ethyl 2-[[4-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-4-oxobutanoyl]amino]-4-thiophen-2-ylthiophene-3-carboxylate

C22H22N2O4S3 — CID 112844681

About ethyl 2-[[4-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-4-oxobutanoyl]amino]-4-thiophen-2-ylthiophene-3-carboxylate

ethyl 2-[[4-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-4-oxobutanoyl]amino]-4-thiophen-2-ylthiophene-3-carboxylate (PubChem CID 112844681) has the molecular formula C22H22N2O4S3 and a molecular weight of 474.63 g/mol. Its IUPAC name is ethyl 2-[[4-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-4-oxobutanoyl]amino]-4-thiophen-2-ylthiophene-3-carboxylate.

Molecular Properties

• Compound Name: ethyl 2-[[4-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-4-oxobutanoyl]amino]-4-thiophen-2-ylthiophene-3-carboxylate
• PubChem CID: 112844681
• Molecular Formula: C22H22N2O4S3
• Molecular Weight: 474.63 g/mol
• Exact Mass: 474.07
• IUPAC Name: ethyl 2-[[4-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-4-oxobutanoyl]amino]-4-thiophen-2-ylthiophene-3-carboxylate
• SMILES: CCOC(=O)c1c(-c2cccs2)csc1NC(=O)CCC(=O)N1CCc2sccc2C1
• InChI: InChI=1S/C22H22N2O4S3/c1-2-28-22(27)20-15(17-4-3-10-29-17)13-31-21(20)23-18(25)5-6-19(26)24-9-7-16-14(12-24)8-11-30-16/h3-4,8,10-11,13H,2,5-7,9,12H2,1H3,(H,23,25)
• InChIKey: CAWHKEACCFQGLB-UHFFFAOYSA-N
• XLogP: 5.02
• TPSA: 75.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	474.63
LogP ≤ 5	5.02
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'thiophene_amino_Ab(40)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[4-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-4-oxobutanoyl]amino]-4-thiophen-2-ylthiophene-3-carboxylate?

The IUPAC name of ethyl 2-[[4-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-4-oxobutanoyl]amino]-4-thiophen-2-ylthiophene-3-carboxylate (CID 112844681) is ethyl 2-[[4-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-4-oxobutanoyl]amino]-4-thiophen-2-ylthiophene-3-carboxylate.

What is the SMILES notation for ethyl 2-[[4-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-4-oxobutanoyl]amino]-4-thiophen-2-ylthiophene-3-carboxylate?

The canonical SMILES for ethyl 2-[[4-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-4-oxobutanoyl]amino]-4-thiophen-2-ylthiophene-3-carboxylate is CCOC(=O)c1c(-c2cccs2)csc1NC(=O)CCC(=O)N1CCc2sccc2C1.

What is the InChIKey of ethyl 2-[[4-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-4-oxobutanoyl]amino]-4-thiophen-2-ylthiophene-3-carboxylate?

The InChIKey is CAWHKEACCFQGLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N2O4S3/c1-2-28-22(27)20-15(17-4-3-10-29-17)13-31-21(20)23-18(25)5-6-19(26)24-9-7-16-14(12-24)8-11-30-16/h3-4,8,10-11,13H,2,5-7,9,12H2,1H3,(H,23,25).

What are the key properties of ethyl 2-[[4-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-4-oxobutanoyl]amino]-4-thiophen-2-ylthiophene-3-carboxylate?

ethyl 2-[[4-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-4-oxobutanoyl]amino]-4-thiophen-2-ylthiophene-3-carboxylate has a molecular weight of 474.63 g/mol, XLogP of 5.02, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[[4-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-4-oxobutanoyl]amino]-4-thiophen-2-ylthiophene-3-carboxylate is sourced from PubChem (CID 112844681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).