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

C28H23FN4O3S3 — CID 121041990

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

N-[3-(1,3-benzothiazol-2-yl)-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-3-[(4-fluorophenyl)sulfonylamino]benzamide (PubChem CID 121041990) has the molecular formula C28H23FN4O3S3 and a molecular weight of 578.72 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]-3-[(4-fluorophenyl)sulfonylamino]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]-3-[(4-fluorophenyl)sulfonylamino]benzamide
• PubChem CID: 121041990
• Molecular Formula: C28H23FN4O3S3
• Molecular Weight: 578.72 g/mol
• Exact Mass: 578.09
• IUPAC Name: N-[3-(1,3-benzothiazol-2-yl)-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-3-[(4-fluorophenyl)sulfonylamino]benzamide
• SMILES: CN1CCc2c(sc(NC(=O)c3cccc(NS(=O)(=O)c4ccc(F)cc4)c3)c2-c2nc3ccccc3s2)C1
• InChI: InChI=1S/C28H23FN4O3S3/c1-33-14-13-21-24(16-33)38-28(25(21)27-30-22-7-2-3-8-23(22)37-27)31-26(34)17-5-4-6-19(15-17)32-39(35,36)20-11-9-18(29)10-12-20/h2-12,15,32H,13-14,16H2,1H3,(H,31,34)
• InChIKey: VHWSVVQFZCUWCR-UHFFFAOYSA-N
• XLogP: 6.20
• TPSA: 91.40 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	578.72
LogP ≤ 5	6.20
H-Bond Donors ≤ 5	2
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]-3-[(4-fluorophenyl)sulfonylamino]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]-3-[(4-fluorophenyl)sulfonylamino]benzamide (CID 121041990) is N-[3-(1,3-benzothiazol-2-yl)-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-3-[(4-fluorophenyl)sulfonylamino]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]-3-[(4-fluorophenyl)sulfonylamino]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]-3-[(4-fluorophenyl)sulfonylamino]benzamide is CN1CCc2c(sc(NC(=O)c3cccc(NS(=O)(=O)c4ccc(F)cc4)c3)c2-c2nc3ccccc3s2)C1.

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]-3-[(4-fluorophenyl)sulfonylamino]benzamide?

The InChIKey is VHWSVVQFZCUWCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23FN4O3S3/c1-33-14-13-21-24(16-33)38-28(25(21)27-30-22-7-2-3-8-23(22)37-27)31-26(34)17-5-4-6-19(15-17)32-39(35,36)20-11-9-18(29)10-12-20/h2-12,15,32H,13-14,16H2,1H3,(H,31,34).

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]-3-[(4-fluorophenyl)sulfonylamino]benzamide?

N-[3-(1,3-benzothiazol-2-yl)-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-3-[(4-fluorophenyl)sulfonylamino]benzamide has a molecular weight of 578.72 g/mol, XLogP of 6.20, 6 rotatable bonds, 2 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]-3-[(4-fluorophenyl)sulfonylamino]benzamide is sourced from PubChem (CID 121041990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).