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

C22H22ClN3O3S — CID 4828396

IUPAC2-[7-chloro-4-oxo-3-(oxolan-2-ylmethyl)quinazolin-2-yl]sulfanyl-N-methyl-N-phenylacetamide
SMILESCN(C(=O)CSc1nc2cc(Cl)ccc2c(=O)n1CC1CCCO1)c1ccccc1
InChIInChI=1S/C22H22ClN3O3S/c1-25(16-6-3-2-4-7-16)20(27)14-30-22-24-19-12-15(23)9-10-18(19)21(28)26(22)13-17-8-5-11-29-17/h2-4,6-7,9-10,12,17H,5,8,11,13-14H2,1H3
InChIKeySHWGNXXMTAHZFR-UHFFFAOYSA-N
MW443.96 g/mol
LogP3.98
Rot. Bonds6

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

2-[7-chloro-4-oxo-3-(oxolan-2-ylmethyl)quinazolin-2-yl]sulfanyl-N-methyl-N-phenylacetamide (PubChem CID 4828396) has the molecular formula C22H22ClN3O3S and a molecular weight of 443.96 g/mol. Its IUPAC name is 2-[7-chloro-4-oxo-3-(oxolan-2-ylmethyl)quinazolin-2-yl]sulfanyl-N-methyl-N-phenylacetamide.

Molecular Properties

Compound Name2-[7-chloro-4-oxo-3-(oxolan-2-ylmethyl)quinazolin-2-yl]sulfanyl-N-methyl-N-phenylacetamide
PubChem CID4828396
Molecular FormulaC22H22ClN3O3S
Molecular Weight443.96 g/mol
Exact Mass443.11
IUPAC Name2-[7-chloro-4-oxo-3-(oxolan-2-ylmethyl)quinazolin-2-yl]sulfanyl-N-methyl-N-phenylacetamide
SMILESCN(C(=O)CSc1nc2cc(Cl)ccc2c(=O)n1CC1CCCO1)c1ccccc1
InChIInChI=1S/C22H22ClN3O3S/c1-25(16-6-3-2-4-7-16)20(27)14-30-22-24-19-12-15(23)9-10-18(19)21(28)26(22)13-17-8-5-11-29-17/h2-4,6-7,9-10,12,17H,5,8,11,13-14H2,1H3
InChIKeySHWGNXXMTAHZFR-UHFFFAOYSA-N
XLogP3.98
TPSA64.43 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.96
LogP ≤ 53.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-[7-chloro-4-oxo-3-(oxolan-2-ylmethyl)quinazolin-2-yl]sulfanyl-N-methyl-N-[(2-methylphenyl)methyl]acetamide
CID 4828639
2-[7-chloro-4-oxo-3-(oxolan-2-ylmethyl)quinazolin-2-yl]sulfanyl-N-phenylacetamide
CID 4828647
N,N-dimethyl-2-[4-oxo-3-[[(2S)-oxolan-2-yl]methyl]quinazolin-2-yl]sulfanylacetamide
CID 7869023
2-[7-chloro-4-oxo-3-[[(2R)-oxolan-2-yl]methyl]quinazolin-2-yl]sulfanyl-N-propan-2-ylacetamide
CID 7739363
7-chloro-3-[[(2R)-oxolan-2-yl]methyl]-2-[[(2R)-oxolan-2-yl]methylsulfanyl]quinazolin-4-one
CID 8601242
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-cyclohexyl-N-methyl-2-[4-oxo-3-[[(2R)-oxolan-2-yl]methyl]quinazolin-2-yl]sulfanylacetamide
CID 7515514
2-[7-chloro-4-oxo-3-(oxolan-2-ylmethyl)quinazolin-2-yl]sulfanyl-N-(3-methylbutyl)acetamide
CID 4828340
7-chloro-2-[2-(2,3-dihydro-1H-inden-5-yl)-2-oxoethyl]sulfanyl-3-[[(2S)-oxolan-2-yl]methyl]quinazolin-4-one
CID 40960494
N-[(5-chlorothiophen-2-yl)methyl]-N-methyl-2-[4-oxo-3-[[(2R)-oxolan-2-yl]methyl]quinazolin-2-yl]sulfanylacetamide
CID 40918667
N-(4-chlorophenyl)-2-[4-oxo-3-[[(2S)-oxolan-2-yl]methyl]quinazolin-2-yl]sulfanylacetamide
CID 1155469

Frequently Asked Questions

What is the IUPAC name of 2-[7-chloro-4-oxo-3-(oxolan-2-ylmethyl)quinazolin-2-yl]sulfanyl-N-methyl-N-phenylacetamide?
The IUPAC name of 2-[7-chloro-4-oxo-3-(oxolan-2-ylmethyl)quinazolin-2-yl]sulfanyl-N-methyl-N-phenylacetamide (CID 4828396) is 2-[7-chloro-4-oxo-3-(oxolan-2-ylmethyl)quinazolin-2-yl]sulfanyl-N-methyl-N-phenylacetamide.
What is the SMILES notation for 2-[7-chloro-4-oxo-3-(oxolan-2-ylmethyl)quinazolin-2-yl]sulfanyl-N-methyl-N-phenylacetamide?
The canonical SMILES for 2-[7-chloro-4-oxo-3-(oxolan-2-ylmethyl)quinazolin-2-yl]sulfanyl-N-methyl-N-phenylacetamide is CN(C(=O)CSc1nc2cc(Cl)ccc2c(=O)n1CC1CCCO1)c1ccccc1.
What is the InChIKey of 2-[7-chloro-4-oxo-3-(oxolan-2-ylmethyl)quinazolin-2-yl]sulfanyl-N-methyl-N-phenylacetamide?
The InChIKey is SHWGNXXMTAHZFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClN3O3S/c1-25(16-6-3-2-4-7-16)20(27)14-30-22-24-19-12-15(23)9-10-18(19)21(28)26(22)13-17-8-5-11-29-17/h2-4,6-7,9-10,12,17H,5,8,11,13-14H2,1H3.
What are the key properties of 2-[7-chloro-4-oxo-3-(oxolan-2-ylmethyl)quinazolin-2-yl]sulfanyl-N-methyl-N-phenylacetamide?
2-[7-chloro-4-oxo-3-(oxolan-2-ylmethyl)quinazolin-2-yl]sulfanyl-N-methyl-N-phenylacetamide has a molecular weight of 443.96 g/mol, XLogP of 3.98, 6 rotatable bonds, 0 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-methyl-N-phenylacetamide is sourced from PubChem (CID 4828396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).