2-[(3,5-dimethoxyphenyl)carbamoyl-prop-2-enylamino]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-(thiophen-2-ylmethyl)acetamide

C29H35N3O6S — CID 5038837

About 2-[(3,5-dimethoxyphenyl)carbamoyl-prop-2-enylamino]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-(thiophen-2-ylmethyl)acetamide

2-[(3,5-dimethoxyphenyl)carbamoyl-prop-2-enylamino]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-(thiophen-2-ylmethyl)acetamide (PubChem CID 5038837) has the molecular formula C29H35N3O6S and a molecular weight of 553.68 g/mol. Its IUPAC name is 2-[(3,5-dimethoxyphenyl)carbamoyl-prop-2-enylamino]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-(thiophen-2-ylmethyl)acetamide.

Molecular Properties

• Compound Name: 2-[(3,5-dimethoxyphenyl)carbamoyl-prop-2-enylamino]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-(thiophen-2-ylmethyl)acetamide
• PubChem CID: 5038837
• Molecular Formula: C29H35N3O6S
• Molecular Weight: 553.68 g/mol
• Exact Mass: 553.22
• IUPAC Name: 2-[(3,5-dimethoxyphenyl)carbamoyl-prop-2-enylamino]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-(thiophen-2-ylmethyl)acetamide
• SMILES: C=CCN(CC(=O)N(CCc1ccc(OC)c(OC)c1)Cc1cccs1)C(=O)Nc1cc(OC)cc(OC)c1
• InChI: InChI=1S/C29H35N3O6S/c1-6-12-32(29(34)30-22-16-23(35-2)18-24(17-22)36-3)20-28(33)31(19-25-8-7-14-39-25)13-11-21-9-10-26(37-4)27(15-21)38-5/h6-10,14-18H,1,11-13,19-20H2,2-5H3,(H,30,34)
• InChIKey: NMXLTHYJBRPNRG-UHFFFAOYSA-N
• XLogP: 5.07
• TPSA: 89.57 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	553.68
LogP ≤ 5	5.07
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[(3,5-dimethoxyphenyl)carbamoyl-prop-2-enylamino]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-(thiophen-2-ylmethyl)acetamide?

The IUPAC name of 2-[(3,5-dimethoxyphenyl)carbamoyl-prop-2-enylamino]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-(thiophen-2-ylmethyl)acetamide (CID 5038837) is 2-[(3,5-dimethoxyphenyl)carbamoyl-prop-2-enylamino]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-(thiophen-2-ylmethyl)acetamide.

What is the SMILES notation for 2-[(3,5-dimethoxyphenyl)carbamoyl-prop-2-enylamino]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-(thiophen-2-ylmethyl)acetamide?

The canonical SMILES for 2-[(3,5-dimethoxyphenyl)carbamoyl-prop-2-enylamino]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-(thiophen-2-ylmethyl)acetamide is C=CCN(CC(=O)N(CCc1ccc(OC)c(OC)c1)Cc1cccs1)C(=O)Nc1cc(OC)cc(OC)c1.

What is the InChIKey of 2-[(3,5-dimethoxyphenyl)carbamoyl-prop-2-enylamino]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-(thiophen-2-ylmethyl)acetamide?

The InChIKey is NMXLTHYJBRPNRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35N3O6S/c1-6-12-32(29(34)30-22-16-23(35-2)18-24(17-22)36-3)20-28(33)31(19-25-8-7-14-39-25)13-11-21-9-10-26(37-4)27(15-21)38-5/h6-10,14-18H,1,11-13,19-20H2,2-5H3,(H,30,34).

What are the key properties of 2-[(3,5-dimethoxyphenyl)carbamoyl-prop-2-enylamino]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-(thiophen-2-ylmethyl)acetamide?

2-[(3,5-dimethoxyphenyl)carbamoyl-prop-2-enylamino]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-(thiophen-2-ylmethyl)acetamide has a molecular weight of 553.68 g/mol, XLogP of 5.07, 14 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3,5-dimethoxyphenyl)carbamoyl-prop-2-enylamino]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-(thiophen-2-ylmethyl)acetamide is sourced from PubChem (CID 5038837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).