3-anilino-2-(3,3-dimethyl-2-oxobutyl)sulfanylquinazolin-4-one

C20H21N3O2S — CID 17415489

IUPAC3-anilino-2-(3,3-dimethyl-2-oxobutyl)sulfanylquinazolin-4-one
SMILESCC(C)(C)C(=O)CSc1nc2ccccc2c(=O)n1Nc1ccccc1
InChIInChI=1S/C20H21N3O2S/c1-20(2,3)17(24)13-26-19-21-16-12-8-7-11-15(16)18(25)23(19)22-14-9-5-4-6-10-14/h4-12,22H,13H2,1-3H3
InChIKeySCPHUAMKLJCDQL-UHFFFAOYSA-N
MW367.47 g/mol
LogP3.98
Rot. Bonds5

About 3-anilino-2-(3,3-dimethyl-2-oxobutyl)sulfanylquinazolin-4-one

3-anilino-2-(3,3-dimethyl-2-oxobutyl)sulfanylquinazolin-4-one (PubChem CID 17415489) has the molecular formula C20H21N3O2S and a molecular weight of 367.47 g/mol. Its IUPAC name is 3-anilino-2-(3,3-dimethyl-2-oxobutyl)sulfanylquinazolin-4-one.

Molecular Properties

Compound Name3-anilino-2-(3,3-dimethyl-2-oxobutyl)sulfanylquinazolin-4-one
PubChem CID17415489
Molecular FormulaC20H21N3O2S
Molecular Weight367.47 g/mol
Exact Mass367.14
IUPAC Name3-anilino-2-(3,3-dimethyl-2-oxobutyl)sulfanylquinazolin-4-one
SMILESCC(C)(C)C(=O)CSc1nc2ccccc2c(=O)n1Nc1ccccc1
InChIInChI=1S/C20H21N3O2S/c1-20(2,3)17(24)13-26-19-21-16-12-8-7-11-15(16)18(25)23(19)22-14-9-5-4-6-10-14/h4-12,22H,13H2,1-3H3
InChIKeySCPHUAMKLJCDQL-UHFFFAOYSA-N
XLogP3.98
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.47
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 3-anilino-2-(3,3-dimethyl-2-oxobutyl)sulfanylquinazolin-4-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 2-(3-anilino-4-oxoquinazolin-2-yl)sulfanylacetate
CID 17415513
2-(3-anilino-4-oxoquinazolin-2-yl)sulfanyl-N-(2-methoxyethyl)acetamide
CID 17420196
3-[(4-chlorophenyl)methyl]-2-(3,3-dimethyl-2-oxobutyl)sulfanylquinazolin-4-one
CID 7227457
2-(3,3-dimethyl-2-oxobutyl)sulfanyl-3-(5-methyl-2-pyridinyl)quinazolin-4-one
CID 17404225
3-(2,4-difluorophenyl)-2-(3,3-dimethyl-2-oxobutyl)sulfanylquinazolin-4-one
CID 2365295
2-(3,3-dimethyl-2-oxobutyl)sulfanyl-3-(2-ethoxyphenyl)quinazolin-4-one
CID 2595210
2-(3-anilino-4-oxoquinazolin-2-yl)sulfanyl-N-(2-methoxy-5-nitrophenyl)acetamide
CID 4789523
3-anilino-2-chloroquinazolin-4-one
CID 141230823
N-tert-butyl-2-(4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanylacetamide
CID 2696280
N-[2-(2-amino-2-oxoethyl)sulfanyl-4-oxoquinazolin-3-yl]-2-cyclopentylacetamide
CID 70875395
N-(tert-butylcarbamoyl)-2-(3-methyl-4-oxoquinazolin-2-yl)sulfanylacetamide
CID 3656560
3-(3-ethyl-4-oxoquinazolin-2-yl)sulfanyl-N-phenylpropanamide
CID 23832964

Frequently Asked Questions

What is the IUPAC name of 3-anilino-2-(3,3-dimethyl-2-oxobutyl)sulfanylquinazolin-4-one?
The IUPAC name of 3-anilino-2-(3,3-dimethyl-2-oxobutyl)sulfanylquinazolin-4-one (CID 17415489) is 3-anilino-2-(3,3-dimethyl-2-oxobutyl)sulfanylquinazolin-4-one.
What is the SMILES notation for 3-anilino-2-(3,3-dimethyl-2-oxobutyl)sulfanylquinazolin-4-one?
The canonical SMILES for 3-anilino-2-(3,3-dimethyl-2-oxobutyl)sulfanylquinazolin-4-one is CC(C)(C)C(=O)CSc1nc2ccccc2c(=O)n1Nc1ccccc1.
What is the InChIKey of 3-anilino-2-(3,3-dimethyl-2-oxobutyl)sulfanylquinazolin-4-one?
The InChIKey is SCPHUAMKLJCDQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O2S/c1-20(2,3)17(24)13-26-19-21-16-12-8-7-11-15(16)18(25)23(19)22-14-9-5-4-6-10-14/h4-12,22H,13H2,1-3H3.
What are the key properties of 3-anilino-2-(3,3-dimethyl-2-oxobutyl)sulfanylquinazolin-4-one?
3-anilino-2-(3,3-dimethyl-2-oxobutyl)sulfanylquinazolin-4-one has a molecular weight of 367.47 g/mol, XLogP of 3.98, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-anilino-2-(3,3-dimethyl-2-oxobutyl)sulfanylquinazolin-4-one is sourced from PubChem (CID 17415489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).