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

C28H33ClN4O3S3 — CID 16806407

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

N-[3-(1,3-benzothiazol-2-yl)-6-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-4-(diethylsulfamoyl)benzamide;hydrochloride (PubChem CID 16806407) has the molecular formula C28H33ClN4O3S3 and a molecular weight of 605.25 g/mol. Its IUPAC name is N-[3-(1,3-benzothiazol-2-yl)-6-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-4-(diethylsulfamoyl)benzamide;hydrochloride.

Molecular Properties

• Compound Name: N-[3-(1,3-benzothiazol-2-yl)-6-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-4-(diethylsulfamoyl)benzamide;hydrochloride
• PubChem CID: 16806407
• Molecular Formula: C28H33ClN4O3S3
• Molecular Weight: 605.25 g/mol
• Exact Mass: 604.14
• IUPAC Name: N-[3-(1,3-benzothiazol-2-yl)-6-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-4-(diethylsulfamoyl)benzamide;hydrochloride
• SMILES: CCN(CC)S(=O)(=O)c1ccc(C(=O)Nc2sc3c(c2-c2nc4ccccc4s2)CCN(C(C)C)C3)cc1.Cl
• InChI: InChI=1S/C28H32N4O3S3.ClH/c1-5-32(6-2)38(34,35)20-13-11-19(12-14-20)26(33)30-28-25(27-29-22-9-7-8-10-23(22)36-27)21-15-16-31(18(3)4)17-24(21)37-28;/h7-14,18H,5-6,15-17H2,1-4H3,(H,30,33);1H
• InChIKey: IUPIACYUYSOPTE-UHFFFAOYSA-N
• XLogP: 6.50
• TPSA: 82.61 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	605.25
LogP ≤ 5	6.50
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-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-4-(diethylsulfamoyl)benzamide;hydrochloride?

The IUPAC name of N-[3-(1,3-benzothiazol-2-yl)-6-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-4-(diethylsulfamoyl)benzamide;hydrochloride (CID 16806407) is N-[3-(1,3-benzothiazol-2-yl)-6-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-4-(diethylsulfamoyl)benzamide;hydrochloride.

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

The canonical SMILES for N-[3-(1,3-benzothiazol-2-yl)-6-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-4-(diethylsulfamoyl)benzamide;hydrochloride is CCN(CC)S(=O)(=O)c1ccc(C(=O)Nc2sc3c(c2-c2nc4ccccc4s2)CCN(C(C)C)C3)cc1.Cl.

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

The InChIKey is IUPIACYUYSOPTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32N4O3S3.ClH/c1-5-32(6-2)38(34,35)20-13-11-19(12-14-20)26(33)30-28-25(27-29-22-9-7-8-10-23(22)36-27)21-15-16-31(18(3)4)17-24(21)37-28;/h7-14,18H,5-6,15-17H2,1-4H3,(H,30,33);1H.

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

N-[3-(1,3-benzothiazol-2-yl)-6-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-4-(diethylsulfamoyl)benzamide;hydrochloride has a molecular weight of 605.25 g/mol, XLogP of 6.50, 8 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-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-4-(diethylsulfamoyl)benzamide;hydrochloride is sourced from PubChem (CID 16806407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).