1-(cyclopropanecarbonyl)-N-[3-(2-methoxyethylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]pyrrolidine-2-carboxamide

C21H29N3O4S — CID 71452296

About 1-(cyclopropanecarbonyl)-N-[3-(2-methoxyethylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]pyrrolidine-2-carboxamide

1-(cyclopropanecarbonyl)-N-[3-(2-methoxyethylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]pyrrolidine-2-carboxamide (PubChem CID 71452296) has the molecular formula C21H29N3O4S and a molecular weight of 419.55 g/mol. Its IUPAC name is 1-(cyclopropanecarbonyl)-N-[3-(2-methoxyethylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: 1-(cyclopropanecarbonyl)-N-[3-(2-methoxyethylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]pyrrolidine-2-carboxamide
• PubChem CID: 71452296
• Molecular Formula: C21H29N3O4S
• Molecular Weight: 419.55 g/mol
• Exact Mass: 419.19
• IUPAC Name: 1-(cyclopropanecarbonyl)-N-[3-(2-methoxyethylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]pyrrolidine-2-carboxamide
• SMILES: COCCNC(=O)c1c(NC(=O)C2CCCN2C(=O)C2CC2)sc2c1CCCC2
• InChI: InChI=1S/C21H29N3O4S/c1-28-12-10-22-19(26)17-14-5-2-3-7-16(14)29-20(17)23-18(25)15-6-4-11-24(15)21(27)13-8-9-13/h13,15H,2-12H2,1H3,(H,22,26)(H,23,25)
• InChIKey: MAQNHGITWZWAKE-UHFFFAOYSA-N
• XLogP: 2.34
• TPSA: 87.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	419.55
LogP ≤ 5	2.34
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-(cyclopropanecarbonyl)-N-[3-(2-methoxyethylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]pyrrolidine-2-carboxamide?

The IUPAC name of 1-(cyclopropanecarbonyl)-N-[3-(2-methoxyethylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]pyrrolidine-2-carboxamide (CID 71452296) is 1-(cyclopropanecarbonyl)-N-[3-(2-methoxyethylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]pyrrolidine-2-carboxamide.

What is the SMILES notation for 1-(cyclopropanecarbonyl)-N-[3-(2-methoxyethylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]pyrrolidine-2-carboxamide?

The canonical SMILES for 1-(cyclopropanecarbonyl)-N-[3-(2-methoxyethylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]pyrrolidine-2-carboxamide is COCCNC(=O)c1c(NC(=O)C2CCCN2C(=O)C2CC2)sc2c1CCCC2.

What is the InChIKey of 1-(cyclopropanecarbonyl)-N-[3-(2-methoxyethylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]pyrrolidine-2-carboxamide?

The InChIKey is MAQNHGITWZWAKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N3O4S/c1-28-12-10-22-19(26)17-14-5-2-3-7-16(14)29-20(17)23-18(25)15-6-4-11-24(15)21(27)13-8-9-13/h13,15H,2-12H2,1H3,(H,22,26)(H,23,25).

What are the key properties of 1-(cyclopropanecarbonyl)-N-[3-(2-methoxyethylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]pyrrolidine-2-carboxamide?

1-(cyclopropanecarbonyl)-N-[3-(2-methoxyethylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]pyrrolidine-2-carboxamide has a molecular weight of 419.55 g/mol, XLogP of 2.34, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(cyclopropanecarbonyl)-N-[3-(2-methoxyethylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 71452296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).