ethyl (3S,8E)-7-amino-6-(benzenesulfonyl)-4-oxo-3-thiophen-2-yl-8-(thiophen-2-ylmethylidene)pyrrolo[2,1-c][1,4]thiazine-1-carboxylate

C25H20N2O5S4 — CID 124535853

About ethyl (3S,8E)-7-amino-6-(benzenesulfonyl)-4-oxo-3-thiophen-2-yl-8-(thiophen-2-ylmethylidene)pyrrolo[2,1-c][1,4]thiazine-1-carboxylate

ethyl (3S,8E)-7-amino-6-(benzenesulfonyl)-4-oxo-3-thiophen-2-yl-8-(thiophen-2-ylmethylidene)pyrrolo[2,1-c][1,4]thiazine-1-carboxylate (PubChem CID 124535853) has the molecular formula C25H20N2O5S4 and a molecular weight of 556.71 g/mol. Its IUPAC name is ethyl (3S,8E)-7-amino-6-(benzenesulfonyl)-4-oxo-3-thiophen-2-yl-8-(thiophen-2-ylmethylidene)pyrrolo[2,1-c][1,4]thiazine-1-carboxylate.

Molecular Properties

• Compound Name: ethyl (3S,8E)-7-amino-6-(benzenesulfonyl)-4-oxo-3-thiophen-2-yl-8-(thiophen-2-ylmethylidene)pyrrolo[2,1-c][1,4]thiazine-1-carboxylate
• PubChem CID: 124535853
• Molecular Formula: C25H20N2O5S4
• Molecular Weight: 556.71 g/mol
• Exact Mass: 556.03
• IUPAC Name: ethyl (3S,8E)-7-amino-6-(benzenesulfonyl)-4-oxo-3-thiophen-2-yl-8-(thiophen-2-ylmethylidene)pyrrolo[2,1-c][1,4]thiazine-1-carboxylate
• SMILES: CCOC(=O)C1=c2/c(=C/c3cccs3)c(N)c(S(=O)(=O)c3ccccc3)n2C(=O)[C@@H](c2cccs2)S1
• InChI: InChI=1S/C25H20N2O5S4/c1-2-32-25(29)22-20-17(14-15-8-6-12-33-15)19(26)24(36(30,31)16-9-4-3-5-10-16)27(20)23(28)21(35-22)18-11-7-13-34-18/h3-14,21H,2,26H2,1H3/b17-14+/t21-/m1/s1
• InChIKey: LVYCAIVUZYXHLI-PVGBUVFQSA-N
• XLogP: 3.65
• TPSA: 108.46 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	556.71
LogP ≤ 5	3.65
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of ethyl (3S,8E)-7-amino-6-(benzenesulfonyl)-4-oxo-3-thiophen-2-yl-8-(thiophen-2-ylmethylidene)pyrrolo[2,1-c][1,4]thiazine-1-carboxylate?

The IUPAC name of ethyl (3S,8E)-7-amino-6-(benzenesulfonyl)-4-oxo-3-thiophen-2-yl-8-(thiophen-2-ylmethylidene)pyrrolo[2,1-c][1,4]thiazine-1-carboxylate (CID 124535853) is ethyl (3S,8E)-7-amino-6-(benzenesulfonyl)-4-oxo-3-thiophen-2-yl-8-(thiophen-2-ylmethylidene)pyrrolo[2,1-c][1,4]thiazine-1-carboxylate.

What is the SMILES notation for ethyl (3S,8E)-7-amino-6-(benzenesulfonyl)-4-oxo-3-thiophen-2-yl-8-(thiophen-2-ylmethylidene)pyrrolo[2,1-c][1,4]thiazine-1-carboxylate?

The canonical SMILES for ethyl (3S,8E)-7-amino-6-(benzenesulfonyl)-4-oxo-3-thiophen-2-yl-8-(thiophen-2-ylmethylidene)pyrrolo[2,1-c][1,4]thiazine-1-carboxylate is CCOC(=O)C1=c2/c(=C/c3cccs3)c(N)c(S(=O)(=O)c3ccccc3)n2C(=O)[C@@H](c2cccs2)S1.

What is the InChIKey of ethyl (3S,8E)-7-amino-6-(benzenesulfonyl)-4-oxo-3-thiophen-2-yl-8-(thiophen-2-ylmethylidene)pyrrolo[2,1-c][1,4]thiazine-1-carboxylate?

The InChIKey is LVYCAIVUZYXHLI-PVGBUVFQSA-N. The full InChI is InChI=1S/C25H20N2O5S4/c1-2-32-25(29)22-20-17(14-15-8-6-12-33-15)19(26)24(36(30,31)16-9-4-3-5-10-16)27(20)23(28)21(35-22)18-11-7-13-34-18/h3-14,21H,2,26H2,1H3/b17-14+/t21-/m1/s1.

What are the key properties of ethyl (3S,8E)-7-amino-6-(benzenesulfonyl)-4-oxo-3-thiophen-2-yl-8-(thiophen-2-ylmethylidene)pyrrolo[2,1-c][1,4]thiazine-1-carboxylate?

ethyl (3S,8E)-7-amino-6-(benzenesulfonyl)-4-oxo-3-thiophen-2-yl-8-(thiophen-2-ylmethylidene)pyrrolo[2,1-c][1,4]thiazine-1-carboxylate has a molecular weight of 556.71 g/mol, XLogP of 3.65, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (3S,8E)-7-amino-6-(benzenesulfonyl)-4-oxo-3-thiophen-2-yl-8-(thiophen-2-ylmethylidene)pyrrolo[2,1-c][1,4]thiazine-1-carboxylate is sourced from PubChem (CID 124535853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).