ethyl 3-(1,3-benzothiazol-2-yl)-2-[3-(4-chlorophenyl)sulfonylpropanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate

C26H24ClN3O5S3 — CID 44994765

About ethyl 3-(1,3-benzothiazol-2-yl)-2-[3-(4-chlorophenyl)sulfonylpropanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate

ethyl 3-(1,3-benzothiazol-2-yl)-2-[3-(4-chlorophenyl)sulfonylpropanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate (PubChem CID 44994765) has the molecular formula C26H24ClN3O5S3 and a molecular weight of 590.15 g/mol. Its IUPAC name is ethyl 3-(1,3-benzothiazol-2-yl)-2-[3-(4-chlorophenyl)sulfonylpropanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl 3-(1,3-benzothiazol-2-yl)-2-[3-(4-chlorophenyl)sulfonylpropanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
• PubChem CID: 44994765
• Molecular Formula: C26H24ClN3O5S3
• Molecular Weight: 590.15 g/mol
• Exact Mass: 589.06
• IUPAC Name: ethyl 3-(1,3-benzothiazol-2-yl)-2-[3-(4-chlorophenyl)sulfonylpropanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
• SMILES: CCOC(=O)N1CCc2c(sc(NC(=O)CCS(=O)(=O)c3ccc(Cl)cc3)c2-c2nc3ccccc3s2)C1
• InChI: InChI=1S/C26H24ClN3O5S3/c1-2-35-26(32)30-13-11-18-21(15-30)37-25(23(18)24-28-19-5-3-4-6-20(19)36-24)29-22(31)12-14-38(33,34)17-9-7-16(27)8-10-17/h3-10H,2,11-15H2,1H3,(H,29,31)
• InChIKey: GXPGIJKJPVFXBS-UHFFFAOYSA-N
• XLogP: 6.00
• TPSA: 105.67 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	590.15
LogP ≤ 5	6.00
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(1,3-benzothiazol-2-yl)-2-[3-(4-chlorophenyl)sulfonylpropanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate?

The IUPAC name of ethyl 3-(1,3-benzothiazol-2-yl)-2-[3-(4-chlorophenyl)sulfonylpropanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate (CID 44994765) is ethyl 3-(1,3-benzothiazol-2-yl)-2-[3-(4-chlorophenyl)sulfonylpropanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate.

What is the SMILES notation for ethyl 3-(1,3-benzothiazol-2-yl)-2-[3-(4-chlorophenyl)sulfonylpropanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate?

The canonical SMILES for ethyl 3-(1,3-benzothiazol-2-yl)-2-[3-(4-chlorophenyl)sulfonylpropanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate is CCOC(=O)N1CCc2c(sc(NC(=O)CCS(=O)(=O)c3ccc(Cl)cc3)c2-c2nc3ccccc3s2)C1.

What is the InChIKey of ethyl 3-(1,3-benzothiazol-2-yl)-2-[3-(4-chlorophenyl)sulfonylpropanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate?

The InChIKey is GXPGIJKJPVFXBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24ClN3O5S3/c1-2-35-26(32)30-13-11-18-21(15-30)37-25(23(18)24-28-19-5-3-4-6-20(19)36-24)29-22(31)12-14-38(33,34)17-9-7-16(27)8-10-17/h3-10H,2,11-15H2,1H3,(H,29,31).

What are the key properties of ethyl 3-(1,3-benzothiazol-2-yl)-2-[3-(4-chlorophenyl)sulfonylpropanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate?

ethyl 3-(1,3-benzothiazol-2-yl)-2-[3-(4-chlorophenyl)sulfonylpropanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate has a molecular weight of 590.15 g/mol, XLogP of 6.00, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 3-(1,3-benzothiazol-2-yl)-2-[3-(4-chlorophenyl)sulfonylpropanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate is sourced from PubChem (CID 44994765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).