ethyl 2-[[3-amino-6-(4-methoxyphenyl)thieno[2,3-b]pyridine-2-carbonyl]amino]-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

C32H29N3O4S2 — CID 23914243

About ethyl 2-[[3-amino-6-(4-methoxyphenyl)thieno[2,3-b]pyridine-2-carbonyl]amino]-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

ethyl 2-[[3-amino-6-(4-methoxyphenyl)thieno[2,3-b]pyridine-2-carbonyl]amino]-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (PubChem CID 23914243) has the molecular formula C32H29N3O4S2 and a molecular weight of 583.74 g/mol. Its IUPAC name is ethyl 2-[[3-amino-6-(4-methoxyphenyl)thieno[2,3-b]pyridine-2-carbonyl]amino]-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

Molecular Properties

• Compound Name: ethyl 2-[[3-amino-6-(4-methoxyphenyl)thieno[2,3-b]pyridine-2-carbonyl]amino]-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
• PubChem CID: 23914243
• Molecular Formula: C32H29N3O4S2
• Molecular Weight: 583.74 g/mol
• Exact Mass: 583.16
• IUPAC Name: ethyl 2-[[3-amino-6-(4-methoxyphenyl)thieno[2,3-b]pyridine-2-carbonyl]amino]-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
• SMILES: CCOC(=O)c1c(NC(=O)c2sc3nc(-c4ccc(OC)cc4)ccc3c2N)sc2c1CCC(c1ccccc1)C2
• InChI: InChI=1S/C32H29N3O4S2/c1-3-39-32(37)26-22-14-11-20(18-7-5-4-6-8-18)17-25(22)40-31(26)35-29(36)28-27(33)23-15-16-24(34-30(23)41-28)19-9-12-21(38-2)13-10-19/h4-10,12-13,15-16,20H,3,11,14,17,33H2,1-2H3,(H,35,36)
• InChIKey: DIKLCVZBHOAROH-UHFFFAOYSA-N
• XLogP: 7.32
• TPSA: 103.54 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	583.74
LogP ≤ 5	7.32
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[3-amino-6-(4-methoxyphenyl)thieno[2,3-b]pyridine-2-carbonyl]amino]-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?

The IUPAC name of ethyl 2-[[3-amino-6-(4-methoxyphenyl)thieno[2,3-b]pyridine-2-carbonyl]amino]-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (CID 23914243) is ethyl 2-[[3-amino-6-(4-methoxyphenyl)thieno[2,3-b]pyridine-2-carbonyl]amino]-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

What is the SMILES notation for ethyl 2-[[3-amino-6-(4-methoxyphenyl)thieno[2,3-b]pyridine-2-carbonyl]amino]-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?

The canonical SMILES for ethyl 2-[[3-amino-6-(4-methoxyphenyl)thieno[2,3-b]pyridine-2-carbonyl]amino]-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is CCOC(=O)c1c(NC(=O)c2sc3nc(-c4ccc(OC)cc4)ccc3c2N)sc2c1CCC(c1ccccc1)C2.

What is the InChIKey of ethyl 2-[[3-amino-6-(4-methoxyphenyl)thieno[2,3-b]pyridine-2-carbonyl]amino]-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?

The InChIKey is DIKLCVZBHOAROH-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H29N3O4S2/c1-3-39-32(37)26-22-14-11-20(18-7-5-4-6-8-18)17-25(22)40-31(26)35-29(36)28-27(33)23-15-16-24(34-30(23)41-28)19-9-12-21(38-2)13-10-19/h4-10,12-13,15-16,20H,3,11,14,17,33H2,1-2H3,(H,35,36).

What are the key properties of ethyl 2-[[3-amino-6-(4-methoxyphenyl)thieno[2,3-b]pyridine-2-carbonyl]amino]-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?

ethyl 2-[[3-amino-6-(4-methoxyphenyl)thieno[2,3-b]pyridine-2-carbonyl]amino]-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate has a molecular weight of 583.74 g/mol, XLogP of 7.32, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[[3-amino-6-(4-methoxyphenyl)thieno[2,3-b]pyridine-2-carbonyl]amino]-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 23914243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).