2-[3-(4-chlorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-pentan-2-ylacetamide

C21H22ClN3O2S — CID 5009022

IUPAC2-[3-(4-chlorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-pentan-2-ylacetamide
SMILESCCCC(C)NC(=O)CSc1nc2ccccc2c(=O)n1-c1ccc(Cl)cc1
InChIInChI=1S/C21H22ClN3O2S/c1-3-6-14(2)23-19(26)13-28-21-24-18-8-5-4-7-17(18)20(27)25(21)16-11-9-15(22)10-12-16/h4-5,7-12,14H,3,6,13H2,1-2H3,(H,23,26)
InChIKeyMABNCHGTOULFIW-UHFFFAOYSA-N
MW415.95 g/mol
LogP4.44
Rot. Bonds7

About 2-[3-(4-chlorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-pentan-2-ylacetamide

2-[3-(4-chlorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-pentan-2-ylacetamide (PubChem CID 5009022) has the molecular formula C21H22ClN3O2S and a molecular weight of 415.95 g/mol. Its IUPAC name is 2-[3-(4-chlorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-pentan-2-ylacetamide.

Molecular Properties

Compound Name2-[3-(4-chlorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-pentan-2-ylacetamide
PubChem CID5009022
Molecular FormulaC21H22ClN3O2S
Molecular Weight415.95 g/mol
Exact Mass415.11
IUPAC Name2-[3-(4-chlorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-pentan-2-ylacetamide
SMILESCCCC(C)NC(=O)CSc1nc2ccccc2c(=O)n1-c1ccc(Cl)cc1
InChIInChI=1S/C21H22ClN3O2S/c1-3-6-14(2)23-19(26)13-28-21-24-18-8-5-4-7-17(18)20(27)25(21)16-11-9-15(22)10-12-16/h4-5,7-12,14H,3,6,13H2,1-2H3,(H,23,26)
InChIKeyMABNCHGTOULFIW-UHFFFAOYSA-N
XLogP4.44
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.95
LogP ≤ 54.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-(4-oxo-3-phenylquinazolin-2-yl)sulfanyl-N-pentan-2-ylacetamide
CID 3376172
2-[3-(4-cyanophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-pentan-2-ylacetamide
CID 16576594
2-[3-(3,4-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[(2R)-pentan-2-yl]acetamide
CID 2693503
2-[3-(4-chlorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(propan-2-ylcarbamoyl)acetamide
CID 3621566
N-butan-2-yl-2-[3-(3-chloro-4-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 3511222
N-(4-chlorophenyl)-2-[4-oxo-3-(4-propan-2-ylphenyl)quinazolin-2-yl]sulfanylacetamide
CID 23938230
2-(3-benzyl-4-oxoquinazolin-2-yl)sulfanyl-N-[(2S)-pentan-2-yl]acetamide
CID 2608241
2-[4-oxo-3-[(1S)-1-phenylethyl]quinazolin-2-yl]sulfanyl-N-[(2R)-pentan-2-yl]acetamide
CID 7500822
N-[(2S)-butan-2-yl]-2-[3-(2-chlorophenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 2696305
2-[3-(4-chlorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-cyclopropylacetamide
CID 2595053
2-[3-(4-chlorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[(E)-1-(4-hydroxyphenyl)propylideneamino]acetamide
CID 135628104
N-(4-chloro-2-fluorophenyl)-2-[3-(4-chlorophenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 3951706

Frequently Asked Questions

What is the IUPAC name of 2-[3-(4-chlorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-pentan-2-ylacetamide?
The IUPAC name of 2-[3-(4-chlorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-pentan-2-ylacetamide (CID 5009022) is 2-[3-(4-chlorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-pentan-2-ylacetamide.
What is the SMILES notation for 2-[3-(4-chlorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-pentan-2-ylacetamide?
The canonical SMILES for 2-[3-(4-chlorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-pentan-2-ylacetamide is CCCC(C)NC(=O)CSc1nc2ccccc2c(=O)n1-c1ccc(Cl)cc1.
What is the InChIKey of 2-[3-(4-chlorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-pentan-2-ylacetamide?
The InChIKey is MABNCHGTOULFIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClN3O2S/c1-3-6-14(2)23-19(26)13-28-21-24-18-8-5-4-7-17(18)20(27)25(21)16-11-9-15(22)10-12-16/h4-5,7-12,14H,3,6,13H2,1-2H3,(H,23,26).
What are the key properties of 2-[3-(4-chlorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-pentan-2-ylacetamide?
2-[3-(4-chlorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-pentan-2-ylacetamide has a molecular weight of 415.95 g/mol, XLogP of 4.44, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(4-chlorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-pentan-2-ylacetamide is sourced from PubChem (CID 5009022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).