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

C24H21N3O3S3 — CID 43993904

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

methyl 3-(1,3-benzothiazol-2-yl)-2-[(3-methylsulfanylbenzoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate (PubChem CID 43993904) has the molecular formula C24H21N3O3S3 and a molecular weight of 495.65 g/mol. Its IUPAC name is methyl 3-(1,3-benzothiazol-2-yl)-2-[(3-methylsulfanylbenzoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate.

Molecular Properties

• Compound Name: methyl 3-(1,3-benzothiazol-2-yl)-2-[(3-methylsulfanylbenzoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
• PubChem CID: 43993904
• Molecular Formula: C24H21N3O3S3
• Molecular Weight: 495.65 g/mol
• Exact Mass: 495.07
• IUPAC Name: methyl 3-(1,3-benzothiazol-2-yl)-2-[(3-methylsulfanylbenzoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
• SMILES: COC(=O)N1CCc2c(sc(NC(=O)c3cccc(SC)c3)c2-c2nc3ccccc3s2)C1
• InChI: InChI=1S/C24H21N3O3S3/c1-30-24(29)27-11-10-16-19(13-27)33-23(26-21(28)14-6-5-7-15(12-14)31-2)20(16)22-25-17-8-3-4-9-18(17)32-22/h3-9,12H,10-11,13H2,1-2H3,(H,26,28)
• InChIKey: JWNCCDMMYHKBGA-UHFFFAOYSA-N
• XLogP: 6.12
• TPSA: 71.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	495.65
LogP ≤ 5	6.12
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of methyl 3-(1,3-benzothiazol-2-yl)-2-[(3-methylsulfanylbenzoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate (CID 43993904) is methyl 3-(1,3-benzothiazol-2-yl)-2-[(3-methylsulfanylbenzoyl)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-[(3-methylsulfanylbenzoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate?

The canonical SMILES for methyl 3-(1,3-benzothiazol-2-yl)-2-[(3-methylsulfanylbenzoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate is COC(=O)N1CCc2c(sc(NC(=O)c3cccc(SC)c3)c2-c2nc3ccccc3s2)C1.

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

The InChIKey is JWNCCDMMYHKBGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21N3O3S3/c1-30-24(29)27-11-10-16-19(13-27)33-23(26-21(28)14-6-5-7-15(12-14)31-2)20(16)22-25-17-8-3-4-9-18(17)32-22/h3-9,12H,10-11,13H2,1-2H3,(H,26,28).

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

methyl 3-(1,3-benzothiazol-2-yl)-2-[(3-methylsulfanylbenzoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate has a molecular weight of 495.65 g/mol, XLogP of 6.12, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-(1,3-benzothiazol-2-yl)-2-[(3-methylsulfanylbenzoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate is sourced from PubChem (CID 43993904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).