methyl 3-(1,3-benzothiazol-2-yl)-2-[[4-[(4-fluorophenyl)sulfonylamino]benzoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate

C29H23FN4O5S3 — CID 43993897

About methyl 3-(1,3-benzothiazol-2-yl)-2-[[4-[(4-fluorophenyl)sulfonylamino]benzoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate

methyl 3-(1,3-benzothiazol-2-yl)-2-[[4-[(4-fluorophenyl)sulfonylamino]benzoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate (PubChem CID 43993897) has the molecular formula C29H23FN4O5S3 and a molecular weight of 622.73 g/mol. Its IUPAC name is methyl 3-(1,3-benzothiazol-2-yl)-2-[[4-[(4-fluorophenyl)sulfonylamino]benzoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate.

Molecular Properties

• Compound Name: methyl 3-(1,3-benzothiazol-2-yl)-2-[[4-[(4-fluorophenyl)sulfonylamino]benzoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
• PubChem CID: 43993897
• Molecular Formula: C29H23FN4O5S3
• Molecular Weight: 622.73 g/mol
• Exact Mass: 622.08
• IUPAC Name: methyl 3-(1,3-benzothiazol-2-yl)-2-[[4-[(4-fluorophenyl)sulfonylamino]benzoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
• SMILES: COC(=O)N1CCc2c(sc(NC(=O)c3ccc(NS(=O)(=O)c4ccc(F)cc4)cc3)c2-c2nc3ccccc3s2)C1
• InChI: InChI=1S/C29H23FN4O5S3/c1-39-29(36)34-15-14-21-24(16-34)41-28(25(21)27-31-22-4-2-3-5-23(22)40-27)32-26(35)17-6-10-19(11-7-17)33-42(37,38)20-12-8-18(30)9-13-20/h2-13,33H,14-16H2,1H3,(H,32,35)
• InChIKey: GYNJRNYZBOEILS-UHFFFAOYSA-N
• XLogP: 6.34
• TPSA: 117.70 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	622.73
LogP ≤ 5	6.34
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of methyl 3-(1,3-benzothiazol-2-yl)-2-[[4-[(4-fluorophenyl)sulfonylamino]benzoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate?

The IUPAC name of methyl 3-(1,3-benzothiazol-2-yl)-2-[[4-[(4-fluorophenyl)sulfonylamino]benzoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate (CID 43993897) is methyl 3-(1,3-benzothiazol-2-yl)-2-[[4-[(4-fluorophenyl)sulfonylamino]benzoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate.

What is the SMILES notation for methyl 3-(1,3-benzothiazol-2-yl)-2-[[4-[(4-fluorophenyl)sulfonylamino]benzoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate?

The canonical SMILES for methyl 3-(1,3-benzothiazol-2-yl)-2-[[4-[(4-fluorophenyl)sulfonylamino]benzoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate is COC(=O)N1CCc2c(sc(NC(=O)c3ccc(NS(=O)(=O)c4ccc(F)cc4)cc3)c2-c2nc3ccccc3s2)C1.

What is the InChIKey of methyl 3-(1,3-benzothiazol-2-yl)-2-[[4-[(4-fluorophenyl)sulfonylamino]benzoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate?

The InChIKey is GYNJRNYZBOEILS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H23FN4O5S3/c1-39-29(36)34-15-14-21-24(16-34)41-28(25(21)27-31-22-4-2-3-5-23(22)40-27)32-26(35)17-6-10-19(11-7-17)33-42(37,38)20-12-8-18(30)9-13-20/h2-13,33H,14-16H2,1H3,(H,32,35).

What are the key properties of methyl 3-(1,3-benzothiazol-2-yl)-2-[[4-[(4-fluorophenyl)sulfonylamino]benzoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate?

methyl 3-(1,3-benzothiazol-2-yl)-2-[[4-[(4-fluorophenyl)sulfonylamino]benzoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate has a molecular weight of 622.73 g/mol, XLogP of 6.34, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-(1,3-benzothiazol-2-yl)-2-[[4-[(4-fluorophenyl)sulfonylamino]benzoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate is sourced from PubChem (CID 43993897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).