4-[[6-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-8-oxo-[1,3]dioxolo[4,5-g]quinazolin-7-yl]methyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]benzamide

C35H30ClN3O7S — CID 46370095

About 4-[[6-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-8-oxo-[1,3]dioxolo[4,5-g]quinazolin-7-yl]methyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]benzamide

4-[[6-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-8-oxo-[1,3]dioxolo[4,5-g]quinazolin-7-yl]methyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]benzamide (PubChem CID 46370095) has the molecular formula C35H30ClN3O7S and a molecular weight of 672.16 g/mol. Its IUPAC name is 4-[[6-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-8-oxo-[1,3]dioxolo[4,5-g]quinazolin-7-yl]methyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]benzamide.

Molecular Properties

• Compound Name: 4-[[6-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-8-oxo-[1,3]dioxolo[4,5-g]quinazolin-7-yl]methyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]benzamide
• PubChem CID: 46370095
• Molecular Formula: C35H30ClN3O7S
• Molecular Weight: 672.16 g/mol
• Exact Mass: 671.15
• IUPAC Name: 4-[[6-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-8-oxo-[1,3]dioxolo[4,5-g]quinazolin-7-yl]methyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]benzamide
• SMILES: COc1ccc(CCNC(=O)c2ccc(Cn3c(SCC(=O)c4ccc(Cl)cc4)nc4cc5c(cc4c3=O)OCO5)cc2)cc1OC
• InChI: InChI=1S/C35H30ClN3O7S/c1-43-29-12-5-21(15-30(29)44-2)13-14-37-33(41)24-6-3-22(4-7-24)18-39-34(42)26-16-31-32(46-20-45-31)17-27(26)38-35(39)47-19-28(40)23-8-10-25(36)11-9-23/h3-12,15-17H,13-14,18-20H2,1-2H3,(H,37,41)
• InChIKey: WJNWBWFEFGIKTN-UHFFFAOYSA-N
• XLogP: 5.79
• TPSA: 117.98 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	672.16
LogP ≤ 5	5.79
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 4-[[6-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-8-oxo-[1,3]dioxolo[4,5-g]quinazolin-7-yl]methyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]benzamide?

The IUPAC name of 4-[[6-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-8-oxo-[1,3]dioxolo[4,5-g]quinazolin-7-yl]methyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]benzamide (CID 46370095) is 4-[[6-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-8-oxo-[1,3]dioxolo[4,5-g]quinazolin-7-yl]methyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]benzamide.

What is the SMILES notation for 4-[[6-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-8-oxo-[1,3]dioxolo[4,5-g]quinazolin-7-yl]methyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]benzamide?

The canonical SMILES for 4-[[6-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-8-oxo-[1,3]dioxolo[4,5-g]quinazolin-7-yl]methyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]benzamide is COc1ccc(CCNC(=O)c2ccc(Cn3c(SCC(=O)c4ccc(Cl)cc4)nc4cc5c(cc4c3=O)OCO5)cc2)cc1OC.

What is the InChIKey of 4-[[6-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-8-oxo-[1,3]dioxolo[4,5-g]quinazolin-7-yl]methyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]benzamide?

The InChIKey is WJNWBWFEFGIKTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H30ClN3O7S/c1-43-29-12-5-21(15-30(29)44-2)13-14-37-33(41)24-6-3-22(4-7-24)18-39-34(42)26-16-31-32(46-20-45-31)17-27(26)38-35(39)47-19-28(40)23-8-10-25(36)11-9-23/h3-12,15-17H,13-14,18-20H2,1-2H3,(H,37,41).

What are the key properties of 4-[[6-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-8-oxo-[1,3]dioxolo[4,5-g]quinazolin-7-yl]methyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]benzamide?

4-[[6-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-8-oxo-[1,3]dioxolo[4,5-g]quinazolin-7-yl]methyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]benzamide has a molecular weight of 672.16 g/mol, XLogP of 5.79, 12 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[6-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-8-oxo-[1,3]dioxolo[4,5-g]quinazolin-7-yl]methyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]benzamide is sourced from PubChem (CID 46370095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).