPAC name of 3-(3-chloro-4-methoxyphenyl)-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylquinazolin-4-one (CID 2607811) is 3-(3-chloro-4-methoxyphenyl)-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylquinazolin-4-one.
What is the SMILES notation for 3-(3-chloro-4-methoxyphenyl)-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylquinazolin-4-one?
The canonical SMILES for 3-(3-chloro-4-methoxyphenyl)-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylquinazolin-4-one is COc1ccc(-n2c(SCC(=O)N3CCCC3)nc3ccccc3c2=O)cc1Cl.
What is the InChIKey of 3-(3-chloro-4-methoxyphenyl)-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylquinazolin-4-one?
The InChIKey is JCXHGQBTGTYXJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClN3O3S/c1-28-18-9-8-14(12-16(18)22)25-20(27)15-6-2-3-7-17(15)23-21(25)29-13-19(26)24-10-4-5-11-24/h2-3,6-9,12H,4-5,10-11,13H2,1H3.
What are the key properties of 3-(3-chloro-4-methoxyphenyl)-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylquinazolin-4-one?
3-(3-chloro-4-methoxyphenyl)-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylquinazolin-4-one has a molecular weight of 429.93 g/mol, XLogP of 3.76, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chloro-4-methoxyphenyl)-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylquinazolin-4-one is sourced from PubChem (CID 2607811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).