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

C28H32N4O3S3 — CID 4049083

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

N-[3-(1,3-benzothiazol-2-yl)-6-ethyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-4-[butyl(methyl)sulfamoyl]benzamide (PubChem CID 4049083) has the molecular formula C28H32N4O3S3 and a molecular weight of 568.79 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-[butyl(methyl)sulfamoyl]benzamide.

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-[butyl(methyl)sulfamoyl]benzamide
• PubChem CID: 4049083
• Molecular Formula: C28H32N4O3S3
• Molecular Weight: 568.79 g/mol
• Exact Mass: 568.16
• IUPAC Name: N-[3-(1,3-benzothiazol-2-yl)-6-ethyl-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(CC)C3)cc1
• InChI: InChI=1S/C28H32N4O3S3/c1-4-6-16-31(3)38(34,35)20-13-11-19(12-14-20)26(33)30-28-25(21-15-17-32(5-2)18-24(21)37-28)27-29-22-9-7-8-10-23(22)36-27/h7-14H,4-6,15-18H2,1-3H3,(H,30,33)
• InChIKey: MFQWUYNJFOKOFQ-UHFFFAOYSA-N
• XLogP: 6.08
• TPSA: 82.61 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	568.79
LogP ≤ 5	6.08
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-[butyl(methyl)sulfamoyl]benzamide?

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-[butyl(methyl)sulfamoyl]benzamide (CID 4049083) is N-[3-(1,3-benzothiazol-2-yl)-6-ethyl-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-ethyl-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-ethyl-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(CC)C3)cc1.

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-[butyl(methyl)sulfamoyl]benzamide?

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

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-[butyl(methyl)sulfamoyl]benzamide?

N-[3-(1,3-benzothiazol-2-yl)-6-ethyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-4-[butyl(methyl)sulfamoyl]benzamide has a molecular weight of 568.79 g/mol, XLogP of 6.08, 9 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-[butyl(methyl)sulfamoyl]benzamide is sourced from PubChem (CID 4049083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).