5-[3-(4-chlorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methylpentanamide

C30H32ClN3O4S — CID 42735297

IUPAC5-[3-(4-chlorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methylpentanamide
SMILESCOc1ccc(CCN(C)C(=O)CCCCSc2nc3ccccc3c(=O)n2-c2ccc(Cl)cc2)cc1OC
InChIInChI=1S/C30H32ClN3O4S/c1-33(18-17-21-11-16-26(37-2)27(20-21)38-3)28(35)10-6-7-19-39-30-32-25-9-5-4-8-24(25)29(36)34(30)23-14-12-22(31)13-15-23/h4-5,8-9,11-16,20H,6-7,10,17-19H2,1-3H3
InChIKeyNDPCAKHMMRYPMJ-UHFFFAOYSA-N
MW566.12 g/mol
LogP6.02
Rot. Bonds12

About 5-[3-(4-chlorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methylpentanamide

5-[3-(4-chlorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methylpentanamide (PubChem CID 42735297) has the molecular formula C30H32ClN3O4S and a molecular weight of 566.12 g/mol. Its IUPAC name is 5-[3-(4-chlorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methylpentanamide.

Molecular Properties

Compound Name5-[3-(4-chlorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methylpentanamide
PubChem CID42735297
Molecular FormulaC30H32ClN3O4S
Molecular Weight566.12 g/mol
Exact Mass565.18
IUPAC Name5-[3-(4-chlorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methylpentanamide
SMILESCOc1ccc(CCN(C)C(=O)CCCCSc2nc3ccccc3c(=O)n2-c2ccc(Cl)cc2)cc1OC
InChIInChI=1S/C30H32ClN3O4S/c1-33(18-17-21-11-16-26(37-2)27(20-21)38-3)28(35)10-6-7-19-39-30-32-25-9-5-4-8-24(25)29(36)34(30)23-14-12-22(31)13-15-23/h4-5,8-9,11-16,20H,6-7,10,17-19H2,1-3H3
InChIKeyNDPCAKHMMRYPMJ-UHFFFAOYSA-N
XLogP6.02
TPSA73.66 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.12
LogP ≤ 56.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 5-[3-(4-chlorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methylpentanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-4-[[5-(4-methylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]butanamide
CID 42742294
N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-5-[[5-(4-nitrophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]pentanamide
CID 3609386
2-[3-(3-chlorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide
CID 42734596
N-(4-chlorophenyl)-2-[3-(3,4-dimethoxyphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 16538626
4-[(5-benzyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methylbutanamide
CID 6412671
2-[3-(3-chloro-4-methoxyphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 2680991
3-(3,4-dimethoxyphenyl)-2-[2-(4-ethoxyphenoxy)ethylsulfanyl]quinazolin-4-one
CID 3462094
5-[4,5-bis(4-methoxyphenyl)-1-propylimidazol-2-yl]sulfanyl-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methylpentanamide
CID 5013233
5-[3-(4-chlorophenyl)-4-oxoquinazolin-2-yl]sulfanylpentanenitrile
CID 2561551
3-[3-[(3,4-dimethoxyphenyl)methyl]-4-oxoquinazolin-2-yl]sulfanylpropanamide
CID 17447474
3-(3,4-dimethoxyphenyl)-2-[2-(3,4-dimethoxyphenyl)-2-oxoethyl]sulfanylquinazolin-4-one
CID 16538578
2-[2-(4-chlorophenoxy)ethylsulfanyl]-3-(4-ethoxyphenyl)quinazolin-4-one
CID 4566776

Frequently Asked Questions

What is the IUPAC name of 5-[3-(4-chlorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methylpentanamide?
The IUPAC name of 5-[3-(4-chlorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methylpentanamide (CID 42735297) is 5-[3-(4-chlorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methylpentanamide.
What is the SMILES notation for 5-[3-(4-chlorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methylpentanamide?
The canonical SMILES for 5-[3-(4-chlorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methylpentanamide is COc1ccc(CCN(C)C(=O)CCCCSc2nc3ccccc3c(=O)n2-c2ccc(Cl)cc2)cc1OC.
What is the InChIKey of 5-[3-(4-chlorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methylpentanamide?
The InChIKey is NDPCAKHMMRYPMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32ClN3O4S/c1-33(18-17-21-11-16-26(37-2)27(20-21)38-3)28(35)10-6-7-19-39-30-32-25-9-5-4-8-24(25)29(36)34(30)23-14-12-22(31)13-15-23/h4-5,8-9,11-16,20H,6-7,10,17-19H2,1-3H3.
What are the key properties of 5-[3-(4-chlorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methylpentanamide?
5-[3-(4-chlorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methylpentanamide has a molecular weight of 566.12 g/mol, XLogP of 6.02, 12 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-(4-chlorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methylpentanamide is sourced from PubChem (CID 42735297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).