3,4-dichloro-N-cyclopropyl-N-[2-[2-(3,4-dimethoxyphenyl)ethyl-(thiophen-2-ylmethyl)amino]-2-oxoethyl]benzamide

C27H28Cl2N2O4S — CID 42665197

About 3,4-dichloro-N-cyclopropyl-N-[2-[2-(3,4-dimethoxyphenyl)ethyl-(thiophen-2-ylmethyl)amino]-2-oxoethyl]benzamide

3,4-dichloro-N-cyclopropyl-N-[2-[2-(3,4-dimethoxyphenyl)ethyl-(thiophen-2-ylmethyl)amino]-2-oxoethyl]benzamide (PubChem CID 42665197) has the molecular formula C27H28Cl2N2O4S and a molecular weight of 547.50 g/mol. Its IUPAC name is 3,4-dichloro-N-cyclopropyl-N-[2-[2-(3,4-dimethoxyphenyl)ethyl-(thiophen-2-ylmethyl)amino]-2-oxoethyl]benzamide.

Molecular Properties

• Compound Name: 3,4-dichloro-N-cyclopropyl-N-[2-[2-(3,4-dimethoxyphenyl)ethyl-(thiophen-2-ylmethyl)amino]-2-oxoethyl]benzamide
• PubChem CID: 42665197
• Molecular Formula: C27H28Cl2N2O4S
• Molecular Weight: 547.50 g/mol
• Exact Mass: 546.11
• IUPAC Name: 3,4-dichloro-N-cyclopropyl-N-[2-[2-(3,4-dimethoxyphenyl)ethyl-(thiophen-2-ylmethyl)amino]-2-oxoethyl]benzamide
• SMILES: COc1ccc(CCN(Cc2cccs2)C(=O)CN(C(=O)c2ccc(Cl)c(Cl)c2)C2CC2)cc1OC
• InChI: InChI=1S/C27H28Cl2N2O4S/c1-34-24-10-5-18(14-25(24)35-2)11-12-30(16-21-4-3-13-36-21)26(32)17-31(20-7-8-20)27(33)19-6-9-22(28)23(29)15-19/h3-6,9-10,13-15,20H,7-8,11-12,16-17H2,1-2H3
• InChIKey: JACKSSJBXHPNRJ-UHFFFAOYSA-N
• XLogP: 5.95
• TPSA: 59.08 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	547.50
LogP ≤ 5	5.95
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3,4-dichloro-N-cyclopropyl-N-[2-[2-(3,4-dimethoxyphenyl)ethyl-(thiophen-2-ylmethyl)amino]-2-oxoethyl]benzamide?

The IUPAC name of 3,4-dichloro-N-cyclopropyl-N-[2-[2-(3,4-dimethoxyphenyl)ethyl-(thiophen-2-ylmethyl)amino]-2-oxoethyl]benzamide (CID 42665197) is 3,4-dichloro-N-cyclopropyl-N-[2-[2-(3,4-dimethoxyphenyl)ethyl-(thiophen-2-ylmethyl)amino]-2-oxoethyl]benzamide.

What is the SMILES notation for 3,4-dichloro-N-cyclopropyl-N-[2-[2-(3,4-dimethoxyphenyl)ethyl-(thiophen-2-ylmethyl)amino]-2-oxoethyl]benzamide?

The canonical SMILES for 3,4-dichloro-N-cyclopropyl-N-[2-[2-(3,4-dimethoxyphenyl)ethyl-(thiophen-2-ylmethyl)amino]-2-oxoethyl]benzamide is COc1ccc(CCN(Cc2cccs2)C(=O)CN(C(=O)c2ccc(Cl)c(Cl)c2)C2CC2)cc1OC.

What is the InChIKey of 3,4-dichloro-N-cyclopropyl-N-[2-[2-(3,4-dimethoxyphenyl)ethyl-(thiophen-2-ylmethyl)amino]-2-oxoethyl]benzamide?

The InChIKey is JACKSSJBXHPNRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28Cl2N2O4S/c1-34-24-10-5-18(14-25(24)35-2)11-12-30(16-21-4-3-13-36-21)26(32)17-31(20-7-8-20)27(33)19-6-9-22(28)23(29)15-19/h3-6,9-10,13-15,20H,7-8,11-12,16-17H2,1-2H3.

What are the key properties of 3,4-dichloro-N-cyclopropyl-N-[2-[2-(3,4-dimethoxyphenyl)ethyl-(thiophen-2-ylmethyl)amino]-2-oxoethyl]benzamide?

3,4-dichloro-N-cyclopropyl-N-[2-[2-(3,4-dimethoxyphenyl)ethyl-(thiophen-2-ylmethyl)amino]-2-oxoethyl]benzamide has a molecular weight of 547.50 g/mol, XLogP of 5.95, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3,4-dichloro-N-cyclopropyl-N-[2-[2-(3,4-dimethoxyphenyl)ethyl-(thiophen-2-ylmethyl)amino]-2-oxoethyl]benzamide is sourced from PubChem (CID 42665197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).