N-[(3-chlorophenyl)methyl]-2-[3-(3,4-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide

C25H22ClN3O2S — CID 23825834

IUPACN-[(3-chlorophenyl)methyl]-2-[3-(3,4-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
SMILESCc1ccc(-n2c(SCC(=O)NCc3cccc(Cl)c3)nc3ccccc3c2=O)cc1C
InChIInChI=1S/C25H22ClN3O2S/c1-16-10-11-20(12-17(16)2)29-24(31)21-8-3-4-9-22(21)28-25(29)32-15-23(30)27-14-18-6-5-7-19(26)13-18/h3-13H,14-15H2,1-2H3,(H,27,30)
InChIKeyDGEYVAFCOUNXGY-UHFFFAOYSA-N
MW463.99 g/mol
LogP5.06
Rot. Bonds6

About N-[(3-chlorophenyl)methyl]-2-[3-(3,4-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide

N-[(3-chlorophenyl)methyl]-2-[3-(3,4-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide (PubChem CID 23825834) has the molecular formula C25H22ClN3O2S and a molecular weight of 463.99 g/mol. Its IUPAC name is N-[(3-chlorophenyl)methyl]-2-[3-(3,4-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide.

Molecular Properties

Compound NameN-[(3-chlorophenyl)methyl]-2-[3-(3,4-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
PubChem CID23825834
Molecular FormulaC25H22ClN3O2S
Molecular Weight463.99 g/mol
Exact Mass463.11
IUPAC NameN-[(3-chlorophenyl)methyl]-2-[3-(3,4-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
SMILESCc1ccc(-n2c(SCC(=O)NCc3cccc(Cl)c3)nc3ccccc3c2=O)cc1C
InChIInChI=1S/C25H22ClN3O2S/c1-16-10-11-20(12-17(16)2)29-24(31)21-8-3-4-9-22(21)28-25(29)32-15-23(30)27-14-18-6-5-7-19(26)13-18/h3-13H,14-15H2,1-2H3,(H,27,30)
InChIKeyDGEYVAFCOUNXGY-UHFFFAOYSA-N
XLogP5.06
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.99
LogP ≤ 55.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[3-(3-chlorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[(3-fluoro-4-methylphenyl)methyl]acetamide
CID 55465106
2-[3-(3-chlorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-propylacetamide
CID 7277003
2-[3-(3-chlorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-ethylacetamide
CID 16500228
2-[3-(3,4-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(2-methoxyethyl)acetamide
CID 2693493
2-[3-(3-chloro-4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[(2,4-dichlorophenyl)methyl]acetamide
CID 23854365
N-(3,5-dichloro-2-pyridinyl)-2-[3-(3,4-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 2428295
N-(2,6-diethylphenyl)-2-[3-(3,4-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 16532004
2-[3-(3-chlorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(2-cyanoethyl)acetamide
CID 4790609
2-[3-(3,4-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(3-methylphenyl)acetamide
CID 16531980
2-[3-(3-chlorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(pyridin-2-ylmethyl)acetamide
CID 42739971
2-[3-(3-chlorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide
CID 42734596
N'-[2-[3-(3,4-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetyl]benzohydrazide
CID 16531890

Frequently Asked Questions

What is the IUPAC name of N-[(3-chlorophenyl)methyl]-2-[3-(3,4-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide?
The IUPAC name of N-[(3-chlorophenyl)methyl]-2-[3-(3,4-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide (CID 23825834) is N-[(3-chlorophenyl)methyl]-2-[3-(3,4-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide.
What is the SMILES notation for N-[(3-chlorophenyl)methyl]-2-[3-(3,4-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide?
The canonical SMILES for N-[(3-chlorophenyl)methyl]-2-[3-(3,4-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide is Cc1ccc(-n2c(SCC(=O)NCc3cccc(Cl)c3)nc3ccccc3c2=O)cc1C.
What is the InChIKey of N-[(3-chlorophenyl)methyl]-2-[3-(3,4-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide?
The InChIKey is DGEYVAFCOUNXGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22ClN3O2S/c1-16-10-11-20(12-17(16)2)29-24(31)21-8-3-4-9-22(21)28-25(29)32-15-23(30)27-14-18-6-5-7-19(26)13-18/h3-13H,14-15H2,1-2H3,(H,27,30).
What are the key properties of N-[(3-chlorophenyl)methyl]-2-[3-(3,4-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide?
N-[(3-chlorophenyl)methyl]-2-[3-(3,4-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide has a molecular weight of 463.99 g/mol, XLogP of 5.06, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-chlorophenyl)methyl]-2-[3-(3,4-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide is sourced from PubChem (CID 23825834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).