dimethyl (8E)-7-amino-4-oxo-3-(thiophen-2-ylmethyl)-8-(thiophen-2-ylmethylidene)pyrrolo[2,1-c][1,4]thiazine-1,6-dicarboxylate

C21H18N2O5S3 — CID 17061034

IUPACdimethyl (8E)-7-amino-4-oxo-3-(thiophen-2-ylmethyl)-8-(thiophen-2-ylmethylidene)pyrrolo[2,1-c][1,4]thiazine-1,6-dicarboxylate
SMILESCOC(=O)C1=c2/c(=C/c3cccs3)c(N)c(C(=O)OC)n2C(=O)C(Cc2cccs2)S1
InChIInChI=1S/C21H18N2O5S3/c1-27-20(25)17-15(22)13(9-11-5-3-7-29-11)16-18(21(26)28-2)31-14(19(24)23(16)17)10-12-6-4-8-30-12/h3-9,14H,10,22H2,1-2H3/b13-9+
InChIKeyXIIOEFVFBRHGIN-UKTHLTGXSA-N
MW474.59 g/mol
LogP2.09
Rot. Bonds5

About dimethyl (8E)-7-amino-4-oxo-3-(thiophen-2-ylmethyl)-8-(thiophen-2-ylmethylidene)pyrrolo[2,1-c][1,4]thiazine-1,6-dicarboxylate

dimethyl (8E)-7-amino-4-oxo-3-(thiophen-2-ylmethyl)-8-(thiophen-2-ylmethylidene)pyrrolo[2,1-c][1,4]thiazine-1,6-dicarboxylate (PubChem CID 17061034) has the molecular formula C21H18N2O5S3 and a molecular weight of 474.59 g/mol. Its IUPAC name is dimethyl (8E)-7-amino-4-oxo-3-(thiophen-2-ylmethyl)-8-(thiophen-2-ylmethylidene)pyrrolo[2,1-c][1,4]thiazine-1,6-dicarboxylate.

Molecular Properties

Compound Namedimethyl (8E)-7-amino-4-oxo-3-(thiophen-2-ylmethyl)-8-(thiophen-2-ylmethylidene)pyrrolo[2,1-c][1,4]thiazine-1,6-dicarboxylate
PubChem CID17061034
Molecular FormulaC21H18N2O5S3
Molecular Weight474.59 g/mol
Exact Mass474.04
IUPAC Namedimethyl (8E)-7-amino-4-oxo-3-(thiophen-2-ylmethyl)-8-(thiophen-2-ylmethylidene)pyrrolo[2,1-c][1,4]thiazine-1,6-dicarboxylate
SMILESCOC(=O)C1=c2/c(=C/c3cccs3)c(N)c(C(=O)OC)n2C(=O)C(Cc2cccs2)S1
InChIInChI=1S/C21H18N2O5S3/c1-27-20(25)17-15(22)13(9-11-5-3-7-29-11)16-18(21(26)28-2)31-14(19(24)23(16)17)10-12-6-4-8-30-12/h3-9,14H,10,22H2,1-2H3/b13-9+
InChIKeyXIIOEFVFBRHGIN-UKTHLTGXSA-N
XLogP2.09
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 ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze dimethyl (8E)-7-amino-4-oxo-3-(thiophen-2-ylmethyl)-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 dimethyl (8E)-7-amino-4-oxo-3-(thiophen-2-ylmethyl)-8-(thiophen-2-ylmethylidene)pyrrolo[2,1-c][1,4]thiazine-1,6-dicarboxylate?
The IUPAC name of dimethyl (8E)-7-amino-4-oxo-3-(thiophen-2-ylmethyl)-8-(thiophen-2-ylmethylidene)pyrrolo[2,1-c][1,4]thiazine-1,6-dicarboxylate (CID 17061034) is dimethyl (8E)-7-amino-4-oxo-3-(thiophen-2-ylmethyl)-8-(thiophen-2-ylmethylidene)pyrrolo[2,1-c][1,4]thiazine-1,6-dicarboxylate.
What is the SMILES notation for dimethyl (8E)-7-amino-4-oxo-3-(thiophen-2-ylmethyl)-8-(thiophen-2-ylmethylidene)pyrrolo[2,1-c][1,4]thiazine-1,6-dicarboxylate?
The canonical SMILES for dimethyl (8E)-7-amino-4-oxo-3-(thiophen-2-ylmethyl)-8-(thiophen-2-ylmethylidene)pyrrolo[2,1-c][1,4]thiazine-1,6-dicarboxylate is COC(=O)C1=c2/c(=C/c3cccs3)c(N)c(C(=O)OC)n2C(=O)C(Cc2cccs2)S1.
What is the InChIKey of dimethyl (8E)-7-amino-4-oxo-3-(thiophen-2-ylmethyl)-8-(thiophen-2-ylmethylidene)pyrrolo[2,1-c][1,4]thiazine-1,6-dicarboxylate?
The InChIKey is XIIOEFVFBRHGIN-UKTHLTGXSA-N. The full InChI is InChI=1S/C21H18N2O5S3/c1-27-20(25)17-15(22)13(9-11-5-3-7-29-11)16-18(21(26)28-2)31-14(19(24)23(16)17)10-12-6-4-8-30-12/h3-9,14H,10,22H2,1-2H3/b13-9+.
What are the key properties of dimethyl (8E)-7-amino-4-oxo-3-(thiophen-2-ylmethyl)-8-(thiophen-2-ylmethylidene)pyrrolo[2,1-c][1,4]thiazine-1,6-dicarboxylate?
dimethyl (8E)-7-amino-4-oxo-3-(thiophen-2-ylmethyl)-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 2.09, 5 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (8E)-7-amino-4-oxo-3-(thiophen-2-ylmethyl)-8-(thiophen-2-ylmethylidene)pyrrolo[2,1-c][1,4]thiazine-1,6-dicarboxylate is sourced from PubChem (CID 17061034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).