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

C27H30ClN3O4S — CID 3931657

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

2-[(4-chlorophenyl)carbamoyl-prop-2-enylamino]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-(thiophen-2-ylmethyl)acetamide (PubChem CID 3931657) has the molecular formula C27H30ClN3O4S and a molecular weight of 528.07 g/mol. Its IUPAC name is 2-[(4-chlorophenyl)carbamoyl-prop-2-enylamino]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-(thiophen-2-ylmethyl)acetamide.

Molecular Properties

• Compound Name: 2-[(4-chlorophenyl)carbamoyl-prop-2-enylamino]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-(thiophen-2-ylmethyl)acetamide
• PubChem CID: 3931657
• Molecular Formula: C27H30ClN3O4S
• Molecular Weight: 528.07 g/mol
• Exact Mass: 527.16
• IUPAC Name: 2-[(4-chlorophenyl)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)Nc1ccc(Cl)cc1
• InChI: InChI=1S/C27H30ClN3O4S/c1-4-14-31(27(33)29-22-10-8-21(28)9-11-22)19-26(32)30(18-23-6-5-16-36-23)15-13-20-7-12-24(34-2)25(17-20)35-3/h4-12,16-17H,1,13-15,18-19H2,2-3H3,(H,29,33)
• InChIKey: LOYDOCBBMCELAE-UHFFFAOYSA-N
• XLogP: 5.71
• TPSA: 71.11 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	528.07
LogP ≤ 5	5.71
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 2-[(4-chlorophenyl)carbamoyl-prop-2-enylamino]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-(thiophen-2-ylmethyl)acetamide (CID 3931657) is 2-[(4-chlorophenyl)carbamoyl-prop-2-enylamino]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-(thiophen-2-ylmethyl)acetamide.

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

The canonical SMILES for 2-[(4-chlorophenyl)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)Nc1ccc(Cl)cc1.

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

The InChIKey is LOYDOCBBMCELAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30ClN3O4S/c1-4-14-31(27(33)29-22-10-8-21(28)9-11-22)19-26(32)30(18-23-6-5-16-36-23)15-13-20-7-12-24(34-2)25(17-20)35-3/h4-12,16-17H,1,13-15,18-19H2,2-3H3,(H,29,33).

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

2-[(4-chlorophenyl)carbamoyl-prop-2-enylamino]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-(thiophen-2-ylmethyl)acetamide has a molecular weight of 528.07 g/mol, XLogP of 5.71, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(4-chlorophenyl)carbamoyl-prop-2-enylamino]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-(thiophen-2-ylmethyl)acetamide is sourced from PubChem (CID 3931657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).