2-ethylsulfanyl-3-(4-phenylbutan-2-yl)quinazolin-4-one

C20H22N2OS — CID 175652030

IUPAC2-ethylsulfanyl-3-(4-phenylbutan-2-yl)quinazolin-4-one
SMILESCCSc1nc2ccccc2c(=O)n1C(C)CCc1ccccc1
InChIInChI=1S/C20H22N2OS/c1-3-24-20-21-18-12-8-7-11-17(18)19(23)22(20)15(2)13-14-16-9-5-4-6-10-16/h4-12,15H,3,13-14H2,1-2H3
InChIKeyODHIRWLBLRWKAP-UHFFFAOYSA-N
MW338.48 g/mol
LogP4.70
Rot. Bonds6

About 2-ethylsulfanyl-3-(4-phenylbutan-2-yl)quinazolin-4-one

2-ethylsulfanyl-3-(4-phenylbutan-2-yl)quinazolin-4-one (PubChem CID 175652030) has the molecular formula C20H22N2OS and a molecular weight of 338.48 g/mol. Its IUPAC name is 2-ethylsulfanyl-3-(4-phenylbutan-2-yl)quinazolin-4-one.

Molecular Properties

Compound Name2-ethylsulfanyl-3-(4-phenylbutan-2-yl)quinazolin-4-one
PubChem CID175652030
Molecular FormulaC20H22N2OS
Molecular Weight338.48 g/mol
Exact Mass338.15
IUPAC Name2-ethylsulfanyl-3-(4-phenylbutan-2-yl)quinazolin-4-one
SMILESCCSc1nc2ccccc2c(=O)n1C(C)CCc1ccccc1
InChIInChI=1S/C20H22N2OS/c1-3-24-20-21-18-12-8-7-11-17(18)19(23)22(20)15(2)13-14-16-9-5-4-6-10-16/h4-12,15H,3,13-14H2,1-2H3
InChIKeyODHIRWLBLRWKAP-UHFFFAOYSA-N
XLogP4.70
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.48
LogP ≤ 54.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-[(2S)-butan-2-yl]-2-phenacylsulfanylquinazolin-4-one
CID 2624453
2-[3-[(2R)-butan-2-yl]-4-oxoquinazolin-2-yl]sulfanyl-N,N-di(propan-2-yl)acetamide
CID 2529335
2-(3-butan-2-yl-4-oxoquinazolin-2-yl)sulfanyl-N-propan-2-ylacetamide
CID 4813828
N-butan-2-yl-2-[3-(6-methylheptan-2-yl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 112783702
2-[3-[(2S)-butan-2-yl]-4-oxoquinazolin-2-yl]sulfanyl-N-phenylacetamide
CID 2624390
3-[(2S)-butan-2-yl]-2-[(4-oxo-3H-quinazolin-2-yl)methylsulfanyl]quinazolin-4-one
CID 135766759
2-(4-oxo-3-propan-2-ylquinazolin-2-yl)sulfanyl-N-(2-phenylethyl)propanamide
CID 51235207
2-[3-[(2R)-butan-2-yl]-4-oxoquinazolin-2-yl]sulfanyl-N-tert-butylacetamide
CID 2529333
2-(1,3-benzothiazol-2-ylmethylsulfanyl)-3-[(2R)-butan-2-yl]quinazolin-4-one
CID 7428168
2-(3-methyl-4-oxoquinazolin-2-yl)sulfanyl-N-[(2S)-4-phenylbutan-2-yl]acetamide
CID 2624250
N-(methylcarbamoyl)-2-[3-[(2R)-6-methylheptan-2-yl]-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 7904127
3-[(2S)-butan-2-yl]-2-[2-(3-chlorophenyl)-2-oxoethyl]sulfanylquinazolin-4-one
CID 2529545

Frequently Asked Questions

What is the IUPAC name of 2-ethylsulfanyl-3-(4-phenylbutan-2-yl)quinazolin-4-one?
The IUPAC name of 2-ethylsulfanyl-3-(4-phenylbutan-2-yl)quinazolin-4-one (CID 175652030) is 2-ethylsulfanyl-3-(4-phenylbutan-2-yl)quinazolin-4-one.
What is the SMILES notation for 2-ethylsulfanyl-3-(4-phenylbutan-2-yl)quinazolin-4-one?
The canonical SMILES for 2-ethylsulfanyl-3-(4-phenylbutan-2-yl)quinazolin-4-one is CCSc1nc2ccccc2c(=O)n1C(C)CCc1ccccc1.
What is the InChIKey of 2-ethylsulfanyl-3-(4-phenylbutan-2-yl)quinazolin-4-one?
The InChIKey is ODHIRWLBLRWKAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2OS/c1-3-24-20-21-18-12-8-7-11-17(18)19(23)22(20)15(2)13-14-16-9-5-4-6-10-16/h4-12,15H,3,13-14H2,1-2H3.
What are the key properties of 2-ethylsulfanyl-3-(4-phenylbutan-2-yl)quinazolin-4-one?
2-ethylsulfanyl-3-(4-phenylbutan-2-yl)quinazolin-4-one has a molecular weight of 338.48 g/mol, XLogP of 4.70, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethylsulfanyl-3-(4-phenylbutan-2-yl)quinazolin-4-one is sourced from PubChem (CID 175652030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).