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

C22H22BrClN2O3S2 — CID 44973337

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

ethyl 6-benzyl-2-[(5-bromothiophene-2-carbonyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate;hydrochloride (PubChem CID 44973337) has the molecular formula C22H22BrClN2O3S2 and a molecular weight of 541.92 g/mol. Its IUPAC name is ethyl 6-benzyl-2-[(5-bromothiophene-2-carbonyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate;hydrochloride.

Molecular Properties

• Compound Name: ethyl 6-benzyl-2-[(5-bromothiophene-2-carbonyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate;hydrochloride
• PubChem CID: 44973337
• Molecular Formula: C22H22BrClN2O3S2
• Molecular Weight: 541.92 g/mol
• Exact Mass: 539.99
• IUPAC Name: ethyl 6-benzyl-2-[(5-bromothiophene-2-carbonyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate;hydrochloride
• SMILES: CCOC(=O)c1c(NC(=O)c2ccc(Br)s2)sc2c1CCN(Cc1ccccc1)C2.Cl
• InChI: InChI=1S/C22H21BrN2O3S2.ClH/c1-2-28-22(27)19-15-10-11-25(12-14-6-4-3-5-7-14)13-17(15)30-21(19)24-20(26)16-8-9-18(23)29-16;/h3-9H,2,10-13H2,1H3,(H,24,26);1H
• InChIKey: YPCJPJHUZYHKKI-UHFFFAOYSA-N
• XLogP: 5.98
• TPSA: 58.64 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	541.92
LogP ≤ 5	5.98
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of ethyl 6-benzyl-2-[(5-bromothiophene-2-carbonyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate;hydrochloride (CID 44973337) is ethyl 6-benzyl-2-[(5-bromothiophene-2-carbonyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate;hydrochloride.

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

The canonical SMILES for ethyl 6-benzyl-2-[(5-bromothiophene-2-carbonyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate;hydrochloride is CCOC(=O)c1c(NC(=O)c2ccc(Br)s2)sc2c1CCN(Cc1ccccc1)C2.Cl.

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

The InChIKey is YPCJPJHUZYHKKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21BrN2O3S2.ClH/c1-2-28-22(27)19-15-10-11-25(12-14-6-4-3-5-7-14)13-17(15)30-21(19)24-20(26)16-8-9-18(23)29-16;/h3-9H,2,10-13H2,1H3,(H,24,26);1H.

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

ethyl 6-benzyl-2-[(5-bromothiophene-2-carbonyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate;hydrochloride has a molecular weight of 541.92 g/mol, XLogP of 5.98, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 6-benzyl-2-[(5-bromothiophene-2-carbonyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate;hydrochloride is sourced from PubChem (CID 44973337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).