2-(7-chloro-4-oxo-3-phenylquinazolin-2-yl)sulfanyl-N-[(3R)-1,1-dioxothiolan-3-yl]-N-methylacetamide

C21H20ClN3O4S2 — CID 2491196

IUPAC2-(7-chloro-4-oxo-3-phenylquinazolin-2-yl)sulfanyl-N-[(3R)-1,1-dioxothiolan-3-yl]-N-methylacetamide
SMILESCN(C(=O)CSc1nc2cc(Cl)ccc2c(=O)n1-c1ccccc1)[C@@H]1CCS(=O)(=O)C1
InChIInChI=1S/C21H20ClN3O4S2/c1-24(16-9-10-31(28,29)13-16)19(26)12-30-21-23-18-11-14(22)7-8-17(18)20(27)25(21)15-5-3-2-4-6-15/h2-8,11,16H,9-10,12-13H2,1H3/t16-/m1/s1
InChIKeyMMXMEPDBIOWALL-MRXNPFEDSA-N
MW478.00 g/mol
LogP2.78
Rot. Bonds5

About 2-(7-chloro-4-oxo-3-phenylquinazolin-2-yl)sulfanyl-N-[(3R)-1,1-dioxothiolan-3-yl]-N-methylacetamide

2-(7-chloro-4-oxo-3-phenylquinazolin-2-yl)sulfanyl-N-[(3R)-1,1-dioxothiolan-3-yl]-N-methylacetamide (PubChem CID 2491196) has the molecular formula C21H20ClN3O4S2 and a molecular weight of 478.00 g/mol. Its IUPAC name is 2-(7-chloro-4-oxo-3-phenylquinazolin-2-yl)sulfanyl-N-[(3R)-1,1-dioxothiolan-3-yl]-N-methylacetamide.

Molecular Properties

Compound Name2-(7-chloro-4-oxo-3-phenylquinazolin-2-yl)sulfanyl-N-[(3R)-1,1-dioxothiolan-3-yl]-N-methylacetamide
PubChem CID2491196
Molecular FormulaC21H20ClN3O4S2
Molecular Weight478.00 g/mol
Exact Mass477.06
IUPAC Name2-(7-chloro-4-oxo-3-phenylquinazolin-2-yl)sulfanyl-N-[(3R)-1,1-dioxothiolan-3-yl]-N-methylacetamide
SMILESCN(C(=O)CSc1nc2cc(Cl)ccc2c(=O)n1-c1ccccc1)[C@@H]1CCS(=O)(=O)C1
InChIInChI=1S/C21H20ClN3O4S2/c1-24(16-9-10-31(28,29)13-16)19(26)12-30-21-23-18-11-14(22)7-8-17(18)20(27)25(21)15-5-3-2-4-6-15/h2-8,11,16H,9-10,12-13H2,1H3/t16-/m1/s1
InChIKeyMMXMEPDBIOWALL-MRXNPFEDSA-N
XLogP2.78
TPSA89.34 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.00
LogP ≤ 52.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 2-(7-chloro-4-oxo-3-phenylquinazolin-2-yl)sulfanyl-N-[(3R)-1,1-dioxothiolan-3-yl]-N-methylacetamide 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

N-(1,1-dioxothiolan-3-yl)-N-methyl-2-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 4838569
2-[3-(2,4-difluorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(1,1-dioxothiolan-3-yl)-N-methylacetamide
CID 4288097
N-[(2S)-butan-2-yl]-N-[(3S)-1,1-dioxothiolan-3-yl]-2-(4-oxo-3-phenylquinazolin-2-yl)sulfanylacetamide
CID 41000766
2-(5,6-dimethyl-4-oxo-3-phenylthieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-[(3S)-1,1-dioxothiolan-3-yl]-N-methylacetamide
CID 40903383
3-benzyl-2-[2-[[(3S)-1,1-dioxothiolan-3-yl]-methylamino]-2-oxoethyl]sulfanyl-4-oxoquinazoline-7-carboxylate
CID 6599757
N-[(3R)-1,1-dioxothiolan-3-yl]-N-methyl-2-(4-oxo-3-propylquinazolin-2-yl)sulfanylacetamide
CID 9329760
N-[(3S)-1,1-dioxothiolan-3-yl]-N-methyl-2-[3-(2-methylpropyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 7923577
N-[(3S)-1,1-dioxothiolan-3-yl]-N-methyl-2-(4-oxo-3-propylquinazolin-2-yl)sulfanylacetamide
CID 9329761
2-(7-chloro-4-oxo-3-propylquinazolin-2-yl)sulfanyl-N-cyclopentyl-N-[(3R)-1,1-dioxothiolan-3-yl]acetamide
CID 40815048
2-[[(7S)-3-(4-chlorophenyl)-7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]-N-[(3S)-1,1-dioxothiolan-3-yl]-N-methylacetamide
CID 6599719
2-[3-(3-chlorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N,N-dimethylacetamide
CID 2994802
2-[2-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoethyl]sulfanyl-3-(2-fluorophenyl)-4-oxoquinazoline-7-carboxylic acid
CID 5023122

Frequently Asked Questions

What is the IUPAC name of 2-(7-chloro-4-oxo-3-phenylquinazolin-2-yl)sulfanyl-N-[(3R)-1,1-dioxothiolan-3-yl]-N-methylacetamide?
The IUPAC name of 2-(7-chloro-4-oxo-3-phenylquinazolin-2-yl)sulfanyl-N-[(3R)-1,1-dioxothiolan-3-yl]-N-methylacetamide (CID 2491196) is 2-(7-chloro-4-oxo-3-phenylquinazolin-2-yl)sulfanyl-N-[(3R)-1,1-dioxothiolan-3-yl]-N-methylacetamide.
What is the SMILES notation for 2-(7-chloro-4-oxo-3-phenylquinazolin-2-yl)sulfanyl-N-[(3R)-1,1-dioxothiolan-3-yl]-N-methylacetamide?
The canonical SMILES for 2-(7-chloro-4-oxo-3-phenylquinazolin-2-yl)sulfanyl-N-[(3R)-1,1-dioxothiolan-3-yl]-N-methylacetamide is CN(C(=O)CSc1nc2cc(Cl)ccc2c(=O)n1-c1ccccc1)[C@@H]1CCS(=O)(=O)C1.
What is the InChIKey of 2-(7-chloro-4-oxo-3-phenylquinazolin-2-yl)sulfanyl-N-[(3R)-1,1-dioxothiolan-3-yl]-N-methylacetamide?
The InChIKey is MMXMEPDBIOWALL-MRXNPFEDSA-N. The full InChI is InChI=1S/C21H20ClN3O4S2/c1-24(16-9-10-31(28,29)13-16)19(26)12-30-21-23-18-11-14(22)7-8-17(18)20(27)25(21)15-5-3-2-4-6-15/h2-8,11,16H,9-10,12-13H2,1H3/t16-/m1/s1.
What are the key properties of 2-(7-chloro-4-oxo-3-phenylquinazolin-2-yl)sulfanyl-N-[(3R)-1,1-dioxothiolan-3-yl]-N-methylacetamide?
2-(7-chloro-4-oxo-3-phenylquinazolin-2-yl)sulfanyl-N-[(3R)-1,1-dioxothiolan-3-yl]-N-methylacetamide has a molecular weight of 478.00 g/mol, XLogP of 2.78, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(7-chloro-4-oxo-3-phenylquinazolin-2-yl)sulfanyl-N-[(3R)-1,1-dioxothiolan-3-yl]-N-methylacetamide is sourced from PubChem (CID 2491196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).