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

C29H28N4O5S3 — CID 43993812

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

methyl 3-(1,3-benzothiazol-2-yl)-2-[[4-[bis(prop-2-enyl)sulfamoyl]benzoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate (PubChem CID 43993812) has the molecular formula C29H28N4O5S3 and a molecular weight of 608.77 g/mol. Its IUPAC name is methyl 3-(1,3-benzothiazol-2-yl)-2-[[4-[bis(prop-2-enyl)sulfamoyl]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-[bis(prop-2-enyl)sulfamoyl]benzoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
• PubChem CID: 43993812
• Molecular Formula: C29H28N4O5S3
• Molecular Weight: 608.77 g/mol
• Exact Mass: 608.12
• IUPAC Name: methyl 3-(1,3-benzothiazol-2-yl)-2-[[4-[bis(prop-2-enyl)sulfamoyl]benzoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
• SMILES: C=CCN(CC=C)S(=O)(=O)c1ccc(C(=O)Nc2sc3c(c2-c2nc4ccccc4s2)CCN(C(=O)OC)C3)cc1
• InChI: InChI=1S/C29H28N4O5S3/c1-4-15-33(16-5-2)41(36,37)20-12-10-19(11-13-20)26(34)31-28-25(27-30-22-8-6-7-9-23(22)39-27)21-14-17-32(29(35)38-3)18-24(21)40-28/h4-13H,1-2,14-18H2,3H3,(H,31,34)
• InChIKey: XPZYXAJZRPBDJJ-UHFFFAOYSA-N
• XLogP: 5.76
• TPSA: 108.91 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	608.77
LogP ≤ 5	5.76
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 3-(1,3-benzothiazol-2-yl)-2-[[4-[bis(prop-2-enyl)sulfamoyl]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-[bis(prop-2-enyl)sulfamoyl]benzoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate (CID 43993812) is methyl 3-(1,3-benzothiazol-2-yl)-2-[[4-[bis(prop-2-enyl)sulfamoyl]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-[bis(prop-2-enyl)sulfamoyl]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-[bis(prop-2-enyl)sulfamoyl]benzoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate is C=CCN(CC=C)S(=O)(=O)c1ccc(C(=O)Nc2sc3c(c2-c2nc4ccccc4s2)CCN(C(=O)OC)C3)cc1.

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

The InChIKey is XPZYXAJZRPBDJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28N4O5S3/c1-4-15-33(16-5-2)41(36,37)20-12-10-19(11-13-20)26(34)31-28-25(27-30-22-8-6-7-9-23(22)39-27)21-14-17-32(29(35)38-3)18-24(21)40-28/h4-13H,1-2,14-18H2,3H3,(H,31,34).

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

methyl 3-(1,3-benzothiazol-2-yl)-2-[[4-[bis(prop-2-enyl)sulfamoyl]benzoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate has a molecular weight of 608.77 g/mol, XLogP of 5.76, 9 rotatable bonds, 1 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-[bis(prop-2-enyl)sulfamoyl]benzoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate is sourced from PubChem (CID 43993812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).