N-(2-chloro-4-fluorophenyl)-2-[7-chloro-4-oxo-3-(oxolan-2-ylmethyl)quinazolin-2-yl]sulfanylacetamide

C21H18Cl2FN3O3S — CID 16511230

IUPACN-(2-chloro-4-fluorophenyl)-2-[7-chloro-4-oxo-3-(oxolan-2-ylmethyl)quinazolin-2-yl]sulfanylacetamide
SMILESO=C(CSc1nc2cc(Cl)ccc2c(=O)n1CC1CCCO1)Nc1ccc(F)cc1Cl
InChIInChI=1S/C21H18Cl2FN3O3S/c22-12-3-5-15-18(8-12)26-21(27(20(15)29)10-14-2-1-7-30-14)31-11-19(28)25-17-6-4-13(24)9-16(17)23/h3-6,8-9,14H,1-2,7,10-11H2,(H,25,28)
InChIKeyFVTZKYIALNODJT-UHFFFAOYSA-N
MW482.36 g/mol
LogP4.75
Rot. Bonds6

About N-(2-chloro-4-fluorophenyl)-2-[7-chloro-4-oxo-3-(oxolan-2-ylmethyl)quinazolin-2-yl]sulfanylacetamide

N-(2-chloro-4-fluorophenyl)-2-[7-chloro-4-oxo-3-(oxolan-2-ylmethyl)quinazolin-2-yl]sulfanylacetamide (PubChem CID 16511230) has the molecular formula C21H18Cl2FN3O3S and a molecular weight of 482.36 g/mol. Its IUPAC name is N-(2-chloro-4-fluorophenyl)-2-[7-chloro-4-oxo-3-(oxolan-2-ylmethyl)quinazolin-2-yl]sulfanylacetamide.

Molecular Properties

Compound NameN-(2-chloro-4-fluorophenyl)-2-[7-chloro-4-oxo-3-(oxolan-2-ylmethyl)quinazolin-2-yl]sulfanylacetamide
PubChem CID16511230
Molecular FormulaC21H18Cl2FN3O3S
Molecular Weight482.36 g/mol
Exact Mass481.04
IUPAC NameN-(2-chloro-4-fluorophenyl)-2-[7-chloro-4-oxo-3-(oxolan-2-ylmethyl)quinazolin-2-yl]sulfanylacetamide
SMILESO=C(CSc1nc2cc(Cl)ccc2c(=O)n1CC1CCCO1)Nc1ccc(F)cc1Cl
InChIInChI=1S/C21H18Cl2FN3O3S/c22-12-3-5-15-18(8-12)26-21(27(20(15)29)10-14-2-1-7-30-14)31-11-19(28)25-17-6-4-13(24)9-16(17)23/h3-6,8-9,14H,1-2,7,10-11H2,(H,25,28)
InChIKeyFVTZKYIALNODJT-UHFFFAOYSA-N
XLogP4.75
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.36
LogP ≤ 54.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[7-chloro-4-oxo-3-(oxolan-2-ylmethyl)quinazolin-2-yl]sulfanyl-N-phenylacetamide
CID 4828647
2-[7-chloro-4-oxo-3-[[(2S)-oxolan-2-yl]methyl]quinazolin-2-yl]sulfanyl-N-cyclopentylacetamide
CID 7739460
2-[7-chloro-4-oxo-3-[[(2R)-oxolan-2-yl]methyl]quinazolin-2-yl]sulfanyl-N-cyclooctylacetamide
CID 40960765
N-(2-chlorophenyl)-2-[4-oxo-3-[[(2S)-oxolan-2-yl]methyl]quinazolin-2-yl]sulfanylacetamide
CID 1071954
2-[7-chloro-4-oxo-3-[[(2R)-oxolan-2-yl]methyl]quinazolin-2-yl]sulfanyl-N-propan-2-ylacetamide
CID 7739363
methyl 2-[2-(2-chloroanilino)-2-oxoethyl]sulfanyl-4-oxo-3-[[(2R)-oxolan-2-yl]methyl]quinazoline-7-carboxylate
CID 40784451
2-[7-chloro-4-oxo-3-(oxolan-2-ylmethyl)quinazolin-2-yl]sulfanyl-N-(3-methylbutyl)acetamide
CID 4828340
7-chloro-3-[[(2R)-oxolan-2-yl]methyl]-2-[[(2R)-oxolan-2-yl]methylsulfanyl]quinazolin-4-one
CID 8601242
N-(5-chloro-2-methoxyphenyl)-2-[4-oxo-3-(oxolan-2-ylmethyl)quinazolin-2-yl]sulfanylacetamide
CID 3149143
N-(5-chloro-2-methoxyphenyl)-2-[4-oxo-3-[[(2S)-oxolan-2-yl]methyl]quinazolin-2-yl]sulfanylacetamide
CID 1155474
N-(4-chlorophenyl)-2-[4-oxo-3-[[(2S)-oxolan-2-yl]methyl]quinazolin-2-yl]sulfanylacetamide
CID 1155469
7-chloro-2-[2-(4-fluorophenoxy)ethylsulfanyl]-3-[[(2S)-oxolan-2-yl]methyl]quinazolin-4-one
CID 41296647

Frequently Asked Questions

What is the IUPAC name of N-(2-chloro-4-fluorophenyl)-2-[7-chloro-4-oxo-3-(oxolan-2-ylmethyl)quinazolin-2-yl]sulfanylacetamide?
The IUPAC name of N-(2-chloro-4-fluorophenyl)-2-[7-chloro-4-oxo-3-(oxolan-2-ylmethyl)quinazolin-2-yl]sulfanylacetamide (CID 16511230) is N-(2-chloro-4-fluorophenyl)-2-[7-chloro-4-oxo-3-(oxolan-2-ylmethyl)quinazolin-2-yl]sulfanylacetamide.
What is the SMILES notation for N-(2-chloro-4-fluorophenyl)-2-[7-chloro-4-oxo-3-(oxolan-2-ylmethyl)quinazolin-2-yl]sulfanylacetamide?
The canonical SMILES for N-(2-chloro-4-fluorophenyl)-2-[7-chloro-4-oxo-3-(oxolan-2-ylmethyl)quinazolin-2-yl]sulfanylacetamide is O=C(CSc1nc2cc(Cl)ccc2c(=O)n1CC1CCCO1)Nc1ccc(F)cc1Cl.
What is the InChIKey of N-(2-chloro-4-fluorophenyl)-2-[7-chloro-4-oxo-3-(oxolan-2-ylmethyl)quinazolin-2-yl]sulfanylacetamide?
The InChIKey is FVTZKYIALNODJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18Cl2FN3O3S/c22-12-3-5-15-18(8-12)26-21(27(20(15)29)10-14-2-1-7-30-14)31-11-19(28)25-17-6-4-13(24)9-16(17)23/h3-6,8-9,14H,1-2,7,10-11H2,(H,25,28).
What are the key properties of N-(2-chloro-4-fluorophenyl)-2-[7-chloro-4-oxo-3-(oxolan-2-ylmethyl)quinazolin-2-yl]sulfanylacetamide?
N-(2-chloro-4-fluorophenyl)-2-[7-chloro-4-oxo-3-(oxolan-2-ylmethyl)quinazolin-2-yl]sulfanylacetamide has a molecular weight of 482.36 g/mol, XLogP of 4.75, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chloro-4-fluorophenyl)-2-[7-chloro-4-oxo-3-(oxolan-2-ylmethyl)quinazolin-2-yl]sulfanylacetamide is sourced from PubChem (CID 16511230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).