N-(2-chloro-4-methylphenyl)-2-[3-(3-hydroxypropyl)-4-oxoquinazolin-2-yl]sulfanylacetamide

C20H20ClN3O3S — CID 7954412

IUPACN-(2-chloro-4-methylphenyl)-2-[3-(3-hydroxypropyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
SMILESCc1ccc(NC(=O)CSc2nc3ccccc3c(=O)n2CCCO)c(Cl)c1
InChIInChI=1S/C20H20ClN3O3S/c1-13-7-8-17(15(21)11-13)22-18(26)12-28-20-23-16-6-3-2-5-14(16)19(27)24(20)9-4-10-25/h2-3,5-8,11,25H,4,9-10,12H2,1H3,(H,22,26)
InChIKeyAIZUBGSFJLTCEF-UHFFFAOYSA-N
MW417.92 g/mol
LogP3.47
Rot. Bonds7

About N-(2-chloro-4-methylphenyl)-2-[3-(3-hydroxypropyl)-4-oxoquinazolin-2-yl]sulfanylacetamide

N-(2-chloro-4-methylphenyl)-2-[3-(3-hydroxypropyl)-4-oxoquinazolin-2-yl]sulfanylacetamide (PubChem CID 7954412) has the molecular formula C20H20ClN3O3S and a molecular weight of 417.92 g/mol. Its IUPAC name is N-(2-chloro-4-methylphenyl)-2-[3-(3-hydroxypropyl)-4-oxoquinazolin-2-yl]sulfanylacetamide.

Molecular Properties

Compound NameN-(2-chloro-4-methylphenyl)-2-[3-(3-hydroxypropyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
PubChem CID7954412
Molecular FormulaC20H20ClN3O3S
Molecular Weight417.92 g/mol
Exact Mass417.09
IUPAC NameN-(2-chloro-4-methylphenyl)-2-[3-(3-hydroxypropyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
SMILESCc1ccc(NC(=O)CSc2nc3ccccc3c(=O)n2CCCO)c(Cl)c1
InChIInChI=1S/C20H20ClN3O3S/c1-13-7-8-17(15(21)11-13)22-18(26)12-28-20-23-16-6-3-2-5-14(16)19(27)24(20)9-4-10-25/h2-3,5-8,11,25H,4,9-10,12H2,1H3,(H,22,26)
InChIKeyAIZUBGSFJLTCEF-UHFFFAOYSA-N
XLogP3.47
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.92
LogP ≤ 53.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-(2-chloro-4-methylphenyl)-2-[3-(2-methoxyethyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 2610690
N-(5-chloro-2-methylphenyl)-2-[3-(3-hydroxypropyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 2575489
N-(2-acetylphenyl)-2-[3-(3-hydroxypropyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 40608287
2-[3-(3-hydroxypropyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(6-methyl-1,3-benzothiazol-2-yl)acetamide
CID 24523623
N-(2-chloro-4-methylphenyl)-2-[3-(5-methyl-2-pyridinyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 112784018
2-[3-[3-(dimethylamino)propyl]-4-oxoquinazolin-2-yl]sulfanyl-N-(2,4-dimethylphenyl)acetamide
CID 7582889
N-(2-chloro-4-methylphenyl)-2-[3-(4-methyl-2-pyridinyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 112783686
N-(2-bromo-4-methylphenyl)-2-(4-oxo-3-propylquinazolin-2-yl)sulfanylacetamide
CID 29154593
N-(2-chlorophenyl)-2-[3-(3-ethoxypropyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 3149128
2-(3-butyl-4-oxoquinazolin-2-yl)sulfanyl-N-(4-methylphenyl)acetamide
CID 7454990
N-(2,5-dimethylphenyl)-2-(3-ethyl-4-oxoquinazolin-2-yl)sulfanylacetamide
CID 1162800
N-(2-chlorophenyl)-2-[3-(2,5-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 1432211

Frequently Asked Questions

What is the IUPAC name of N-(2-chloro-4-methylphenyl)-2-[3-(3-hydroxypropyl)-4-oxoquinazolin-2-yl]sulfanylacetamide?
The IUPAC name of N-(2-chloro-4-methylphenyl)-2-[3-(3-hydroxypropyl)-4-oxoquinazolin-2-yl]sulfanylacetamide (CID 7954412) is N-(2-chloro-4-methylphenyl)-2-[3-(3-hydroxypropyl)-4-oxoquinazolin-2-yl]sulfanylacetamide.
What is the SMILES notation for N-(2-chloro-4-methylphenyl)-2-[3-(3-hydroxypropyl)-4-oxoquinazolin-2-yl]sulfanylacetamide?
The canonical SMILES for N-(2-chloro-4-methylphenyl)-2-[3-(3-hydroxypropyl)-4-oxoquinazolin-2-yl]sulfanylacetamide is Cc1ccc(NC(=O)CSc2nc3ccccc3c(=O)n2CCCO)c(Cl)c1.
What is the InChIKey of N-(2-chloro-4-methylphenyl)-2-[3-(3-hydroxypropyl)-4-oxoquinazolin-2-yl]sulfanylacetamide?
The InChIKey is AIZUBGSFJLTCEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClN3O3S/c1-13-7-8-17(15(21)11-13)22-18(26)12-28-20-23-16-6-3-2-5-14(16)19(27)24(20)9-4-10-25/h2-3,5-8,11,25H,4,9-10,12H2,1H3,(H,22,26).
What are the key properties of N-(2-chloro-4-methylphenyl)-2-[3-(3-hydroxypropyl)-4-oxoquinazolin-2-yl]sulfanylacetamide?
N-(2-chloro-4-methylphenyl)-2-[3-(3-hydroxypropyl)-4-oxoquinazolin-2-yl]sulfanylacetamide has a molecular weight of 417.92 g/mol, XLogP of 3.47, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chloro-4-methylphenyl)-2-[3-(3-hydroxypropyl)-4-oxoquinazolin-2-yl]sulfanylacetamide is sourced from PubChem (CID 7954412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).