2-(3-benzyl-4-oxoquinazolin-2-yl)sulfanyl-N-[(3S)-1,1-dioxothiolan-3-yl]-N-ethylacetamide

C23H25N3O4S2 — CID 41166002

IUPAC2-(3-benzyl-4-oxoquinazolin-2-yl)sulfanyl-N-[(3S)-1,1-dioxothiolan-3-yl]-N-ethylacetamide
SMILESCCN(C(=O)CSc1nc2ccccc2c(=O)n1Cc1ccccc1)[C@H]1CCS(=O)(=O)C1
InChIInChI=1S/C23H25N3O4S2/c1-2-25(18-12-13-32(29,30)16-18)21(27)15-31-23-24-20-11-7-6-10-19(20)22(28)26(23)14-17-8-4-3-5-9-17/h3-11,18H,2,12-16H2,1H3/t18-/m0/s1
InChIKeyRWFYAKPEYFWQQJ-SFHVURJKSA-N
MW471.60 g/mol
LogP2.57
Rot. Bonds7

About 2-(3-benzyl-4-oxoquinazolin-2-yl)sulfanyl-N-[(3S)-1,1-dioxothiolan-3-yl]-N-ethylacetamide

2-(3-benzyl-4-oxoquinazolin-2-yl)sulfanyl-N-[(3S)-1,1-dioxothiolan-3-yl]-N-ethylacetamide (PubChem CID 41166002) has the molecular formula C23H25N3O4S2 and a molecular weight of 471.60 g/mol. Its IUPAC name is 2-(3-benzyl-4-oxoquinazolin-2-yl)sulfanyl-N-[(3S)-1,1-dioxothiolan-3-yl]-N-ethylacetamide.

Molecular Properties

Compound Name2-(3-benzyl-4-oxoquinazolin-2-yl)sulfanyl-N-[(3S)-1,1-dioxothiolan-3-yl]-N-ethylacetamide
PubChem CID41166002
Molecular FormulaC23H25N3O4S2
Molecular Weight471.60 g/mol
Exact Mass471.13
IUPAC Name2-(3-benzyl-4-oxoquinazolin-2-yl)sulfanyl-N-[(3S)-1,1-dioxothiolan-3-yl]-N-ethylacetamide
SMILESCCN(C(=O)CSc1nc2ccccc2c(=O)n1Cc1ccccc1)[C@H]1CCS(=O)(=O)C1
InChIInChI=1S/C23H25N3O4S2/c1-2-25(18-12-13-32(29,30)16-18)21(27)15-31-23-24-20-11-7-6-10-19(20)22(28)26(23)14-17-8-4-3-5-9-17/h3-11,18H,2,12-16H2,1H3/t18-/m0/s1
InChIKeyRWFYAKPEYFWQQJ-SFHVURJKSA-N
XLogP2.57
TPSA89.34 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.60
LogP ≤ 52.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 2-(3-benzyl-4-oxoquinazolin-2-yl)sulfanyl-N-[(3S)-1,1-dioxothiolan-3-yl]-N-ethylacetamide with MolForge

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Related Compounds

N-[(3S)-1,1-dioxothiolan-3-yl]-N-ethyl-2-(4-oxo-3-propylquinazolin-2-yl)sulfanylacetamide
CID 9329765
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-(4-oxo-3-propylquinazolin-2-yl)sulfanylacetamide
CID 9329761
3-benzyl-2-[2-[[(3S)-1,1-dioxothiolan-3-yl]-methylamino]-2-oxoethyl]sulfanyl-4-oxoquinazoline-7-carboxylate
CID 6599757
N-[(3S)-1,1-dioxothiolan-3-yl]-N-methyl-2-[3-(2-methylpropyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 7923577
2-[[4-benzyl-5-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(3S)-1,1-dioxothiolan-3-yl]-N-ethylacetamide
CID 41117875
2-[[4-benzyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1,1-dioxothiolan-3-yl)-N-ethylacetamide
CID 4003906
2-[2-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoethyl]sulfanyl-4-oxo-3-prop-2-enylquinazoline-7-carboxylic acid
CID 4851594
2-(3-benzyl-4-oxoquinazolin-2-yl)sulfanyl-N,N-dimethylacetamide
CID 8017652
N-butan-2-yl-N-(1,1-dioxothiolan-3-yl)-2-[3-(furan-2-ylmethyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 16510989
N-cyclohexyl-2-(3-cyclopropyl-4-oxoquinazolin-2-yl)sulfanyl-N-ethylacetamide
CID 8980002
2-(3-benzyl-4-oxoquinazolin-2-yl)sulfanyl-N-ethyl-N-(2-methylphenyl)acetamide
CID 55468227

Frequently Asked Questions

What is the IUPAC name of 2-(3-benzyl-4-oxoquinazolin-2-yl)sulfanyl-N-[(3S)-1,1-dioxothiolan-3-yl]-N-ethylacetamide?
The IUPAC name of 2-(3-benzyl-4-oxoquinazolin-2-yl)sulfanyl-N-[(3S)-1,1-dioxothiolan-3-yl]-N-ethylacetamide (CID 41166002) is 2-(3-benzyl-4-oxoquinazolin-2-yl)sulfanyl-N-[(3S)-1,1-dioxothiolan-3-yl]-N-ethylacetamide.
What is the SMILES notation for 2-(3-benzyl-4-oxoquinazolin-2-yl)sulfanyl-N-[(3S)-1,1-dioxothiolan-3-yl]-N-ethylacetamide?
The canonical SMILES for 2-(3-benzyl-4-oxoquinazolin-2-yl)sulfanyl-N-[(3S)-1,1-dioxothiolan-3-yl]-N-ethylacetamide is CCN(C(=O)CSc1nc2ccccc2c(=O)n1Cc1ccccc1)[C@H]1CCS(=O)(=O)C1.
What is the InChIKey of 2-(3-benzyl-4-oxoquinazolin-2-yl)sulfanyl-N-[(3S)-1,1-dioxothiolan-3-yl]-N-ethylacetamide?
The InChIKey is RWFYAKPEYFWQQJ-SFHVURJKSA-N. The full InChI is InChI=1S/C23H25N3O4S2/c1-2-25(18-12-13-32(29,30)16-18)21(27)15-31-23-24-20-11-7-6-10-19(20)22(28)26(23)14-17-8-4-3-5-9-17/h3-11,18H,2,12-16H2,1H3/t18-/m0/s1.
What are the key properties of 2-(3-benzyl-4-oxoquinazolin-2-yl)sulfanyl-N-[(3S)-1,1-dioxothiolan-3-yl]-N-ethylacetamide?
2-(3-benzyl-4-oxoquinazolin-2-yl)sulfanyl-N-[(3S)-1,1-dioxothiolan-3-yl]-N-ethylacetamide has a molecular weight of 471.60 g/mol, XLogP of 2.57, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-benzyl-4-oxoquinazolin-2-yl)sulfanyl-N-[(3S)-1,1-dioxothiolan-3-yl]-N-ethylacetamide is sourced from PubChem (CID 41166002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).