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

C29H34N4O3S3 — CID 4129352

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

N-[3-(1,3-benzothiazol-2-yl)-6-propyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-4-[butyl(methyl)sulfamoyl]benzamide (PubChem CID 4129352) has the molecular formula C29H34N4O3S3 and a molecular weight of 582.82 g/mol. Its IUPAC name is N-[3-(1,3-benzothiazol-2-yl)-6-propyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-4-[butyl(methyl)sulfamoyl]benzamide.

Molecular Properties

• Compound Name: N-[3-(1,3-benzothiazol-2-yl)-6-propyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-4-[butyl(methyl)sulfamoyl]benzamide
• PubChem CID: 4129352
• Molecular Formula: C29H34N4O3S3
• Molecular Weight: 582.82 g/mol
• Exact Mass: 582.18
• IUPAC Name: N-[3-(1,3-benzothiazol-2-yl)-6-propyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-4-[butyl(methyl)sulfamoyl]benzamide
• SMILES: CCCCN(C)S(=O)(=O)c1ccc(C(=O)Nc2sc3c(c2-c2nc4ccccc4s2)CCN(CCC)C3)cc1
• InChI: InChI=1S/C29H34N4O3S3/c1-4-6-17-32(3)39(35,36)21-13-11-20(12-14-21)27(34)31-29-26(28-30-23-9-7-8-10-24(23)37-28)22-15-18-33(16-5-2)19-25(22)38-29/h7-14H,4-6,15-19H2,1-3H3,(H,31,34)
• InChIKey: GDNWNVCPKGSXLV-UHFFFAOYSA-N
• XLogP: 6.47
• TPSA: 82.61 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	582.82
LogP ≤ 5	6.47
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-propyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-4-[butyl(methyl)sulfamoyl]benzamide?

The IUPAC name of N-[3-(1,3-benzothiazol-2-yl)-6-propyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-4-[butyl(methyl)sulfamoyl]benzamide (CID 4129352) is N-[3-(1,3-benzothiazol-2-yl)-6-propyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-4-[butyl(methyl)sulfamoyl]benzamide.

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

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

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

The InChIKey is GDNWNVCPKGSXLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34N4O3S3/c1-4-6-17-32(3)39(35,36)21-13-11-20(12-14-21)27(34)31-29-26(28-30-23-9-7-8-10-24(23)37-28)22-15-18-33(16-5-2)19-25(22)38-29/h7-14H,4-6,15-19H2,1-3H3,(H,31,34).

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

N-[3-(1,3-benzothiazol-2-yl)-6-propyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-4-[butyl(methyl)sulfamoyl]benzamide has a molecular weight of 582.82 g/mol, XLogP of 6.47, 10 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-propyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-4-[butyl(methyl)sulfamoyl]benzamide is sourced from PubChem (CID 4129352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).