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

C21H20ClN3O3S — CID 4828647

IUPAC2-[7-chloro-4-oxo-3-(oxolan-2-ylmethyl)quinazolin-2-yl]sulfanyl-N-phenylacetamide
SMILESO=C(CSc1nc2cc(Cl)ccc2c(=O)n1CC1CCCO1)Nc1ccccc1
InChIInChI=1S/C21H20ClN3O3S/c22-14-8-9-17-18(11-14)24-21(25(20(17)27)12-16-7-4-10-28-16)29-13-19(26)23-15-5-2-1-3-6-15/h1-3,5-6,8-9,11,16H,4,7,10,12-13H2,(H,23,26)
InChIKeyGLAWEIRXBYIENI-UHFFFAOYSA-N
MW429.93 g/mol
LogP3.96
Rot. Bonds6

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

2-[7-chloro-4-oxo-3-(oxolan-2-ylmethyl)quinazolin-2-yl]sulfanyl-N-phenylacetamide (PubChem CID 4828647) has the molecular formula C21H20ClN3O3S and a molecular weight of 429.93 g/mol. Its IUPAC name is 2-[7-chloro-4-oxo-3-(oxolan-2-ylmethyl)quinazolin-2-yl]sulfanyl-N-phenylacetamide.

Molecular Properties

Compound Name2-[7-chloro-4-oxo-3-(oxolan-2-ylmethyl)quinazolin-2-yl]sulfanyl-N-phenylacetamide
PubChem CID4828647
Molecular FormulaC21H20ClN3O3S
Molecular Weight429.93 g/mol
Exact Mass429.09
IUPAC Name2-[7-chloro-4-oxo-3-(oxolan-2-ylmethyl)quinazolin-2-yl]sulfanyl-N-phenylacetamide
SMILESO=C(CSc1nc2cc(Cl)ccc2c(=O)n1CC1CCCO1)Nc1ccccc1
InChIInChI=1S/C21H20ClN3O3S/c22-14-8-9-17-18(11-14)24-21(25(20(17)27)12-16-7-4-10-28-16)29-13-19(26)23-15-5-2-1-3-6-15/h1-3,5-6,8-9,11,16H,4,7,10,12-13H2,(H,23,26)
InChIKeyGLAWEIRXBYIENI-UHFFFAOYSA-N
XLogP3.96
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.93
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-(4-chlorophenyl)-2-[4-oxo-3-[[(2S)-oxolan-2-yl]methyl]quinazolin-2-yl]sulfanylacetamide
CID 1155469
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
2-[7-chloro-4-oxo-3-[[(2R)-oxolan-2-yl]methyl]quinazolin-2-yl]sulfanyl-N-propan-2-ylacetamide
CID 7739363
N-(3,5-dimethylphenyl)-2-[4-oxo-3-[[(2R)-oxolan-2-yl]methyl]quinazolin-2-yl]sulfanylacetamide
CID 7515487
N-(3,5-dimethylphenyl)-2-[4-oxo-3-(oxolan-2-ylmethyl)quinazolin-2-yl]sulfanylacetamide
CID 4020756
N-(2-chloro-4-fluorophenyl)-2-[7-chloro-4-oxo-3-(oxolan-2-ylmethyl)quinazolin-2-yl]sulfanylacetamide
CID 16511230
N-(2-chlorophenyl)-2-[4-oxo-3-[[(2S)-oxolan-2-yl]methyl]quinazolin-2-yl]sulfanylacetamide
CID 1071954
2-[7-chloro-4-oxo-3-(oxolan-2-ylmethyl)quinazolin-2-yl]sulfanyl-N-methyl-N-phenylacetamide
CID 4828396
2-[7-chloro-4-oxo-3-(oxolan-2-ylmethyl)quinazolin-2-yl]sulfanyl-N-(3-methylbutyl)acetamide
CID 4828340
N-(5-chloro-2-methoxyphenyl)-2-[4-oxo-3-[[(2S)-oxolan-2-yl]methyl]quinazolin-2-yl]sulfanylacetamide
CID 1155474
N-(5-chloro-2-methoxyphenyl)-2-[4-oxo-3-(oxolan-2-ylmethyl)quinazolin-2-yl]sulfanylacetamide
CID 3149143

Frequently Asked Questions

What is the IUPAC name of 2-[7-chloro-4-oxo-3-(oxolan-2-ylmethyl)quinazolin-2-yl]sulfanyl-N-phenylacetamide?
The IUPAC name of 2-[7-chloro-4-oxo-3-(oxolan-2-ylmethyl)quinazolin-2-yl]sulfanyl-N-phenylacetamide (CID 4828647) is 2-[7-chloro-4-oxo-3-(oxolan-2-ylmethyl)quinazolin-2-yl]sulfanyl-N-phenylacetamide.
What is the SMILES notation for 2-[7-chloro-4-oxo-3-(oxolan-2-ylmethyl)quinazolin-2-yl]sulfanyl-N-phenylacetamide?
The canonical SMILES for 2-[7-chloro-4-oxo-3-(oxolan-2-ylmethyl)quinazolin-2-yl]sulfanyl-N-phenylacetamide is O=C(CSc1nc2cc(Cl)ccc2c(=O)n1CC1CCCO1)Nc1ccccc1.
What is the InChIKey of 2-[7-chloro-4-oxo-3-(oxolan-2-ylmethyl)quinazolin-2-yl]sulfanyl-N-phenylacetamide?
The InChIKey is GLAWEIRXBYIENI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClN3O3S/c22-14-8-9-17-18(11-14)24-21(25(20(17)27)12-16-7-4-10-28-16)29-13-19(26)23-15-5-2-1-3-6-15/h1-3,5-6,8-9,11,16H,4,7,10,12-13H2,(H,23,26).
What are the key properties of 2-[7-chloro-4-oxo-3-(oxolan-2-ylmethyl)quinazolin-2-yl]sulfanyl-N-phenylacetamide?
2-[7-chloro-4-oxo-3-(oxolan-2-ylmethyl)quinazolin-2-yl]sulfanyl-N-phenylacetamide has a molecular weight of 429.93 g/mol, XLogP of 3.96, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[7-chloro-4-oxo-3-(oxolan-2-ylmethyl)quinazolin-2-yl]sulfanyl-N-phenylacetamide is sourced from PubChem (CID 4828647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).