3,5-dichloro-N-[2-[2-(3,4-dimethoxyphenyl)ethyl-[(5-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-(2-methylpropyl)benzamide

C29H34Cl2N2O4S — CID 4543368

About 3,5-dichloro-N-[2-[2-(3,4-dimethoxyphenyl)ethyl-[(5-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-(2-methylpropyl)benzamide

3,5-dichloro-N-[2-[2-(3,4-dimethoxyphenyl)ethyl-[(5-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-(2-methylpropyl)benzamide (PubChem CID 4543368) has the molecular formula C29H34Cl2N2O4S and a molecular weight of 577.57 g/mol. Its IUPAC name is 3,5-dichloro-N-[2-[2-(3,4-dimethoxyphenyl)ethyl-[(5-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-(2-methylpropyl)benzamide.

Molecular Properties

• Compound Name: 3,5-dichloro-N-[2-[2-(3,4-dimethoxyphenyl)ethyl-[(5-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-(2-methylpropyl)benzamide
• PubChem CID: 4543368
• Molecular Formula: C29H34Cl2N2O4S
• Molecular Weight: 577.57 g/mol
• Exact Mass: 576.16
• IUPAC Name: 3,5-dichloro-N-[2-[2-(3,4-dimethoxyphenyl)ethyl-[(5-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-(2-methylpropyl)benzamide
• SMILES: COc1ccc(CCN(Cc2ccc(C)s2)C(=O)CN(CC(C)C)C(=O)c2cc(Cl)cc(Cl)c2)cc1OC
• InChI: InChI=1S/C29H34Cl2N2O4S/c1-19(2)16-33(29(35)22-13-23(30)15-24(31)14-22)18-28(34)32(17-25-8-6-20(3)38-25)11-10-21-7-9-26(36-4)27(12-21)37-5/h6-9,12-15,19H,10-11,16-18H2,1-5H3
• InChIKey: AAJLPQBSBPGWQG-UHFFFAOYSA-N
• XLogP: 6.75
• TPSA: 59.08 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	577.57
LogP ≤ 5	6.75
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3,5-dichloro-N-[2-[2-(3,4-dimethoxyphenyl)ethyl-[(5-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-(2-methylpropyl)benzamide?

The IUPAC name of 3,5-dichloro-N-[2-[2-(3,4-dimethoxyphenyl)ethyl-[(5-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-(2-methylpropyl)benzamide (CID 4543368) is 3,5-dichloro-N-[2-[2-(3,4-dimethoxyphenyl)ethyl-[(5-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-(2-methylpropyl)benzamide.

What is the SMILES notation for 3,5-dichloro-N-[2-[2-(3,4-dimethoxyphenyl)ethyl-[(5-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-(2-methylpropyl)benzamide?

The canonical SMILES for 3,5-dichloro-N-[2-[2-(3,4-dimethoxyphenyl)ethyl-[(5-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-(2-methylpropyl)benzamide is COc1ccc(CCN(Cc2ccc(C)s2)C(=O)CN(CC(C)C)C(=O)c2cc(Cl)cc(Cl)c2)cc1OC.

What is the InChIKey of 3,5-dichloro-N-[2-[2-(3,4-dimethoxyphenyl)ethyl-[(5-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-(2-methylpropyl)benzamide?

The InChIKey is AAJLPQBSBPGWQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34Cl2N2O4S/c1-19(2)16-33(29(35)22-13-23(30)15-24(31)14-22)18-28(34)32(17-25-8-6-20(3)38-25)11-10-21-7-9-26(36-4)27(12-21)37-5/h6-9,12-15,19H,10-11,16-18H2,1-5H3.

What are the key properties of 3,5-dichloro-N-[2-[2-(3,4-dimethoxyphenyl)ethyl-[(5-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-(2-methylpropyl)benzamide?

3,5-dichloro-N-[2-[2-(3,4-dimethoxyphenyl)ethyl-[(5-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-(2-methylpropyl)benzamide has a molecular weight of 577.57 g/mol, XLogP of 6.75, 12 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3,5-dichloro-N-[2-[2-(3,4-dimethoxyphenyl)ethyl-[(5-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-(2-methylpropyl)benzamide is sourced from PubChem (CID 4543368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).