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

C21H21N3O2S — CID 2588505

IUPAC3-(2-methylphenyl)-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylquinazolin-4-one
SMILESCc1ccccc1-n1c(SCC(=O)N2CCCC2)nc2ccccc2c1=O
InChIInChI=1S/C21H21N3O2S/c1-15-8-2-5-11-18(15)24-20(26)16-9-3-4-10-17(16)22-21(24)27-14-19(25)23-12-6-7-13-23/h2-5,8-11H,6-7,12-14H2,1H3
InChIKeyAQFFUHUIIWCOKO-UHFFFAOYSA-N
MW379.49 g/mol
LogP3.41
Rot. Bonds4

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

3-(2-methylphenyl)-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylquinazolin-4-one (PubChem CID 2588505) has the molecular formula C21H21N3O2S and a molecular weight of 379.49 g/mol. Its IUPAC name is 3-(2-methylphenyl)-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylquinazolin-4-one.

Molecular Properties

Compound Name3-(2-methylphenyl)-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylquinazolin-4-one
PubChem CID2588505
Molecular FormulaC21H21N3O2S
Molecular Weight379.49 g/mol
Exact Mass379.14
IUPAC Name3-(2-methylphenyl)-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylquinazolin-4-one
SMILESCc1ccccc1-n1c(SCC(=O)N2CCCC2)nc2ccccc2c1=O
InChIInChI=1S/C21H21N3O2S/c1-15-8-2-5-11-18(15)24-20(26)16-9-3-4-10-17(16)22-21(24)27-14-19(25)23-12-6-7-13-23/h2-5,8-11H,6-7,12-14H2,1H3
InChIKeyAQFFUHUIIWCOKO-UHFFFAOYSA-N
XLogP3.41
TPSA55.20 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.49
LogP ≤ 53.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-(2,3-dimethylphenyl)-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylquinazolin-4-one
CID 1166489
3-(4-methyl-2-pyridinyl)-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylquinazolin-4-one
CID 17404456
N'-acetyl-2-[3-(2-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetohydrazide
CID 8873626
3-(2-chlorophenyl)-2-(2-morpholin-4-yl-2-oxoethyl)sulfanylquinazolin-4-one
CID 2595792
3-(4-ethylphenyl)-2-(2-oxo-2-piperidin-1-ylethyl)sulfanylquinazolin-4-one
CID 2605126
1-[2-[3-(3-chloro-2-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetyl]piperidine-4-carboxylic acid
CID 2435981
2-[[5-methyl-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-pyrrolidin-1-ylethanone
CID 2544184
N-cyclopropyl-2-[3-(2-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 2588477
3-(4-ethoxyphenyl)-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylquinazolin-4-one
CID 2383778
1-(azepan-1-yl)-2-[[5-methyl-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 40550191
2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanyl-3-propylquinazolin-4-one
CID 46925066
3-[2-chloro-5-(trifluoromethyl)phenyl]-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylquinazolin-4-one
CID 2645983

Frequently Asked Questions

What is the IUPAC name of 3-(2-methylphenyl)-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylquinazolin-4-one?
The IUPAC name of 3-(2-methylphenyl)-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylquinazolin-4-one (CID 2588505) is 3-(2-methylphenyl)-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylquinazolin-4-one.
What is the SMILES notation for 3-(2-methylphenyl)-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylquinazolin-4-one?
The canonical SMILES for 3-(2-methylphenyl)-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylquinazolin-4-one is Cc1ccccc1-n1c(SCC(=O)N2CCCC2)nc2ccccc2c1=O.
What is the InChIKey of 3-(2-methylphenyl)-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylquinazolin-4-one?
The InChIKey is AQFFUHUIIWCOKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O2S/c1-15-8-2-5-11-18(15)24-20(26)16-9-3-4-10-17(16)22-21(24)27-14-19(25)23-12-6-7-13-23/h2-5,8-11H,6-7,12-14H2,1H3.
What are the key properties of 3-(2-methylphenyl)-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylquinazolin-4-one?
3-(2-methylphenyl)-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylquinazolin-4-one has a molecular weight of 379.49 g/mol, XLogP of 3.41, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methylphenyl)-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylquinazolin-4-one is sourced from PubChem (CID 2588505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).