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

C24H21N3O3S2 — CID 4231959

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

methyl 2-(1,3-benzothiazole-6-carbonylamino)-6-benzyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate (PubChem CID 4231959) has the molecular formula C24H21N3O3S2 and a molecular weight of 463.58 g/mol. Its IUPAC name is methyl 2-(1,3-benzothiazole-6-carbonylamino)-6-benzyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate.

Molecular Properties

• Compound Name: methyl 2-(1,3-benzothiazole-6-carbonylamino)-6-benzyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
• PubChem CID: 4231959
• Molecular Formula: C24H21N3O3S2
• Molecular Weight: 463.58 g/mol
• Exact Mass: 463.10
• IUPAC Name: methyl 2-(1,3-benzothiazole-6-carbonylamino)-6-benzyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
• SMILES: COC(=O)c1c(NC(=O)c2ccc3ncsc3c2)sc2c1CCN(Cc1ccccc1)C2
• InChI: InChI=1S/C24H21N3O3S2/c1-30-24(29)21-17-9-10-27(12-15-5-3-2-4-6-15)13-20(17)32-23(21)26-22(28)16-7-8-18-19(11-16)31-14-25-18/h2-8,11,14H,9-10,12-13H2,1H3,(H,26,28)
• InChIKey: LBUKGPJAKZUESG-UHFFFAOYSA-N
• XLogP: 4.95
• TPSA: 71.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	463.58
LogP ≤ 5	4.95
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)-6-benzyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate?

The IUPAC name of methyl 2-(1,3-benzothiazole-6-carbonylamino)-6-benzyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate (CID 4231959) is methyl 2-(1,3-benzothiazole-6-carbonylamino)-6-benzyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate.

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

The canonical SMILES for methyl 2-(1,3-benzothiazole-6-carbonylamino)-6-benzyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate is COC(=O)c1c(NC(=O)c2ccc3ncsc3c2)sc2c1CCN(Cc1ccccc1)C2.

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

The InChIKey is LBUKGPJAKZUESG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21N3O3S2/c1-30-24(29)21-17-9-10-27(12-15-5-3-2-4-6-15)13-20(17)32-23(21)26-22(28)16-7-8-18-19(11-16)31-14-25-18/h2-8,11,14H,9-10,12-13H2,1H3,(H,26,28).

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

methyl 2-(1,3-benzothiazole-6-carbonylamino)-6-benzyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate has a molecular weight of 463.58 g/mol, XLogP of 4.95, 5 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)-6-benzyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate is sourced from PubChem (CID 4231959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).