N-benzhydryl-4-[3-(3-chlorophenyl)-4-oxoquinazolin-2-yl]sulfanylbutanamide

C31H26ClN3O2S — CID 42734646

IUPACN-benzhydryl-4-[3-(3-chlorophenyl)-4-oxoquinazolin-2-yl]sulfanylbutanamide
SMILESO=C(CCCSc1nc2ccccc2c(=O)n1-c1cccc(Cl)c1)NC(c1ccccc1)c1ccccc1
InChIInChI=1S/C31H26ClN3O2S/c32-24-15-9-16-25(21-24)35-30(37)26-17-7-8-18-27(26)33-31(35)38-20-10-19-28(36)34-29(22-11-3-1-4-12-22)23-13-5-2-6-14-23/h1-9,11-18,21,29H,10,19-20H2,(H,34,36)
InChIKeyXLRSSAIQHZSWCW-UHFFFAOYSA-N
MW540.09 g/mol
LogP6.82
Rot. Bonds9

About N-benzhydryl-4-[3-(3-chlorophenyl)-4-oxoquinazolin-2-yl]sulfanylbutanamide

N-benzhydryl-4-[3-(3-chlorophenyl)-4-oxoquinazolin-2-yl]sulfanylbutanamide (PubChem CID 42734646) has the molecular formula C31H26ClN3O2S and a molecular weight of 540.09 g/mol. Its IUPAC name is N-benzhydryl-4-[3-(3-chlorophenyl)-4-oxoquinazolin-2-yl]sulfanylbutanamide.

Molecular Properties

Compound NameN-benzhydryl-4-[3-(3-chlorophenyl)-4-oxoquinazolin-2-yl]sulfanylbutanamide
PubChem CID42734646
Molecular FormulaC31H26ClN3O2S
Molecular Weight540.09 g/mol
Exact Mass539.14
IUPAC NameN-benzhydryl-4-[3-(3-chlorophenyl)-4-oxoquinazolin-2-yl]sulfanylbutanamide
SMILESO=C(CCCSc1nc2ccccc2c(=O)n1-c1cccc(Cl)c1)NC(c1ccccc1)c1ccccc1
InChIInChI=1S/C31H26ClN3O2S/c32-24-15-9-16-25(21-24)35-30(37)26-17-7-8-18-27(26)33-31(35)38-20-10-19-28(36)34-29(22-11-3-1-4-12-22)23-13-5-2-6-14-23/h1-9,11-18,21,29H,10,19-20H2,(H,34,36)
InChIKeyXLRSSAIQHZSWCW-UHFFFAOYSA-N
XLogP6.82
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.09
LogP ≤ 56.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-butan-2-yl-4-[3-(3-chlorophenyl)-4-oxoquinazolin-2-yl]sulfanylbutanamide
CID 42734635
5-[3-(3-chlorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-propan-2-ylpentanamide
CID 42734609
4-[3-(3-chlorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(4-methylphenyl)butanamide
CID 42739980
N-benzhydryl-6-[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanylhexanamide
CID 42744042
4-[3-(3-chlorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(2-pyridin-2-ylethyl)butanamide
CID 42734658
N-(2-chlorophenyl)-2-[3-(3-chlorophenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 16500260
3-(3-chlorophenyl)-2-[4-(4-methylpiperidin-1-yl)-4-oxobutyl]sulfanylquinazolin-4-one
CID 42734653
2-[3-(3-chlorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-ethylacetamide
CID 16500228
N-(4-chloro-2-fluorophenyl)-2-[3-(3-chlorophenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 16500284
N-(2,6-dimethylphenyl)-4-[3-(3-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylbutanamide
CID 2542591
2-[3-(3-chlorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-propylacetamide
CID 7277003
2-[3-(3-chlorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N,N-dimethylacetamide
CID 2994802

Frequently Asked Questions

What is the IUPAC name of N-benzhydryl-4-[3-(3-chlorophenyl)-4-oxoquinazolin-2-yl]sulfanylbutanamide?
The IUPAC name of N-benzhydryl-4-[3-(3-chlorophenyl)-4-oxoquinazolin-2-yl]sulfanylbutanamide (CID 42734646) is N-benzhydryl-4-[3-(3-chlorophenyl)-4-oxoquinazolin-2-yl]sulfanylbutanamide.
What is the SMILES notation for N-benzhydryl-4-[3-(3-chlorophenyl)-4-oxoquinazolin-2-yl]sulfanylbutanamide?
The canonical SMILES for N-benzhydryl-4-[3-(3-chlorophenyl)-4-oxoquinazolin-2-yl]sulfanylbutanamide is O=C(CCCSc1nc2ccccc2c(=O)n1-c1cccc(Cl)c1)NC(c1ccccc1)c1ccccc1.
What is the InChIKey of N-benzhydryl-4-[3-(3-chlorophenyl)-4-oxoquinazolin-2-yl]sulfanylbutanamide?
The InChIKey is XLRSSAIQHZSWCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H26ClN3O2S/c32-24-15-9-16-25(21-24)35-30(37)26-17-7-8-18-27(26)33-31(35)38-20-10-19-28(36)34-29(22-11-3-1-4-12-22)23-13-5-2-6-14-23/h1-9,11-18,21,29H,10,19-20H2,(H,34,36).
What are the key properties of N-benzhydryl-4-[3-(3-chlorophenyl)-4-oxoquinazolin-2-yl]sulfanylbutanamide?
N-benzhydryl-4-[3-(3-chlorophenyl)-4-oxoquinazolin-2-yl]sulfanylbutanamide has a molecular weight of 540.09 g/mol, XLogP of 6.82, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzhydryl-4-[3-(3-chlorophenyl)-4-oxoquinazolin-2-yl]sulfanylbutanamide is sourced from PubChem (CID 42734646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).