3-benzyl-2-[2-[[(3S)-1,1-dioxothiolan-3-yl]-methylamino]-2-oxoethyl]sulfanyl-4-oxoquinazoline-7-carboxylate

C23H22N3O6S2- — CID 6599757

IUPAC3-benzyl-2-[2-[[(3S)-1,1-dioxothiolan-3-yl]-methylamino]-2-oxoethyl]sulfanyl-4-oxoquinazoline-7-carboxylate
SMILESCN(C(=O)CSc1nc2cc(C(=O)[O-])ccc2c(=O)n1Cc1ccccc1)[C@H]1CCS(=O)(=O)C1
InChIInChI=1S/C23H23N3O6S2/c1-25(17-9-10-34(31,32)14-17)20(27)13-33-23-24-19-11-16(22(29)30)7-8-18(19)21(28)26(23)12-15-5-3-2-4-6-15/h2-8,11,17H,9-10,12-14H2,1H3,(H,29,30)/p-1/t17-/m0/s1
InChIKeyMOEMXNKAEZTARL-KRWDZBQOSA-M
MW500.58 g/mol
LogP0.55
Rot. Bonds7

About 3-benzyl-2-[2-[[(3S)-1,1-dioxothiolan-3-yl]-methylamino]-2-oxoethyl]sulfanyl-4-oxoquinazoline-7-carboxylate

3-benzyl-2-[2-[[(3S)-1,1-dioxothiolan-3-yl]-methylamino]-2-oxoethyl]sulfanyl-4-oxoquinazoline-7-carboxylate (PubChem CID 6599757) has the molecular formula C23H22N3O6S2- and a molecular weight of 500.58 g/mol. Its IUPAC name is 3-benzyl-2-[2-[[(3S)-1,1-dioxothiolan-3-yl]-methylamino]-2-oxoethyl]sulfanyl-4-oxoquinazoline-7-carboxylate.

Molecular Properties

Compound Name3-benzyl-2-[2-[[(3S)-1,1-dioxothiolan-3-yl]-methylamino]-2-oxoethyl]sulfanyl-4-oxoquinazoline-7-carboxylate
PubChem CID6599757
Molecular FormulaC23H22N3O6S2-
Molecular Weight500.58 g/mol
Exact Mass500.10
IUPAC Name3-benzyl-2-[2-[[(3S)-1,1-dioxothiolan-3-yl]-methylamino]-2-oxoethyl]sulfanyl-4-oxoquinazoline-7-carboxylate
SMILESCN(C(=O)CSc1nc2cc(C(=O)[O-])ccc2c(=O)n1Cc1ccccc1)[C@H]1CCS(=O)(=O)C1
InChIInChI=1S/C23H23N3O6S2/c1-25(17-9-10-34(31,32)14-17)20(27)13-33-23-24-19-11-16(22(29)30)7-8-18(19)21(28)26(23)12-15-5-3-2-4-6-15/h2-8,11,17H,9-10,12-14H2,1H3,(H,29,30)/p-1/t17-/m0/s1
InChIKeyMOEMXNKAEZTARL-KRWDZBQOSA-M
XLogP0.55
TPSA129.47 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.58
LogP ≤ 50.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze 3-benzyl-2-[2-[[(3S)-1,1-dioxothiolan-3-yl]-methylamino]-2-oxoethyl]sulfanyl-4-oxoquinazoline-7-carboxylate with MolForge

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Related Compounds

2-(3-benzyl-4-oxoquinazolin-2-yl)sulfanyl-N-[(3S)-1,1-dioxothiolan-3-yl]-N-ethylacetamide
CID 41166002
N-[(3S)-1,1-dioxothiolan-3-yl]-N-methyl-2-[3-(2-methylpropyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 7923577
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
2-(7-chloro-4-oxo-3-phenylquinazolin-2-yl)sulfanyl-N-[(3R)-1,1-dioxothiolan-3-yl]-N-methylacetamide
CID 2491196
2-[1-benzyl-5-(trifluoromethyl)benzimidazol-2-yl]sulfanyl-N-[(3R)-1,1-dioxothiolan-3-yl]-N-methylacetamide
CID 41166156
2-[6-bromo-3-(furan-2-ylmethyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[(3R)-1,1-dioxothiolan-3-yl]-N-methylacetamide
CID 2440274
2-(6-bromo-4-oxo-3-propylquinazolin-2-yl)sulfanyl-N-(1,1-dioxothiolan-3-yl)-N-methylacetamide
CID 42985121
2-[3-benzyl-5-(4-fluorophenyl)-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanyl-N-(1,1-dioxothiolan-3-yl)-N-methylacetamide
CID 3985186
N-(1,1-dioxothiolan-3-yl)-N-methyl-2-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 4838569
2-[[4-benzyl-5-(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(3R)-1,1-dioxothiolan-3-yl]-N-methylacetamide
CID 41183664
2-[3-(2,4-difluorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(1,1-dioxothiolan-3-yl)-N-methylacetamide
CID 4288097

Frequently Asked Questions

What is the IUPAC name of 3-benzyl-2-[2-[[(3S)-1,1-dioxothiolan-3-yl]-methylamino]-2-oxoethyl]sulfanyl-4-oxoquinazoline-7-carboxylate?
The IUPAC name of 3-benzyl-2-[2-[[(3S)-1,1-dioxothiolan-3-yl]-methylamino]-2-oxoethyl]sulfanyl-4-oxoquinazoline-7-carboxylate (CID 6599757) is 3-benzyl-2-[2-[[(3S)-1,1-dioxothiolan-3-yl]-methylamino]-2-oxoethyl]sulfanyl-4-oxoquinazoline-7-carboxylate.
What is the SMILES notation for 3-benzyl-2-[2-[[(3S)-1,1-dioxothiolan-3-yl]-methylamino]-2-oxoethyl]sulfanyl-4-oxoquinazoline-7-carboxylate?
The canonical SMILES for 3-benzyl-2-[2-[[(3S)-1,1-dioxothiolan-3-yl]-methylamino]-2-oxoethyl]sulfanyl-4-oxoquinazoline-7-carboxylate is CN(C(=O)CSc1nc2cc(C(=O)[O-])ccc2c(=O)n1Cc1ccccc1)[C@H]1CCS(=O)(=O)C1.
What is the InChIKey of 3-benzyl-2-[2-[[(3S)-1,1-dioxothiolan-3-yl]-methylamino]-2-oxoethyl]sulfanyl-4-oxoquinazoline-7-carboxylate?
The InChIKey is MOEMXNKAEZTARL-KRWDZBQOSA-M. The full InChI is InChI=1S/C23H23N3O6S2/c1-25(17-9-10-34(31,32)14-17)20(27)13-33-23-24-19-11-16(22(29)30)7-8-18(19)21(28)26(23)12-15-5-3-2-4-6-15/h2-8,11,17H,9-10,12-14H2,1H3,(H,29,30)/p-1/t17-/m0/s1.
What are the key properties of 3-benzyl-2-[2-[[(3S)-1,1-dioxothiolan-3-yl]-methylamino]-2-oxoethyl]sulfanyl-4-oxoquinazoline-7-carboxylate?
3-benzyl-2-[2-[[(3S)-1,1-dioxothiolan-3-yl]-methylamino]-2-oxoethyl]sulfanyl-4-oxoquinazoline-7-carboxylate has a molecular weight of 500.58 g/mol, XLogP of 0.55, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-2-[2-[[(3S)-1,1-dioxothiolan-3-yl]-methylamino]-2-oxoethyl]sulfanyl-4-oxoquinazoline-7-carboxylate is sourced from PubChem (CID 6599757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).