2-[3-(2,4-difluorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(1,1-dioxothiolan-3-yl)-N-methylacetamide

C21H19F2N3O4S2 — CID 4288097

IUPAC2-[3-(2,4-difluorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(1,1-dioxothiolan-3-yl)-N-methylacetamide
SMILESCN(C(=O)CSc1nc2ccccc2c(=O)n1-c1ccc(F)cc1F)C1CCS(=O)(=O)C1
InChIInChI=1S/C21H19F2N3O4S2/c1-25(14-8-9-32(29,30)12-14)19(27)11-31-21-24-17-5-3-2-4-15(17)20(28)26(21)18-7-6-13(22)10-16(18)23/h2-7,10,14H,8-9,11-12H2,1H3
InChIKeyMPLSRUDNKMGRCG-UHFFFAOYSA-N
MW479.53 g/mol
LogP2.40
Rot. Bonds5

About 2-[3-(2,4-difluorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(1,1-dioxothiolan-3-yl)-N-methylacetamide

2-[3-(2,4-difluorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(1,1-dioxothiolan-3-yl)-N-methylacetamide (PubChem CID 4288097) has the molecular formula C21H19F2N3O4S2 and a molecular weight of 479.53 g/mol. Its IUPAC name is 2-[3-(2,4-difluorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(1,1-dioxothiolan-3-yl)-N-methylacetamide.

Molecular Properties

Compound Name2-[3-(2,4-difluorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(1,1-dioxothiolan-3-yl)-N-methylacetamide
PubChem CID4288097
Molecular FormulaC21H19F2N3O4S2
Molecular Weight479.53 g/mol
Exact Mass479.08
IUPAC Name2-[3-(2,4-difluorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(1,1-dioxothiolan-3-yl)-N-methylacetamide
SMILESCN(C(=O)CSc1nc2ccccc2c(=O)n1-c1ccc(F)cc1F)C1CCS(=O)(=O)C1
InChIInChI=1S/C21H19F2N3O4S2/c1-25(14-8-9-32(29,30)12-14)19(27)11-31-21-24-17-5-3-2-4-15(17)20(28)26(21)18-7-6-13(22)10-16(18)23/h2-7,10,14H,8-9,11-12H2,1H3
InChIKeyMPLSRUDNKMGRCG-UHFFFAOYSA-N
XLogP2.40
TPSA89.34 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.53
LogP ≤ 52.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

N-(1,1-dioxothiolan-3-yl)-N-methyl-2-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 4838569
2-(7-chloro-4-oxo-3-phenylquinazolin-2-yl)sulfanyl-N-[(3R)-1,1-dioxothiolan-3-yl]-N-methylacetamide
CID 2491196
N-benzyl-2-[3-(2,4-difluorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-methylacetamide
CID 2586169
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-[3-(2,4-difluorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[(1R)-1-(4-fluorophenyl)ethyl]-N-methylacetamide
CID 41326830
2-[3-(2,4-difluorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-phenyl-N-propan-2-ylacetamide
CID 16532167
2-[2-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoethyl]sulfanyl-3-(2-fluorophenyl)-4-oxoquinazoline-7-carboxylic acid
CID 5023122
3-(2,4-difluorophenyl)-2-(3,3-dimethyl-2-oxobutyl)sulfanylquinazolin-4-one
CID 2365295
N-[(3R)-1,1-dioxothiolan-3-yl]-2-[3-(2-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 41152972
3-(2,4-difluorophenyl)-2-[2-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl]sulfanylquinazolin-4-one
CID 41124096

Frequently Asked Questions

What is the IUPAC name of 2-[3-(2,4-difluorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(1,1-dioxothiolan-3-yl)-N-methylacetamide?
The IUPAC name of 2-[3-(2,4-difluorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(1,1-dioxothiolan-3-yl)-N-methylacetamide (CID 4288097) is 2-[3-(2,4-difluorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(1,1-dioxothiolan-3-yl)-N-methylacetamide.
What is the SMILES notation for 2-[3-(2,4-difluorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(1,1-dioxothiolan-3-yl)-N-methylacetamide?
The canonical SMILES for 2-[3-(2,4-difluorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(1,1-dioxothiolan-3-yl)-N-methylacetamide is CN(C(=O)CSc1nc2ccccc2c(=O)n1-c1ccc(F)cc1F)C1CCS(=O)(=O)C1.
What is the InChIKey of 2-[3-(2,4-difluorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(1,1-dioxothiolan-3-yl)-N-methylacetamide?
The InChIKey is MPLSRUDNKMGRCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19F2N3O4S2/c1-25(14-8-9-32(29,30)12-14)19(27)11-31-21-24-17-5-3-2-4-15(17)20(28)26(21)18-7-6-13(22)10-16(18)23/h2-7,10,14H,8-9,11-12H2,1H3.
What are the key properties of 2-[3-(2,4-difluorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(1,1-dioxothiolan-3-yl)-N-methylacetamide?
2-[3-(2,4-difluorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(1,1-dioxothiolan-3-yl)-N-methylacetamide has a molecular weight of 479.53 g/mol, XLogP of 2.40, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(2,4-difluorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(1,1-dioxothiolan-3-yl)-N-methylacetamide is sourced from PubChem (CID 4288097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).