2-(benzimidazolo[1,2-c]quinazolin-6-ylsulfanyl)-N-[(3R)-1,1-dioxothiolan-3-yl]acetamide

C20H18N4O3S2 — CID 40575918

IUPAC2-(benzimidazolo[1,2-c]quinazolin-6-ylsulfanyl)-N-[(3R)-1,1-dioxothiolan-3-yl]acetamide
SMILESO=C(CSc1nc2ccccc2c2nc3ccccc3n12)N[C@@H]1CCS(=O)(=O)C1
InChIInChI=1S/C20H18N4O3S2/c25-18(21-13-9-10-29(26,27)12-13)11-28-20-23-15-6-2-1-5-14(15)19-22-16-7-3-4-8-17(16)24(19)20/h1-8,13H,9-12H2,(H,21,25)/t13-/m1/s1
InChIKeyDQCJEMBTGVAMQD-CYBMUJFWSA-N
MW426.52 g/mol
LogP2.43
Rot. Bonds4

About 2-(benzimidazolo[1,2-c]quinazolin-6-ylsulfanyl)-N-[(3R)-1,1-dioxothiolan-3-yl]acetamide

2-(benzimidazolo[1,2-c]quinazolin-6-ylsulfanyl)-N-[(3R)-1,1-dioxothiolan-3-yl]acetamide (PubChem CID 40575918) has the molecular formula C20H18N4O3S2 and a molecular weight of 426.52 g/mol. Its IUPAC name is 2-(benzimidazolo[1,2-c]quinazolin-6-ylsulfanyl)-N-[(3R)-1,1-dioxothiolan-3-yl]acetamide.

Molecular Properties

Compound Name2-(benzimidazolo[1,2-c]quinazolin-6-ylsulfanyl)-N-[(3R)-1,1-dioxothiolan-3-yl]acetamide
PubChem CID40575918
Molecular FormulaC20H18N4O3S2
Molecular Weight426.52 g/mol
Exact Mass426.08
IUPAC Name2-(benzimidazolo[1,2-c]quinazolin-6-ylsulfanyl)-N-[(3R)-1,1-dioxothiolan-3-yl]acetamide
SMILESO=C(CSc1nc2ccccc2c2nc3ccccc3n12)N[C@@H]1CCS(=O)(=O)C1
InChIInChI=1S/C20H18N4O3S2/c25-18(21-13-9-10-29(26,27)12-13)11-28-20-23-15-6-2-1-5-14(15)19-22-16-7-3-4-8-17(16)24(19)20/h1-8,13H,9-12H2,(H,21,25)/t13-/m1/s1
InChIKeyDQCJEMBTGVAMQD-CYBMUJFWSA-N
XLogP2.43
TPSA93.43 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.52
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-(benzimidazolo[1,2-c]quinazolin-6-ylsulfanyl)-N-cyclopentylacetamide
CID 5025656
N-[(3R)-1,1-dioxothiolan-3-yl]-2-(1-methylbenzimidazol-2-yl)sulfanylacetamide
CID 7838123
2-(benzimidazolo[1,2-c]quinazolin-6-ylsulfanyl)-N-(1,1-dioxothiolan-3-yl)-N-methylacetamide
CID 4268429
2-(1-cyclohexylbenzimidazol-2-yl)sulfanyl-N-[(3S)-1,1-dioxothiolan-3-yl]acetamide
CID 40972087
N-[(3S)-1,1-dioxothiolan-3-yl]-2-[3-(2-methylpropyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 9360660
N-[(3R)-1,1-dioxothiolan-3-yl]-2-[3-(2-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 41152972
6-[2-[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]hexanamide
CID 45353177
N-(1,1-dioxothiolan-3-yl)-2-[4-(ethylamino)quinazolin-2-yl]sulfanylacetamide
CID 17415616
N-[(3S)-1,1-dioxothiolan-3-yl]-2-[(5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]acetamide
CID 7380638
2-[3-(2,4-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[(3S)-1,1-dioxothiolan-3-yl]acetamide
CID 41152891
N-[(3R)-1,1-dioxothiolan-3-yl]-2-quinolin-2-ylsulfanylacetamide
CID 40551032
N-[(3S)-1,1-dioxothiolan-3-yl]-2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)acetamide
CID 6599172

Frequently Asked Questions

What is the IUPAC name of 2-(benzimidazolo[1,2-c]quinazolin-6-ylsulfanyl)-N-[(3R)-1,1-dioxothiolan-3-yl]acetamide?
The IUPAC name of 2-(benzimidazolo[1,2-c]quinazolin-6-ylsulfanyl)-N-[(3R)-1,1-dioxothiolan-3-yl]acetamide (CID 40575918) is 2-(benzimidazolo[1,2-c]quinazolin-6-ylsulfanyl)-N-[(3R)-1,1-dioxothiolan-3-yl]acetamide.
What is the SMILES notation for 2-(benzimidazolo[1,2-c]quinazolin-6-ylsulfanyl)-N-[(3R)-1,1-dioxothiolan-3-yl]acetamide?
The canonical SMILES for 2-(benzimidazolo[1,2-c]quinazolin-6-ylsulfanyl)-N-[(3R)-1,1-dioxothiolan-3-yl]acetamide is O=C(CSc1nc2ccccc2c2nc3ccccc3n12)N[C@@H]1CCS(=O)(=O)C1.
What is the InChIKey of 2-(benzimidazolo[1,2-c]quinazolin-6-ylsulfanyl)-N-[(3R)-1,1-dioxothiolan-3-yl]acetamide?
The InChIKey is DQCJEMBTGVAMQD-CYBMUJFWSA-N. The full InChI is InChI=1S/C20H18N4O3S2/c25-18(21-13-9-10-29(26,27)12-13)11-28-20-23-15-6-2-1-5-14(15)19-22-16-7-3-4-8-17(16)24(19)20/h1-8,13H,9-12H2,(H,21,25)/t13-/m1/s1.
What are the key properties of 2-(benzimidazolo[1,2-c]quinazolin-6-ylsulfanyl)-N-[(3R)-1,1-dioxothiolan-3-yl]acetamide?
2-(benzimidazolo[1,2-c]quinazolin-6-ylsulfanyl)-N-[(3R)-1,1-dioxothiolan-3-yl]acetamide has a molecular weight of 426.52 g/mol, XLogP of 2.43, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(benzimidazolo[1,2-c]quinazolin-6-ylsulfanyl)-N-[(3R)-1,1-dioxothiolan-3-yl]acetamide is sourced from PubChem (CID 40575918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).