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

C21H21N3O4S3 — CID 16949188

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

ethyl 2-[(2-acetylsulfanylacetyl)amino]-3-(1,3-benzothiazol-2-yl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate (PubChem CID 16949188) has the molecular formula C21H21N3O4S3 and a molecular weight of 475.62 g/mol. Its IUPAC name is ethyl 2-[(2-acetylsulfanylacetyl)amino]-3-(1,3-benzothiazol-2-yl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl 2-[(2-acetylsulfanylacetyl)amino]-3-(1,3-benzothiazol-2-yl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
• PubChem CID: 16949188
• Molecular Formula: C21H21N3O4S3
• Molecular Weight: 475.62 g/mol
• Exact Mass: 475.07
• IUPAC Name: ethyl 2-[(2-acetylsulfanylacetyl)amino]-3-(1,3-benzothiazol-2-yl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
• SMILES: CCOC(=O)N1CCc2c(sc(NC(=O)CSC(C)=O)c2-c2nc3ccccc3s2)C1
• InChI: InChI=1S/C21H21N3O4S3/c1-3-28-21(27)24-9-8-13-16(10-24)31-20(23-17(26)11-29-12(2)25)18(13)19-22-14-6-4-5-7-15(14)30-19/h4-7H,3,8-11H2,1-2H3,(H,23,26)
• InChIKey: IFFFFTLQJKALGZ-UHFFFAOYSA-N
• XLogP: 4.76
• TPSA: 88.60 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	475.62
LogP ≤ 5	4.76
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of ethyl 2-[(2-acetylsulfanylacetyl)amino]-3-(1,3-benzothiazol-2-yl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate (CID 16949188) is ethyl 2-[(2-acetylsulfanylacetyl)amino]-3-(1,3-benzothiazol-2-yl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate.

What is the SMILES notation for ethyl 2-[(2-acetylsulfanylacetyl)amino]-3-(1,3-benzothiazol-2-yl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate?

The canonical SMILES for ethyl 2-[(2-acetylsulfanylacetyl)amino]-3-(1,3-benzothiazol-2-yl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate is CCOC(=O)N1CCc2c(sc(NC(=O)CSC(C)=O)c2-c2nc3ccccc3s2)C1.

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

The InChIKey is IFFFFTLQJKALGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O4S3/c1-3-28-21(27)24-9-8-13-16(10-24)31-20(23-17(26)11-29-12(2)25)18(13)19-22-14-6-4-5-7-15(14)30-19/h4-7H,3,8-11H2,1-2H3,(H,23,26).

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

ethyl 2-[(2-acetylsulfanylacetyl)amino]-3-(1,3-benzothiazol-2-yl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate has a molecular weight of 475.62 g/mol, XLogP of 4.76, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[(2-acetylsulfanylacetyl)amino]-3-(1,3-benzothiazol-2-yl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate is sourced from PubChem (CID 16949188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).