2-[3-(3-chloro-4-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[(3S)-1,1-dioxothiolan-3-yl]acetamide

C20H17ClFN3O4S2 — CID 41136330

IUPAC2-[3-(3-chloro-4-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[(3S)-1,1-dioxothiolan-3-yl]acetamide
SMILESO=C(CSc1nc2ccccc2c(=O)n1-c1ccc(F)c(Cl)c1)N[C@H]1CCS(=O)(=O)C1
InChIInChI=1S/C20H17ClFN3O4S2/c21-15-9-13(5-6-16(15)22)25-19(27)14-3-1-2-4-17(14)24-20(25)30-10-18(26)23-12-7-8-31(28,29)11-12/h1-6,9,12H,7-8,10-11H2,(H,23,26)/t12-/m0/s1
InChIKeyHWPXYICFIMVNSZ-LBPRGKRZSA-N
MW481.96 g/mol
LogP2.57
Rot. Bonds5

About 2-[3-(3-chloro-4-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[(3S)-1,1-dioxothiolan-3-yl]acetamide

2-[3-(3-chloro-4-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[(3S)-1,1-dioxothiolan-3-yl]acetamide (PubChem CID 41136330) has the molecular formula C20H17ClFN3O4S2 and a molecular weight of 481.96 g/mol. Its IUPAC name is 2-[3-(3-chloro-4-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[(3S)-1,1-dioxothiolan-3-yl]acetamide.

Molecular Properties

Compound Name2-[3-(3-chloro-4-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[(3S)-1,1-dioxothiolan-3-yl]acetamide
PubChem CID41136330
Molecular FormulaC20H17ClFN3O4S2
Molecular Weight481.96 g/mol
Exact Mass481.03
IUPAC Name2-[3-(3-chloro-4-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[(3S)-1,1-dioxothiolan-3-yl]acetamide
SMILESO=C(CSc1nc2ccccc2c(=O)n1-c1ccc(F)c(Cl)c1)N[C@H]1CCS(=O)(=O)C1
InChIInChI=1S/C20H17ClFN3O4S2/c21-15-9-13(5-6-16(15)22)25-19(27)14-3-1-2-4-17(14)24-20(25)30-10-18(26)23-12-7-8-31(28,29)11-12/h1-6,9,12H,7-8,10-11H2,(H,23,26)/t12-/m0/s1
InChIKeyHWPXYICFIMVNSZ-LBPRGKRZSA-N
XLogP2.57
TPSA98.13 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.96
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-[3-(3-chloro-4-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[(3S)-1,1-dioxothiolan-3-yl]acetamide with MolForge

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Related Compounds

N-[(3R)-1,1-dioxothiolan-3-yl]-2-[3-(2-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 41152972
2-[3-(3,4-dimethoxyphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(1,1-dioxothiolan-3-yl)acetamide
CID 3491073
2-[3-(4-chlorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-cyclopropylacetamide
CID 2595053
2-[3-(2,4-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[(3S)-1,1-dioxothiolan-3-yl]acetamide
CID 41152891
2-[3-(3-chloro-4-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(2,2,2-trifluoroethyl)acetamide
CID 5040370
2-[3-(3-chlorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-cyclohexylacetamide
CID 1328524
N-cyclopropyl-2-[3-(3-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 5228195
N-butan-2-yl-2-[3-(3-chloro-4-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 3511222
N-[(3S)-1,1-dioxothiolan-3-yl]-2-[3-(2-methylpropyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 9360660
N-cyclohexyl-2-[3-(3-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 42658241
6-[2-[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]hexanamide
CID 45353177
2-(benzimidazolo[1,2-c]quinazolin-6-ylsulfanyl)-N-[(3R)-1,1-dioxothiolan-3-yl]acetamide
CID 40575918

Frequently Asked Questions

What is the IUPAC name of 2-[3-(3-chloro-4-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[(3S)-1,1-dioxothiolan-3-yl]acetamide?
The IUPAC name of 2-[3-(3-chloro-4-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[(3S)-1,1-dioxothiolan-3-yl]acetamide (CID 41136330) is 2-[3-(3-chloro-4-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[(3S)-1,1-dioxothiolan-3-yl]acetamide.
What is the SMILES notation for 2-[3-(3-chloro-4-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[(3S)-1,1-dioxothiolan-3-yl]acetamide?
The canonical SMILES for 2-[3-(3-chloro-4-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[(3S)-1,1-dioxothiolan-3-yl]acetamide is O=C(CSc1nc2ccccc2c(=O)n1-c1ccc(F)c(Cl)c1)N[C@H]1CCS(=O)(=O)C1.
What is the InChIKey of 2-[3-(3-chloro-4-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[(3S)-1,1-dioxothiolan-3-yl]acetamide?
The InChIKey is HWPXYICFIMVNSZ-LBPRGKRZSA-N. The full InChI is InChI=1S/C20H17ClFN3O4S2/c21-15-9-13(5-6-16(15)22)25-19(27)14-3-1-2-4-17(14)24-20(25)30-10-18(26)23-12-7-8-31(28,29)11-12/h1-6,9,12H,7-8,10-11H2,(H,23,26)/t12-/m0/s1.
What are the key properties of 2-[3-(3-chloro-4-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[(3S)-1,1-dioxothiolan-3-yl]acetamide?
2-[3-(3-chloro-4-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[(3S)-1,1-dioxothiolan-3-yl]acetamide has a molecular weight of 481.96 g/mol, XLogP of 2.57, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(3-chloro-4-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[(3S)-1,1-dioxothiolan-3-yl]acetamide is sourced from PubChem (CID 41136330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).