ethyl 6-benzyl-2-[(4-tert-butylbenzoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate;hydrochloride

C28H33ClN2O3S — CID 44973199

About ethyl 6-benzyl-2-[(4-tert-butylbenzoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate;hydrochloride

ethyl 6-benzyl-2-[(4-tert-butylbenzoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate;hydrochloride (PubChem CID 44973199) has the molecular formula C28H33ClN2O3S and a molecular weight of 513.10 g/mol. Its IUPAC name is ethyl 6-benzyl-2-[(4-tert-butylbenzoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate;hydrochloride.

Molecular Properties

• Compound Name: ethyl 6-benzyl-2-[(4-tert-butylbenzoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate;hydrochloride
• PubChem CID: 44973199
• Molecular Formula: C28H33ClN2O3S
• Molecular Weight: 513.10 g/mol
• Exact Mass: 512.19
• IUPAC Name: ethyl 6-benzyl-2-[(4-tert-butylbenzoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate;hydrochloride
• SMILES: CCOC(=O)c1c(NC(=O)c2ccc(C(C)(C)C)cc2)sc2c1CCN(Cc1ccccc1)C2.Cl
• InChI: InChI=1S/C28H32N2O3S.ClH/c1-5-33-27(32)24-22-15-16-30(17-19-9-7-6-8-10-19)18-23(22)34-26(24)29-25(31)20-11-13-21(14-12-20)28(2,3)4;/h6-14H,5,15-18H2,1-4H3,(H,29,31);1H
• InChIKey: PDIPTLODHPYNCT-UHFFFAOYSA-N
• XLogP: 6.45
• TPSA: 58.64 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	513.10
LogP ≤ 5	6.45
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of ethyl 6-benzyl-2-[(4-tert-butylbenzoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate;hydrochloride?

The IUPAC name of ethyl 6-benzyl-2-[(4-tert-butylbenzoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate;hydrochloride (CID 44973199) is ethyl 6-benzyl-2-[(4-tert-butylbenzoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate;hydrochloride.

What is the SMILES notation for ethyl 6-benzyl-2-[(4-tert-butylbenzoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate;hydrochloride?

The canonical SMILES for ethyl 6-benzyl-2-[(4-tert-butylbenzoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate;hydrochloride is CCOC(=O)c1c(NC(=O)c2ccc(C(C)(C)C)cc2)sc2c1CCN(Cc1ccccc1)C2.Cl.

What is the InChIKey of ethyl 6-benzyl-2-[(4-tert-butylbenzoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate;hydrochloride?

The InChIKey is PDIPTLODHPYNCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32N2O3S.ClH/c1-5-33-27(32)24-22-15-16-30(17-19-9-7-6-8-10-19)18-23(22)34-26(24)29-25(31)20-11-13-21(14-12-20)28(2,3)4;/h6-14H,5,15-18H2,1-4H3,(H,29,31);1H.

What are the key properties of ethyl 6-benzyl-2-[(4-tert-butylbenzoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate;hydrochloride?

ethyl 6-benzyl-2-[(4-tert-butylbenzoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate;hydrochloride has a molecular weight of 513.10 g/mol, XLogP of 6.45, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 6-benzyl-2-[(4-tert-butylbenzoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate;hydrochloride is sourced from PubChem (CID 44973199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).