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

C23H22FN3O6S2 — CID 5023122

IUPAC2-[2-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoethyl]sulfanyl-3-(2-fluorophenyl)-4-oxoquinazoline-7-carboxylic acid
SMILESCCN(C(=O)CSc1nc2cc(C(=O)O)ccc2c(=O)n1-c1ccccc1F)C1CCS(=O)(=O)C1
InChIInChI=1S/C23H22FN3O6S2/c1-2-26(15-9-10-35(32,33)13-15)20(28)12-34-23-25-18-11-14(22(30)31)7-8-16(18)21(29)27(23)19-6-4-3-5-17(19)24/h3-8,11,15H,2,9-10,12-13H2,1H3,(H,30,31)
InChIKeyQMEGPHSCVJXNRD-UHFFFAOYSA-N
MW519.58 g/mol
LogP2.35
Rot. Bonds7

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

2-[2-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoethyl]sulfanyl-3-(2-fluorophenyl)-4-oxoquinazoline-7-carboxylic acid (PubChem CID 5023122) has the molecular formula C23H22FN3O6S2 and a molecular weight of 519.58 g/mol. Its IUPAC name is 2-[2-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoethyl]sulfanyl-3-(2-fluorophenyl)-4-oxoquinazoline-7-carboxylic acid.

Molecular Properties

Compound Name2-[2-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoethyl]sulfanyl-3-(2-fluorophenyl)-4-oxoquinazoline-7-carboxylic acid
PubChem CID5023122
Molecular FormulaC23H22FN3O6S2
Molecular Weight519.58 g/mol
Exact Mass519.09
IUPAC Name2-[2-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoethyl]sulfanyl-3-(2-fluorophenyl)-4-oxoquinazoline-7-carboxylic acid
SMILESCCN(C(=O)CSc1nc2cc(C(=O)O)ccc2c(=O)n1-c1ccccc1F)C1CCS(=O)(=O)C1
InChIInChI=1S/C23H22FN3O6S2/c1-2-26(15-9-10-35(32,33)13-15)20(28)12-34-23-25-18-11-14(22(30)31)7-8-16(18)21(29)27(23)19-6-4-3-5-17(19)24/h3-8,11,15H,2,9-10,12-13H2,1H3,(H,30,31)
InChIKeyQMEGPHSCVJXNRD-UHFFFAOYSA-N
XLogP2.35
TPSA126.64 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.58
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

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Related Compounds

2-[2-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoethyl]sulfanyl-4-oxo-3-prop-2-enylquinazoline-7-carboxylic acid
CID 4851594
2-[3-(2,4-difluorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(1,1-dioxothiolan-3-yl)-N-methylacetamide
CID 4288097
N-[(3S)-1,1-dioxothiolan-3-yl]-N-ethyl-2-(4-oxo-3-propylquinazolin-2-yl)sulfanylacetamide
CID 9329765
2-(3-benzyl-4-oxoquinazolin-2-yl)sulfanyl-N-[(3S)-1,1-dioxothiolan-3-yl]-N-ethylacetamide
CID 41166002
2-(7-chloro-4-oxo-3-phenylquinazolin-2-yl)sulfanyl-N-[(3R)-1,1-dioxothiolan-3-yl]-N-methylacetamide
CID 2491196
N-[(3R)-1,1-dioxothiolan-3-yl]-2-[3-(2-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 41152972
2-[3-(3,4-dimethoxyphenyl)-6-hydroxy-4-oxoquinazolin-2-yl]sulfanyl-N-(1,1-dioxothiolan-3-yl)-N-ethylacetamide
CID 4619079
N-[(2S)-butan-2-yl]-N-[(3S)-1,1-dioxothiolan-3-yl]-2-(4-oxo-3-phenylquinazolin-2-yl)sulfanylacetamide
CID 41000766
2-[[4-amino-5-[(2-fluorophenyl)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-[(3R)-1,1-dioxothiolan-3-yl]-N-ethylacetamide
CID 2479010
2-[[4-benzyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1,1-dioxothiolan-3-yl)-N-ethylacetamide
CID 4003906
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-ethyl-2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 6601522

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoethyl]sulfanyl-3-(2-fluorophenyl)-4-oxoquinazoline-7-carboxylic acid?
The IUPAC name of 2-[2-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoethyl]sulfanyl-3-(2-fluorophenyl)-4-oxoquinazoline-7-carboxylic acid (CID 5023122) is 2-[2-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoethyl]sulfanyl-3-(2-fluorophenyl)-4-oxoquinazoline-7-carboxylic acid.
What is the SMILES notation for 2-[2-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoethyl]sulfanyl-3-(2-fluorophenyl)-4-oxoquinazoline-7-carboxylic acid?
The canonical SMILES for 2-[2-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoethyl]sulfanyl-3-(2-fluorophenyl)-4-oxoquinazoline-7-carboxylic acid is CCN(C(=O)CSc1nc2cc(C(=O)O)ccc2c(=O)n1-c1ccccc1F)C1CCS(=O)(=O)C1.
What is the InChIKey of 2-[2-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoethyl]sulfanyl-3-(2-fluorophenyl)-4-oxoquinazoline-7-carboxylic acid?
The InChIKey is QMEGPHSCVJXNRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22FN3O6S2/c1-2-26(15-9-10-35(32,33)13-15)20(28)12-34-23-25-18-11-14(22(30)31)7-8-16(18)21(29)27(23)19-6-4-3-5-17(19)24/h3-8,11,15H,2,9-10,12-13H2,1H3,(H,30,31).
What are the key properties of 2-[2-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoethyl]sulfanyl-3-(2-fluorophenyl)-4-oxoquinazoline-7-carboxylic acid?
2-[2-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoethyl]sulfanyl-3-(2-fluorophenyl)-4-oxoquinazoline-7-carboxylic acid has a molecular weight of 519.58 g/mol, XLogP of 2.35, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoethyl]sulfanyl-3-(2-fluorophenyl)-4-oxoquinazoline-7-carboxylic acid is sourced from PubChem (CID 5023122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).