N-[3-(1,3-benzothiazol-2-yl)-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-4-[benzyl(ethyl)sulfamoyl]benzamide

C31H30N4O3S3 — CID 5192616

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

N-[3-(1,3-benzothiazol-2-yl)-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-4-[benzyl(ethyl)sulfamoyl]benzamide (PubChem CID 5192616) has the molecular formula C31H30N4O3S3 and a molecular weight of 602.81 g/mol. Its IUPAC name is N-[3-(1,3-benzothiazol-2-yl)-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-4-[benzyl(ethyl)sulfamoyl]benzamide.

Molecular Properties

• Compound Name: N-[3-(1,3-benzothiazol-2-yl)-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-4-[benzyl(ethyl)sulfamoyl]benzamide
• PubChem CID: 5192616
• Molecular Formula: C31H30N4O3S3
• Molecular Weight: 602.81 g/mol
• Exact Mass: 602.15
• IUPAC Name: N-[3-(1,3-benzothiazol-2-yl)-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-4-[benzyl(ethyl)sulfamoyl]benzamide
• SMILES: CCN(Cc1ccccc1)S(=O)(=O)c1ccc(C(=O)Nc2sc3c(c2-c2nc4ccccc4s2)CCN(C)C3)cc1
• InChI: InChI=1S/C31H30N4O3S3/c1-3-35(19-21-9-5-4-6-10-21)41(37,38)23-15-13-22(14-16-23)29(36)33-31-28(24-17-18-34(2)20-27(24)40-31)30-32-25-11-7-8-12-26(25)39-30/h4-16H,3,17-20H2,1-2H3,(H,33,36)
• InChIKey: WZFLCDBRWWENSV-UHFFFAOYSA-N
• XLogP: 6.48
• TPSA: 82.61 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	602.81
LogP ≤ 5	6.48
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-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-4-[benzyl(ethyl)sulfamoyl]benzamide?

The IUPAC name of N-[3-(1,3-benzothiazol-2-yl)-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-4-[benzyl(ethyl)sulfamoyl]benzamide (CID 5192616) is N-[3-(1,3-benzothiazol-2-yl)-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-4-[benzyl(ethyl)sulfamoyl]benzamide.

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

The canonical SMILES for N-[3-(1,3-benzothiazol-2-yl)-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-4-[benzyl(ethyl)sulfamoyl]benzamide is CCN(Cc1ccccc1)S(=O)(=O)c1ccc(C(=O)Nc2sc3c(c2-c2nc4ccccc4s2)CCN(C)C3)cc1.

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

The InChIKey is WZFLCDBRWWENSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30N4O3S3/c1-3-35(19-21-9-5-4-6-10-21)41(37,38)23-15-13-22(14-16-23)29(36)33-31-28(24-17-18-34(2)20-27(24)40-31)30-32-25-11-7-8-12-26(25)39-30/h4-16H,3,17-20H2,1-2H3,(H,33,36).

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

N-[3-(1,3-benzothiazol-2-yl)-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-4-[benzyl(ethyl)sulfamoyl]benzamide has a molecular weight of 602.81 g/mol, XLogP of 6.48, 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-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-4-[benzyl(ethyl)sulfamoyl]benzamide is sourced from PubChem (CID 5192616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).