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

C23H23N3O6S2 — CID 3957771

IUPAC3-benzyl-2-[2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl]sulfanyl-4-oxoquinazoline-7-carboxylic acid
SMILESCN(C(=O)CSc1nc2cc(C(=O)O)ccc2c(=O)n1Cc1ccccc1)C1CCS(=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)
InChIKeyMOEMXNKAEZTARL-UHFFFAOYSA-N
MW501.59 g/mol
LogP1.88
Rot. Bonds7

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

3-benzyl-2-[2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl]sulfanyl-4-oxoquinazoline-7-carboxylic acid (PubChem CID 3957771) has the molecular formula C23H23N3O6S2 and a molecular weight of 501.59 g/mol. Its IUPAC name is 3-benzyl-2-[2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl]sulfanyl-4-oxoquinazoline-7-carboxylic acid.

Molecular Properties

Compound Name3-benzyl-2-[2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl]sulfanyl-4-oxoquinazoline-7-carboxylic acid
PubChem CID3957771
Molecular FormulaC23H23N3O6S2
Molecular Weight501.59 g/mol
Exact Mass501.10
IUPAC Name3-benzyl-2-[2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl]sulfanyl-4-oxoquinazoline-7-carboxylic acid
SMILESCN(C(=O)CSc1nc2cc(C(=O)O)ccc2c(=O)n1Cc1ccccc1)C1CCS(=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)
InChIKeyMOEMXNKAEZTARL-UHFFFAOYSA-N
XLogP1.88
TPSA126.64 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.59
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

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Frequently Asked Questions

What is the IUPAC name of 3-benzyl-2-[2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl]sulfanyl-4-oxoquinazoline-7-carboxylic acid?
The IUPAC name of 3-benzyl-2-[2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl]sulfanyl-4-oxoquinazoline-7-carboxylic acid (CID 3957771) is 3-benzyl-2-[2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl]sulfanyl-4-oxoquinazoline-7-carboxylic acid.
What is the SMILES notation for 3-benzyl-2-[2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl]sulfanyl-4-oxoquinazoline-7-carboxylic acid?
The canonical SMILES for 3-benzyl-2-[2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl]sulfanyl-4-oxoquinazoline-7-carboxylic acid is CN(C(=O)CSc1nc2cc(C(=O)O)ccc2c(=O)n1Cc1ccccc1)C1CCS(=O)(=O)C1.
What is the InChIKey of 3-benzyl-2-[2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl]sulfanyl-4-oxoquinazoline-7-carboxylic acid?
The InChIKey is MOEMXNKAEZTARL-UHFFFAOYSA-N. 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).
What are the key properties of 3-benzyl-2-[2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl]sulfanyl-4-oxoquinazoline-7-carboxylic acid?
3-benzyl-2-[2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl]sulfanyl-4-oxoquinazoline-7-carboxylic acid has a molecular weight of 501.59 g/mol, XLogP of 1.88, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-2-[2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl]sulfanyl-4-oxoquinazoline-7-carboxylic acid is sourced from PubChem (CID 3957771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).