methyl 2-(1,3-benzothiazole-6-carbonylamino)-3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate

C18H14N4O3S2 — CID 7589124

About methyl 2-(1,3-benzothiazole-6-carbonylamino)-3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate

methyl 2-(1,3-benzothiazole-6-carbonylamino)-3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate (PubChem CID 7589124) has the molecular formula C18H14N4O3S2 and a molecular weight of 398.47 g/mol. Its IUPAC name is methyl 2-(1,3-benzothiazole-6-carbonylamino)-3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate.

Molecular Properties

• Compound Name: methyl 2-(1,3-benzothiazole-6-carbonylamino)-3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
• PubChem CID: 7589124
• Molecular Formula: C18H14N4O3S2
• Molecular Weight: 398.47 g/mol
• Exact Mass: 398.05
• IUPAC Name: methyl 2-(1,3-benzothiazole-6-carbonylamino)-3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
• SMILES: COC(=O)N1CCc2c(sc(NC(=O)c3ccc4ncsc4c3)c2C#N)C1
• InChI: InChI=1S/C18H14N4O3S2/c1-25-18(24)22-5-4-11-12(7-19)17(27-15(11)8-22)21-16(23)10-2-3-13-14(6-10)26-9-20-13/h2-3,6,9H,4-5,8H2,1H3,(H,21,23)
• InChIKey: MKZOEBMQLZXTLS-UHFFFAOYSA-N
• XLogP: 3.61
• TPSA: 95.32 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 2
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	398.47
LogP ≤ 5	3.61
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of methyl 2-(1,3-benzothiazole-6-carbonylamino)-3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate?

The IUPAC name of methyl 2-(1,3-benzothiazole-6-carbonylamino)-3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate (CID 7589124) is methyl 2-(1,3-benzothiazole-6-carbonylamino)-3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate.

What is the SMILES notation for methyl 2-(1,3-benzothiazole-6-carbonylamino)-3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate?

The canonical SMILES for methyl 2-(1,3-benzothiazole-6-carbonylamino)-3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate is COC(=O)N1CCc2c(sc(NC(=O)c3ccc4ncsc4c3)c2C#N)C1.

What is the InChIKey of methyl 2-(1,3-benzothiazole-6-carbonylamino)-3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate?

The InChIKey is MKZOEBMQLZXTLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14N4O3S2/c1-25-18(24)22-5-4-11-12(7-19)17(27-15(11)8-22)21-16(23)10-2-3-13-14(6-10)26-9-20-13/h2-3,6,9H,4-5,8H2,1H3,(H,21,23).

What are the key properties of methyl 2-(1,3-benzothiazole-6-carbonylamino)-3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate?

methyl 2-(1,3-benzothiazole-6-carbonylamino)-3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate has a molecular weight of 398.47 g/mol, XLogP of 3.61, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-(1,3-benzothiazole-6-carbonylamino)-3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate is sourced from PubChem (CID 7589124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).