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

C30H32N4O6S3 — CID 43947160

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

ethyl 3-(1,3-benzothiazol-2-yl)-2-[[4-[methyl(oxolan-2-ylmethyl)sulfamoyl]benzoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate (PubChem CID 43947160) has the molecular formula C30H32N4O6S3 and a molecular weight of 640.81 g/mol. Its IUPAC name is ethyl 3-(1,3-benzothiazol-2-yl)-2-[[4-[methyl(oxolan-2-ylmethyl)sulfamoyl]benzoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl 3-(1,3-benzothiazol-2-yl)-2-[[4-[methyl(oxolan-2-ylmethyl)sulfamoyl]benzoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
• PubChem CID: 43947160
• Molecular Formula: C30H32N4O6S3
• Molecular Weight: 640.81 g/mol
• Exact Mass: 640.15
• IUPAC Name: ethyl 3-(1,3-benzothiazol-2-yl)-2-[[4-[methyl(oxolan-2-ylmethyl)sulfamoyl]benzoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
• SMILES: CCOC(=O)N1CCc2c(sc(NC(=O)c3ccc(S(=O)(=O)N(C)CC4CCCO4)cc3)c2-c2nc3ccccc3s2)C1
• InChI: InChI=1S/C30H32N4O6S3/c1-3-39-30(36)34-15-14-22-25(18-34)42-29(26(22)28-31-23-8-4-5-9-24(23)41-28)32-27(35)19-10-12-21(13-11-19)43(37,38)33(2)17-20-7-6-16-40-20/h4-5,8-13,20H,3,6-7,14-18H2,1-2H3,(H,32,35)
• InChIKey: MMCZBONCNMRYBD-UHFFFAOYSA-N
• XLogP: 5.59
• TPSA: 118.14 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	640.81
LogP ≤ 5	5.59
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of ethyl 3-(1,3-benzothiazol-2-yl)-2-[[4-[methyl(oxolan-2-ylmethyl)sulfamoyl]benzoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate (CID 43947160) is ethyl 3-(1,3-benzothiazol-2-yl)-2-[[4-[methyl(oxolan-2-ylmethyl)sulfamoyl]benzoyl]amino]-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-[[4-[methyl(oxolan-2-ylmethyl)sulfamoyl]benzoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate?

The canonical SMILES for ethyl 3-(1,3-benzothiazol-2-yl)-2-[[4-[methyl(oxolan-2-ylmethyl)sulfamoyl]benzoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate is CCOC(=O)N1CCc2c(sc(NC(=O)c3ccc(S(=O)(=O)N(C)CC4CCCO4)cc3)c2-c2nc3ccccc3s2)C1.

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

The InChIKey is MMCZBONCNMRYBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32N4O6S3/c1-3-39-30(36)34-15-14-22-25(18-34)42-29(26(22)28-31-23-8-4-5-9-24(23)41-28)32-27(35)19-10-12-21(13-11-19)43(37,38)33(2)17-20-7-6-16-40-20/h4-5,8-13,20H,3,6-7,14-18H2,1-2H3,(H,32,35).

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

ethyl 3-(1,3-benzothiazol-2-yl)-2-[[4-[methyl(oxolan-2-ylmethyl)sulfamoyl]benzoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate has a molecular weight of 640.81 g/mol, XLogP of 5.59, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 3-(1,3-benzothiazol-2-yl)-2-[[4-[methyl(oxolan-2-ylmethyl)sulfamoyl]benzoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate is sourced from PubChem (CID 43947160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).