N-[2-(2,4-dichlorophenyl)ethyl]-5-[3-(2,4-dichlorophenyl)-4-oxoquinazolin-2-yl]sulfanylpentanamide

C27H23Cl4N3O2S — CID 4265126

IUPACN-[2-(2,4-dichlorophenyl)ethyl]-5-[3-(2,4-dichlorophenyl)-4-oxoquinazolin-2-yl]sulfanylpentanamide
SMILESO=C(CCCCSc1nc2ccccc2c(=O)n1-c1ccc(Cl)cc1Cl)NCCc1ccc(Cl)cc1Cl
InChIInChI=1S/C27H23Cl4N3O2S/c28-18-9-8-17(21(30)15-18)12-13-32-25(35)7-3-4-14-37-27-33-23-6-2-1-5-20(23)26(36)34(27)24-11-10-19(29)16-22(24)31/h1-2,5-6,8-11,15-16H,3-4,7,12-14H2,(H,32,35)
InChIKeyRVBHNNGOGZEYED-UHFFFAOYSA-N
MW595.38 g/mol
LogP7.62
Rot. Bonds10

About N-[2-(2,4-dichlorophenyl)ethyl]-5-[3-(2,4-dichlorophenyl)-4-oxoquinazolin-2-yl]sulfanylpentanamide

N-[2-(2,4-dichlorophenyl)ethyl]-5-[3-(2,4-dichlorophenyl)-4-oxoquinazolin-2-yl]sulfanylpentanamide (PubChem CID 4265126) has the molecular formula C27H23Cl4N3O2S and a molecular weight of 595.38 g/mol. Its IUPAC name is N-[2-(2,4-dichlorophenyl)ethyl]-5-[3-(2,4-dichlorophenyl)-4-oxoquinazolin-2-yl]sulfanylpentanamide.

Molecular Properties

Compound NameN-[2-(2,4-dichlorophenyl)ethyl]-5-[3-(2,4-dichlorophenyl)-4-oxoquinazolin-2-yl]sulfanylpentanamide
PubChem CID4265126
Molecular FormulaC27H23Cl4N3O2S
Molecular Weight595.38 g/mol
Exact Mass593.03
IUPAC NameN-[2-(2,4-dichlorophenyl)ethyl]-5-[3-(2,4-dichlorophenyl)-4-oxoquinazolin-2-yl]sulfanylpentanamide
SMILESO=C(CCCCSc1nc2ccccc2c(=O)n1-c1ccc(Cl)cc1Cl)NCCc1ccc(Cl)cc1Cl
InChIInChI=1S/C27H23Cl4N3O2S/c28-18-9-8-17(21(30)15-18)12-13-32-25(35)7-3-4-14-37-27-33-23-6-2-1-5-20(23)26(36)34(27)24-11-10-19(29)16-22(24)31/h1-2,5-6,8-11,15-16H,3-4,7,12-14H2,(H,32,35)
InChIKeyRVBHNNGOGZEYED-UHFFFAOYSA-N
XLogP7.62
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500595.38
LogP ≤ 57.62
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-[2-(2,4-dichlorophenyl)ethyl]-5-(1,4,5-triphenylimidazol-2-yl)sulfanylpentanamide
CID 3569556
4-[3-(3-chlorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(2-pyridin-2-ylethyl)butanamide
CID 42734658
3-(2,4-dichlorophenyl)-2-[4-[4-(2-methylphenyl)piperazin-1-yl]-4-oxobutyl]sulfanylquinazolin-4-one
CID 3904803
5-[5-benzyl-4-(methoxymethyl)-1-methyl-6-oxopyrimidin-2-yl]sulfanyl-N-[2-(2,4-dichlorophenyl)ethyl]pentanamide
CID 42658893
N-benzhydryl-4-[3-(3-chlorophenyl)-4-oxoquinazolin-2-yl]sulfanylbutanamide
CID 42734646
2-[3-(2-chlorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(2-phenylethyl)acetamide
CID 16538331
2-[3-(3-chloro-2-methylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[(2,4-dichlorophenyl)methyl]acetamide
CID 23737595
5-[3-(3-chlorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-propan-2-ylpentanamide
CID 42734609
N-(6-aminohexyl)-5-[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanylpentanamide
CID 3901678
2-[3-(3-chloro-4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[(2,4-dichlorophenyl)methyl]acetamide
CID 23854365
N-[2-(2,4-dichlorophenyl)ethyl]-4-[5-[(2-fluorophenyl)methyl]-1,4-dimethyl-6-oxopyrimidin-2-yl]sulfanylbutanamide
CID 42739291
N-(4-chloro-2-fluorophenyl)-2-[3-(2-chlorophenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 5009537

Frequently Asked Questions

What is the IUPAC name of N-[2-(2,4-dichlorophenyl)ethyl]-5-[3-(2,4-dichlorophenyl)-4-oxoquinazolin-2-yl]sulfanylpentanamide?
The IUPAC name of N-[2-(2,4-dichlorophenyl)ethyl]-5-[3-(2,4-dichlorophenyl)-4-oxoquinazolin-2-yl]sulfanylpentanamide (CID 4265126) is N-[2-(2,4-dichlorophenyl)ethyl]-5-[3-(2,4-dichlorophenyl)-4-oxoquinazolin-2-yl]sulfanylpentanamide.
What is the SMILES notation for N-[2-(2,4-dichlorophenyl)ethyl]-5-[3-(2,4-dichlorophenyl)-4-oxoquinazolin-2-yl]sulfanylpentanamide?
The canonical SMILES for N-[2-(2,4-dichlorophenyl)ethyl]-5-[3-(2,4-dichlorophenyl)-4-oxoquinazolin-2-yl]sulfanylpentanamide is O=C(CCCCSc1nc2ccccc2c(=O)n1-c1ccc(Cl)cc1Cl)NCCc1ccc(Cl)cc1Cl.
What is the InChIKey of N-[2-(2,4-dichlorophenyl)ethyl]-5-[3-(2,4-dichlorophenyl)-4-oxoquinazolin-2-yl]sulfanylpentanamide?
The InChIKey is RVBHNNGOGZEYED-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23Cl4N3O2S/c28-18-9-8-17(21(30)15-18)12-13-32-25(35)7-3-4-14-37-27-33-23-6-2-1-5-20(23)26(36)34(27)24-11-10-19(29)16-22(24)31/h1-2,5-6,8-11,15-16H,3-4,7,12-14H2,(H,32,35).
What are the key properties of N-[2-(2,4-dichlorophenyl)ethyl]-5-[3-(2,4-dichlorophenyl)-4-oxoquinazolin-2-yl]sulfanylpentanamide?
N-[2-(2,4-dichlorophenyl)ethyl]-5-[3-(2,4-dichlorophenyl)-4-oxoquinazolin-2-yl]sulfanylpentanamide has a molecular weight of 595.38 g/mol, XLogP of 7.62, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2,4-dichlorophenyl)ethyl]-5-[3-(2,4-dichlorophenyl)-4-oxoquinazolin-2-yl]sulfanylpentanamide is sourced from PubChem (CID 4265126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).