1-O-ethyl 6-O-methyl (3R,8E)-7-amino-4-oxo-3-thiophen-2-yl-8-(thiophen-2-ylmethylidene)pyrrolo[2,1-c][1,4]thiazine-1,6-dicarboxylate

C21H18N2O5S3 — CID 2221995

IUPAC1-O-ethyl 6-O-methyl (3R,8E)-7-amino-4-oxo-3-thiophen-2-yl-8-(thiophen-2-ylmethylidene)pyrrolo[2,1-c][1,4]thiazine-1,6-dicarboxylate
SMILESCCOC(=O)C1=c2/c(=C/c3cccs3)c(N)c(C(=O)OC)n2C(=O)[C@H](c2cccs2)S1
InChIInChI=1S/C21H18N2O5S3/c1-3-28-21(26)18-15-12(10-11-6-4-8-29-11)14(22)16(20(25)27-2)23(15)19(24)17(31-18)13-7-5-9-30-13/h4-10,17H,3,22H2,1-2H3/b12-10+/t17-/m0/s1
InChIKeyJWAUOKWFJJYEMK-JICACKBISA-N
MW474.59 g/mol
LogP2.61
Rot. Bonds5

About 1-O-ethyl 6-O-methyl (3R,8E)-7-amino-4-oxo-3-thiophen-2-yl-8-(thiophen-2-ylmethylidene)pyrrolo[2,1-c][1,4]thiazine-1,6-dicarboxylate

1-O-ethyl 6-O-methyl (3R,8E)-7-amino-4-oxo-3-thiophen-2-yl-8-(thiophen-2-ylmethylidene)pyrrolo[2,1-c][1,4]thiazine-1,6-dicarboxylate (PubChem CID 2221995) has the molecular formula C21H18N2O5S3 and a molecular weight of 474.59 g/mol. Its IUPAC name is 1-O-ethyl 6-O-methyl (3R,8E)-7-amino-4-oxo-3-thiophen-2-yl-8-(thiophen-2-ylmethylidene)pyrrolo[2,1-c][1,4]thiazine-1,6-dicarboxylate.

Molecular Properties

Compound Name1-O-ethyl 6-O-methyl (3R,8E)-7-amino-4-oxo-3-thiophen-2-yl-8-(thiophen-2-ylmethylidene)pyrrolo[2,1-c][1,4]thiazine-1,6-dicarboxylate
PubChem CID2221995
Molecular FormulaC21H18N2O5S3
Molecular Weight474.59 g/mol
Exact Mass474.04
IUPAC Name1-O-ethyl 6-O-methyl (3R,8E)-7-amino-4-oxo-3-thiophen-2-yl-8-(thiophen-2-ylmethylidene)pyrrolo[2,1-c][1,4]thiazine-1,6-dicarboxylate
SMILESCCOC(=O)C1=c2/c(=C/c3cccs3)c(N)c(C(=O)OC)n2C(=O)[C@H](c2cccs2)S1
InChIInChI=1S/C21H18N2O5S3/c1-3-28-21(26)18-15-12(10-11-6-4-8-29-11)14(22)16(20(25)27-2)23(15)19(24)17(31-18)13-7-5-9-30-13/h4-10,17H,3,22H2,1-2H3/b12-10+/t17-/m0/s1
InChIKeyJWAUOKWFJJYEMK-JICACKBISA-N
XLogP2.61
TPSA100.62 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.59
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze 1-O-ethyl 6-O-methyl (3R,8E)-7-amino-4-oxo-3-thiophen-2-yl-8-(thiophen-2-ylmethylidene)pyrrolo[2,1-c][1,4]thiazine-1,6-dicarboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-O-ethyl 6-O-methyl (3R,8E)-7-amino-4-oxo-3-thiophen-2-yl-8-(thiophen-2-ylmethylidene)pyrrolo[2,1-c][1,4]thiazine-1,6-dicarboxylate?
The IUPAC name of 1-O-ethyl 6-O-methyl (3R,8E)-7-amino-4-oxo-3-thiophen-2-yl-8-(thiophen-2-ylmethylidene)pyrrolo[2,1-c][1,4]thiazine-1,6-dicarboxylate (CID 2221995) is 1-O-ethyl 6-O-methyl (3R,8E)-7-amino-4-oxo-3-thiophen-2-yl-8-(thiophen-2-ylmethylidene)pyrrolo[2,1-c][1,4]thiazine-1,6-dicarboxylate.
What is the SMILES notation for 1-O-ethyl 6-O-methyl (3R,8E)-7-amino-4-oxo-3-thiophen-2-yl-8-(thiophen-2-ylmethylidene)pyrrolo[2,1-c][1,4]thiazine-1,6-dicarboxylate?
The canonical SMILES for 1-O-ethyl 6-O-methyl (3R,8E)-7-amino-4-oxo-3-thiophen-2-yl-8-(thiophen-2-ylmethylidene)pyrrolo[2,1-c][1,4]thiazine-1,6-dicarboxylate is CCOC(=O)C1=c2/c(=C/c3cccs3)c(N)c(C(=O)OC)n2C(=O)[C@H](c2cccs2)S1.
What is the InChIKey of 1-O-ethyl 6-O-methyl (3R,8E)-7-amino-4-oxo-3-thiophen-2-yl-8-(thiophen-2-ylmethylidene)pyrrolo[2,1-c][1,4]thiazine-1,6-dicarboxylate?
The InChIKey is JWAUOKWFJJYEMK-JICACKBISA-N. The full InChI is InChI=1S/C21H18N2O5S3/c1-3-28-21(26)18-15-12(10-11-6-4-8-29-11)14(22)16(20(25)27-2)23(15)19(24)17(31-18)13-7-5-9-30-13/h4-10,17H,3,22H2,1-2H3/b12-10+/t17-/m0/s1.
What are the key properties of 1-O-ethyl 6-O-methyl (3R,8E)-7-amino-4-oxo-3-thiophen-2-yl-8-(thiophen-2-ylmethylidene)pyrrolo[2,1-c][1,4]thiazine-1,6-dicarboxylate?
1-O-ethyl 6-O-methyl (3R,8E)-7-amino-4-oxo-3-thiophen-2-yl-8-(thiophen-2-ylmethylidene)pyrrolo[2,1-c][1,4]thiazine-1,6-dicarboxylate has a molecular weight of 474.59 g/mol, XLogP of 2.61, 5 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-ethyl 6-O-methyl (3R,8E)-7-amino-4-oxo-3-thiophen-2-yl-8-(thiophen-2-ylmethylidene)pyrrolo[2,1-c][1,4]thiazine-1,6-dicarboxylate is sourced from PubChem (CID 2221995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).