2-[cyclopropyl-[(2-ethoxyphenyl)carbamoyl]amino]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-(thiophen-2-ylmethyl)acetamide

C29H35N3O5S — CID 5243568

About 2-[cyclopropyl-[(2-ethoxyphenyl)carbamoyl]amino]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-(thiophen-2-ylmethyl)acetamide

2-[cyclopropyl-[(2-ethoxyphenyl)carbamoyl]amino]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-(thiophen-2-ylmethyl)acetamide (PubChem CID 5243568) has the molecular formula C29H35N3O5S and a molecular weight of 537.68 g/mol. Its IUPAC name is 2-[cyclopropyl-[(2-ethoxyphenyl)carbamoyl]amino]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-(thiophen-2-ylmethyl)acetamide.

Molecular Properties

• Compound Name: 2-[cyclopropyl-[(2-ethoxyphenyl)carbamoyl]amino]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-(thiophen-2-ylmethyl)acetamide
• PubChem CID: 5243568
• Molecular Formula: C29H35N3O5S
• Molecular Weight: 537.68 g/mol
• Exact Mass: 537.23
• IUPAC Name: 2-[cyclopropyl-[(2-ethoxyphenyl)carbamoyl]amino]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-(thiophen-2-ylmethyl)acetamide
• SMILES: CCOc1ccccc1NC(=O)N(CC(=O)N(CCc1ccc(OC)c(OC)c1)Cc1cccs1)C1CC1
• InChI: InChI=1S/C29H35N3O5S/c1-4-37-25-10-6-5-9-24(25)30-29(34)32(22-12-13-22)20-28(33)31(19-23-8-7-17-38-23)16-15-21-11-14-26(35-2)27(18-21)36-3/h5-11,14,17-18,22H,4,12-13,15-16,19-20H2,1-3H3,(H,30,34)
• InChIKey: SARGJIMPLQDFAO-UHFFFAOYSA-N
• XLogP: 5.43
• TPSA: 80.34 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	537.68
LogP ≤ 5	5.43
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[cyclopropyl-[(2-ethoxyphenyl)carbamoyl]amino]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-(thiophen-2-ylmethyl)acetamide?

The IUPAC name of 2-[cyclopropyl-[(2-ethoxyphenyl)carbamoyl]amino]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-(thiophen-2-ylmethyl)acetamide (CID 5243568) is 2-[cyclopropyl-[(2-ethoxyphenyl)carbamoyl]amino]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-(thiophen-2-ylmethyl)acetamide.

What is the SMILES notation for 2-[cyclopropyl-[(2-ethoxyphenyl)carbamoyl]amino]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-(thiophen-2-ylmethyl)acetamide?

The canonical SMILES for 2-[cyclopropyl-[(2-ethoxyphenyl)carbamoyl]amino]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-(thiophen-2-ylmethyl)acetamide is CCOc1ccccc1NC(=O)N(CC(=O)N(CCc1ccc(OC)c(OC)c1)Cc1cccs1)C1CC1.

What is the InChIKey of 2-[cyclopropyl-[(2-ethoxyphenyl)carbamoyl]amino]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-(thiophen-2-ylmethyl)acetamide?

The InChIKey is SARGJIMPLQDFAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35N3O5S/c1-4-37-25-10-6-5-9-24(25)30-29(34)32(22-12-13-22)20-28(33)31(19-23-8-7-17-38-23)16-15-21-11-14-26(35-2)27(18-21)36-3/h5-11,14,17-18,22H,4,12-13,15-16,19-20H2,1-3H3,(H,30,34).

What are the key properties of 2-[cyclopropyl-[(2-ethoxyphenyl)carbamoyl]amino]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-(thiophen-2-ylmethyl)acetamide?

2-[cyclopropyl-[(2-ethoxyphenyl)carbamoyl]amino]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-(thiophen-2-ylmethyl)acetamide has a molecular weight of 537.68 g/mol, XLogP of 5.43, 13 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[cyclopropyl-[(2-ethoxyphenyl)carbamoyl]amino]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-(thiophen-2-ylmethyl)acetamide is sourced from PubChem (CID 5243568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).