3-[6-chloro-3-(2,4-difluorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)propanamide

C21H15ClF2N4O3S — CID 112796267

IUPAC3-[6-chloro-3-(2,4-difluorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)propanamide
SMILESCc1cc(NC(=O)CCSc2nc3ccc(Cl)cc3c(=O)n2-c2ccc(F)cc2F)no1
InChIInChI=1S/C21H15ClF2N4O3S/c1-11-8-18(27-31-11)26-19(29)6-7-32-21-25-16-4-2-12(22)9-14(16)20(30)28(21)17-5-3-13(23)10-15(17)24/h2-5,8-10H,6-7H2,1H3,(H,26,27,29)
InChIKeyDRESKPUKVCHREF-UHFFFAOYSA-N
MW476.89 g/mol
LogP4.73
Rot. Bonds6

About 3-[6-chloro-3-(2,4-difluorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)propanamide

3-[6-chloro-3-(2,4-difluorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)propanamide (PubChem CID 112796267) has the molecular formula C21H15ClF2N4O3S and a molecular weight of 476.89 g/mol. Its IUPAC name is 3-[6-chloro-3-(2,4-difluorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)propanamide.

Molecular Properties

Compound Name3-[6-chloro-3-(2,4-difluorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)propanamide
PubChem CID112796267
Molecular FormulaC21H15ClF2N4O3S
Molecular Weight476.89 g/mol
Exact Mass476.05
IUPAC Name3-[6-chloro-3-(2,4-difluorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)propanamide
SMILESCc1cc(NC(=O)CCSc2nc3ccc(Cl)cc3c(=O)n2-c2ccc(F)cc2F)no1
InChIInChI=1S/C21H15ClF2N4O3S/c1-11-8-18(27-31-11)26-19(29)6-7-32-21-25-16-4-2-12(22)9-14(16)20(30)28(21)17-5-3-13(23)10-15(17)24/h2-5,8-10H,6-7H2,1H3,(H,26,27,29)
InChIKeyDRESKPUKVCHREF-UHFFFAOYSA-N
XLogP4.73
TPSA90.02 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.89
LogP ≤ 54.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

3-[3-(2,5-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)propanamide
CID 51481542
N-(4-chlorophenyl)-2-[3-(2,4-difluorophenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 4680018
6-chloro-3-(2,4-difluorophenyl)-2-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanylquinazolin-4-one
CID 41148502
3-[3-[6-chloro-3-(2,4-difluorophenyl)-4-oxoquinazolin-2-yl]sulfanylpropyl]imidazolidine-2,4-dione
CID 55996611
N-(5-methyl-1,2-oxazol-3-yl)-3-(4-oxo-3-propan-2-ylquinazolin-2-yl)sulfanylpropanamide
CID 51223118
2-[3-(2,4-difluorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(3,5-dimethylphenyl)acetamide
CID 16532181
2-[3-(3-chloro-2-methylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)acetamide
CID 16532634
3-[[5-(4-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(5-methyl-1,2-oxazol-3-yl)propanamide
CID 51222962
6-chloro-2-[(1-cyclopropyltetrazol-5-yl)methylsulfanyl]-3-(2,4-difluorophenyl)quinazolin-4-one
CID 25471555
N-(2,3-dichlorophenyl)-2-[3-(2,4-difluorophenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 3641559
2-[3-(2,4-difluorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[(2R)-3-methylbutan-2-yl]acetamide
CID 2652421
2-[3-(2,4-difluorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[(4-methoxyphenyl)methyl]acetamide
CID 2352794

Frequently Asked Questions

What is the IUPAC name of 3-[6-chloro-3-(2,4-difluorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)propanamide?
The IUPAC name of 3-[6-chloro-3-(2,4-difluorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)propanamide (CID 112796267) is 3-[6-chloro-3-(2,4-difluorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)propanamide.
What is the SMILES notation for 3-[6-chloro-3-(2,4-difluorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)propanamide?
The canonical SMILES for 3-[6-chloro-3-(2,4-difluorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)propanamide is Cc1cc(NC(=O)CCSc2nc3ccc(Cl)cc3c(=O)n2-c2ccc(F)cc2F)no1.
What is the InChIKey of 3-[6-chloro-3-(2,4-difluorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)propanamide?
The InChIKey is DRESKPUKVCHREF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15ClF2N4O3S/c1-11-8-18(27-31-11)26-19(29)6-7-32-21-25-16-4-2-12(22)9-14(16)20(30)28(21)17-5-3-13(23)10-15(17)24/h2-5,8-10H,6-7H2,1H3,(H,26,27,29).
What are the key properties of 3-[6-chloro-3-(2,4-difluorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)propanamide?
3-[6-chloro-3-(2,4-difluorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)propanamide has a molecular weight of 476.89 g/mol, XLogP of 4.73, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-chloro-3-(2,4-difluorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)propanamide is sourced from PubChem (CID 112796267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).