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

C26H25N3O3S3 — CID 43993880

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

methyl 3-(1,3-benzothiazol-2-yl)-2-[3-(4-methylphenyl)sulfanylpropanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate (PubChem CID 43993880) has the molecular formula C26H25N3O3S3 and a molecular weight of 523.71 g/mol. Its IUPAC name is methyl 3-(1,3-benzothiazol-2-yl)-2-[3-(4-methylphenyl)sulfanylpropanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate.

Molecular Properties

• Compound Name: methyl 3-(1,3-benzothiazol-2-yl)-2-[3-(4-methylphenyl)sulfanylpropanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
• PubChem CID: 43993880
• Molecular Formula: C26H25N3O3S3
• Molecular Weight: 523.71 g/mol
• Exact Mass: 523.11
• IUPAC Name: methyl 3-(1,3-benzothiazol-2-yl)-2-[3-(4-methylphenyl)sulfanylpropanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
• SMILES: COC(=O)N1CCc2c(sc(NC(=O)CCSc3ccc(C)cc3)c2-c2nc3ccccc3s2)C1
• InChI: InChI=1S/C26H25N3O3S3/c1-16-7-9-17(10-8-16)33-14-12-22(30)28-25-23(24-27-19-5-3-4-6-20(19)34-24)18-11-13-29(26(31)32-2)15-21(18)35-25/h3-10H,11-15H2,1-2H3,(H,28,30)
• InChIKey: CWBQVXNWEIHPFF-UHFFFAOYSA-N
• XLogP: 6.58
• TPSA: 71.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	523.71
LogP ≤ 5	6.58
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-(4-methylphenyl)sulfanylpropanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate?

The IUPAC name of methyl 3-(1,3-benzothiazol-2-yl)-2-[3-(4-methylphenyl)sulfanylpropanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate (CID 43993880) is methyl 3-(1,3-benzothiazol-2-yl)-2-[3-(4-methylphenyl)sulfanylpropanoylamino]-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-(4-methylphenyl)sulfanylpropanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate?

The canonical SMILES for methyl 3-(1,3-benzothiazol-2-yl)-2-[3-(4-methylphenyl)sulfanylpropanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate is COC(=O)N1CCc2c(sc(NC(=O)CCSc3ccc(C)cc3)c2-c2nc3ccccc3s2)C1.

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

The InChIKey is CWBQVXNWEIHPFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25N3O3S3/c1-16-7-9-17(10-8-16)33-14-12-22(30)28-25-23(24-27-19-5-3-4-6-20(19)34-24)18-11-13-29(26(31)32-2)15-21(18)35-25/h3-10H,11-15H2,1-2H3,(H,28,30).

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

methyl 3-(1,3-benzothiazol-2-yl)-2-[3-(4-methylphenyl)sulfanylpropanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate has a molecular weight of 523.71 g/mol, XLogP of 6.58, 6 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-(4-methylphenyl)sulfanylpropanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate is sourced from PubChem (CID 43993880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).