N-[3-(1,3-benzothiazol-2-yl)-6-benzyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-4-[(4-methylphenyl)sulfonylamino]benzamide;hydrochloride

C35H31ClN4O3S3 — CID 121043994

About N-[3-(1,3-benzothiazol-2-yl)-6-benzyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-4-[(4-methylphenyl)sulfonylamino]benzamide;hydrochloride

N-[3-(1,3-benzothiazol-2-yl)-6-benzyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-4-[(4-methylphenyl)sulfonylamino]benzamide;hydrochloride (PubChem CID 121043994) has the molecular formula C35H31ClN4O3S3 and a molecular weight of 687.31 g/mol. Its IUPAC name is N-[3-(1,3-benzothiazol-2-yl)-6-benzyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-4-[(4-methylphenyl)sulfonylamino]benzamide;hydrochloride.

Molecular Properties

• Compound Name: N-[3-(1,3-benzothiazol-2-yl)-6-benzyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-4-[(4-methylphenyl)sulfonylamino]benzamide;hydrochloride
• PubChem CID: 121043994
• Molecular Formula: C35H31ClN4O3S3
• Molecular Weight: 687.31 g/mol
• Exact Mass: 686.12
• IUPAC Name: N-[3-(1,3-benzothiazol-2-yl)-6-benzyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-4-[(4-methylphenyl)sulfonylamino]benzamide;hydrochloride
• SMILES: Cc1ccc(S(=O)(=O)Nc2ccc(C(=O)Nc3sc4c(c3-c3nc5ccccc5s3)CCN(Cc3ccccc3)C4)cc2)cc1.Cl
• InChI: InChI=1S/C35H30N4O3S3.ClH/c1-23-11-17-27(18-12-23)45(41,42)38-26-15-13-25(14-16-26)33(40)37-35-32(34-36-29-9-5-6-10-30(29)43-34)28-19-20-39(22-31(28)44-35)21-24-7-3-2-4-8-24;/h2-18,38H,19-22H2,1H3,(H,37,40);1H
• InChIKey: RCQBXGUJPGJSOQ-UHFFFAOYSA-N
• XLogP: 8.37
• TPSA: 91.40 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	687.31
LogP ≤ 5	8.37
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[3-(1,3-benzothiazol-2-yl)-6-benzyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-4-[(4-methylphenyl)sulfonylamino]benzamide;hydrochloride?

The IUPAC name of N-[3-(1,3-benzothiazol-2-yl)-6-benzyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-4-[(4-methylphenyl)sulfonylamino]benzamide;hydrochloride (CID 121043994) is N-[3-(1,3-benzothiazol-2-yl)-6-benzyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-4-[(4-methylphenyl)sulfonylamino]benzamide;hydrochloride.

What is the SMILES notation for N-[3-(1,3-benzothiazol-2-yl)-6-benzyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-4-[(4-methylphenyl)sulfonylamino]benzamide;hydrochloride?

The canonical SMILES for N-[3-(1,3-benzothiazol-2-yl)-6-benzyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-4-[(4-methylphenyl)sulfonylamino]benzamide;hydrochloride is Cc1ccc(S(=O)(=O)Nc2ccc(C(=O)Nc3sc4c(c3-c3nc5ccccc5s3)CCN(Cc3ccccc3)C4)cc2)cc1.Cl.

What is the InChIKey of N-[3-(1,3-benzothiazol-2-yl)-6-benzyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-4-[(4-methylphenyl)sulfonylamino]benzamide;hydrochloride?

The InChIKey is RCQBXGUJPGJSOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H30N4O3S3.ClH/c1-23-11-17-27(18-12-23)45(41,42)38-26-15-13-25(14-16-26)33(40)37-35-32(34-36-29-9-5-6-10-30(29)43-34)28-19-20-39(22-31(28)44-35)21-24-7-3-2-4-8-24;/h2-18,38H,19-22H2,1H3,(H,37,40);1H.

What are the key properties of N-[3-(1,3-benzothiazol-2-yl)-6-benzyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-4-[(4-methylphenyl)sulfonylamino]benzamide;hydrochloride?

N-[3-(1,3-benzothiazol-2-yl)-6-benzyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-4-[(4-methylphenyl)sulfonylamino]benzamide;hydrochloride has a molecular weight of 687.31 g/mol, XLogP of 8.37, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-(1,3-benzothiazol-2-yl)-6-benzyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-4-[(4-methylphenyl)sulfonylamino]benzamide;hydrochloride is sourced from PubChem (CID 121043994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).