ethyl 3-(dipropylcarbamoyl)-2-[(4-morpholin-4-ylsulfonylbenzoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate

C28H38N4O7S2 — CID 43951903

About ethyl 3-(dipropylcarbamoyl)-2-[(4-morpholin-4-ylsulfonylbenzoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate

ethyl 3-(dipropylcarbamoyl)-2-[(4-morpholin-4-ylsulfonylbenzoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate (PubChem CID 43951903) has the molecular formula C28H38N4O7S2 and a molecular weight of 606.77 g/mol. Its IUPAC name is ethyl 3-(dipropylcarbamoyl)-2-[(4-morpholin-4-ylsulfonylbenzoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl 3-(dipropylcarbamoyl)-2-[(4-morpholin-4-ylsulfonylbenzoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
• PubChem CID: 43951903
• Molecular Formula: C28H38N4O7S2
• Molecular Weight: 606.77 g/mol
• Exact Mass: 606.22
• IUPAC Name: ethyl 3-(dipropylcarbamoyl)-2-[(4-morpholin-4-ylsulfonylbenzoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
• SMILES: CCCN(CCC)C(=O)c1c(NC(=O)c2ccc(S(=O)(=O)N3CCOCC3)cc2)sc2c1CCN(C(=O)OCC)C2
• InChI: InChI=1S/C28H38N4O7S2/c1-4-12-30(13-5-2)27(34)24-22-11-14-31(28(35)39-6-3)19-23(22)40-26(24)29-25(33)20-7-9-21(10-8-20)41(36,37)32-15-17-38-18-16-32/h7-10H,4-6,11-19H2,1-3H3,(H,29,33)
• InChIKey: ONEUVBKIQPMKQP-UHFFFAOYSA-N
• XLogP: 3.80
• TPSA: 125.56 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	606.77
LogP ≤ 5	3.80
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(dipropylcarbamoyl)-2-[(4-morpholin-4-ylsulfonylbenzoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate?

The IUPAC name of ethyl 3-(dipropylcarbamoyl)-2-[(4-morpholin-4-ylsulfonylbenzoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate (CID 43951903) is ethyl 3-(dipropylcarbamoyl)-2-[(4-morpholin-4-ylsulfonylbenzoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate.

What is the SMILES notation for ethyl 3-(dipropylcarbamoyl)-2-[(4-morpholin-4-ylsulfonylbenzoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate?

The canonical SMILES for ethyl 3-(dipropylcarbamoyl)-2-[(4-morpholin-4-ylsulfonylbenzoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate is CCCN(CCC)C(=O)c1c(NC(=O)c2ccc(S(=O)(=O)N3CCOCC3)cc2)sc2c1CCN(C(=O)OCC)C2.

What is the InChIKey of ethyl 3-(dipropylcarbamoyl)-2-[(4-morpholin-4-ylsulfonylbenzoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate?

The InChIKey is ONEUVBKIQPMKQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H38N4O7S2/c1-4-12-30(13-5-2)27(34)24-22-11-14-31(28(35)39-6-3)19-23(22)40-26(24)29-25(33)20-7-9-21(10-8-20)41(36,37)32-15-17-38-18-16-32/h7-10H,4-6,11-19H2,1-3H3,(H,29,33).

What are the key properties of ethyl 3-(dipropylcarbamoyl)-2-[(4-morpholin-4-ylsulfonylbenzoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate?

ethyl 3-(dipropylcarbamoyl)-2-[(4-morpholin-4-ylsulfonylbenzoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate has a molecular weight of 606.77 g/mol, XLogP of 3.80, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 3-(dipropylcarbamoyl)-2-[(4-morpholin-4-ylsulfonylbenzoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate is sourced from PubChem (CID 43951903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).