methyl 6-benzyl-2-(naphthalene-2-carbonylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate;hydrochloride

C27H25ClN2O3S — CID 16806182

About methyl 6-benzyl-2-(naphthalene-2-carbonylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate;hydrochloride

methyl 6-benzyl-2-(naphthalene-2-carbonylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate;hydrochloride (PubChem CID 16806182) has the molecular formula C27H25ClN2O3S and a molecular weight of 493.03 g/mol. Its IUPAC name is methyl 6-benzyl-2-(naphthalene-2-carbonylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate;hydrochloride.

Molecular Properties

• Compound Name: methyl 6-benzyl-2-(naphthalene-2-carbonylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate;hydrochloride
• PubChem CID: 16806182
• Molecular Formula: C27H25ClN2O3S
• Molecular Weight: 493.03 g/mol
• Exact Mass: 492.13
• IUPAC Name: methyl 6-benzyl-2-(naphthalene-2-carbonylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate;hydrochloride
• SMILES: COC(=O)c1c(NC(=O)c2ccc3ccccc3c2)sc2c1CCN(Cc1ccccc1)C2.Cl
• InChI: InChI=1S/C27H24N2O3S.ClH/c1-32-27(31)24-22-13-14-29(16-18-7-3-2-4-8-18)17-23(22)33-26(24)28-25(30)21-12-11-19-9-5-6-10-20(19)15-21;/h2-12,15H,13-14,16-17H2,1H3,(H,28,30);1H
• InChIKey: HJHYSUGGQHAISG-UHFFFAOYSA-N
• XLogP: 5.92
• TPSA: 58.64 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	493.03
LogP ≤ 5	5.92
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of methyl 6-benzyl-2-(naphthalene-2-carbonylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate;hydrochloride (CID 16806182) is methyl 6-benzyl-2-(naphthalene-2-carbonylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate;hydrochloride.

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

The canonical SMILES for methyl 6-benzyl-2-(naphthalene-2-carbonylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate;hydrochloride is COC(=O)c1c(NC(=O)c2ccc3ccccc3c2)sc2c1CCN(Cc1ccccc1)C2.Cl.

What is the InChIKey of methyl 6-benzyl-2-(naphthalene-2-carbonylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate;hydrochloride?

The InChIKey is HJHYSUGGQHAISG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24N2O3S.ClH/c1-32-27(31)24-22-13-14-29(16-18-7-3-2-4-8-18)17-23(22)33-26(24)28-25(30)21-12-11-19-9-5-6-10-20(19)15-21;/h2-12,15H,13-14,16-17H2,1H3,(H,28,30);1H.

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

methyl 6-benzyl-2-(naphthalene-2-carbonylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate;hydrochloride has a molecular weight of 493.03 g/mol, XLogP of 5.92, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 6-benzyl-2-(naphthalene-2-carbonylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate;hydrochloride is sourced from PubChem (CID 16806182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).