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

C25H27ClN4O3S3 — CID 16806408

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

N-[3-(1,3-benzothiazol-2-yl)-6-ethyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-4-(dimethylsulfamoyl)benzamide;hydrochloride (PubChem CID 16806408) has the molecular formula C25H27ClN4O3S3 and a molecular weight of 563.17 g/mol. Its IUPAC name is N-[3-(1,3-benzothiazol-2-yl)-6-ethyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-4-(dimethylsulfamoyl)benzamide;hydrochloride.

Molecular Properties

• Compound Name: N-[3-(1,3-benzothiazol-2-yl)-6-ethyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-4-(dimethylsulfamoyl)benzamide;hydrochloride
• PubChem CID: 16806408
• Molecular Formula: C25H27ClN4O3S3
• Molecular Weight: 563.17 g/mol
• Exact Mass: 562.09
• IUPAC Name: N-[3-(1,3-benzothiazol-2-yl)-6-ethyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-4-(dimethylsulfamoyl)benzamide;hydrochloride
• SMILES: CCN1CCc2c(sc(NC(=O)c3ccc(S(=O)(=O)N(C)C)cc3)c2-c2nc3ccccc3s2)C1.Cl
• InChI: InChI=1S/C25H26N4O3S3.ClH/c1-4-29-14-13-18-21(15-29)34-25(22(18)24-26-19-7-5-6-8-20(19)33-24)27-23(30)16-9-11-17(12-10-16)35(31,32)28(2)3;/h5-12H,4,13-15H2,1-3H3,(H,27,30);1H
• InChIKey: VPQUNIBJCPILCK-UHFFFAOYSA-N
• XLogP: 5.33
• TPSA: 82.61 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	563.17
LogP ≤ 5	5.33
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of N-[3-(1,3-benzothiazol-2-yl)-6-ethyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-4-(dimethylsulfamoyl)benzamide;hydrochloride (CID 16806408) is N-[3-(1,3-benzothiazol-2-yl)-6-ethyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-4-(dimethylsulfamoyl)benzamide;hydrochloride.

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

The canonical SMILES for N-[3-(1,3-benzothiazol-2-yl)-6-ethyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-4-(dimethylsulfamoyl)benzamide;hydrochloride is CCN1CCc2c(sc(NC(=O)c3ccc(S(=O)(=O)N(C)C)cc3)c2-c2nc3ccccc3s2)C1.Cl.

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

The InChIKey is VPQUNIBJCPILCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N4O3S3.ClH/c1-4-29-14-13-18-21(15-29)34-25(22(18)24-26-19-7-5-6-8-20(19)33-24)27-23(30)16-9-11-17(12-10-16)35(31,32)28(2)3;/h5-12H,4,13-15H2,1-3H3,(H,27,30);1H.

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

N-[3-(1,3-benzothiazol-2-yl)-6-ethyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-4-(dimethylsulfamoyl)benzamide;hydrochloride has a molecular weight of 563.17 g/mol, XLogP of 5.33, 6 rotatable bonds, 1 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-ethyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-4-(dimethylsulfamoyl)benzamide;hydrochloride is sourced from PubChem (CID 16806408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).