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

C22H20N2O5S3 — CID 28698040

IUPACdiethyl (3S,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)OCC)n2C(=O)[C@@H](c2cccs2)S1
InChIInChI=1S/C22H20N2O5S3/c1-3-28-21(26)17-15(23)13(11-12-7-5-9-30-12)16-19(22(27)29-4-2)32-18(20(25)24(16)17)14-8-6-10-31-14/h5-11,18H,3-4,23H2,1-2H3/b13-11+/t18-/m1/s1
InChIKeyGSKSQWKPPDMOOL-IYPOZPNPSA-N
MW488.61 g/mol
LogP3.00
Rot. Bonds6

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

diethyl (3S,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 28698040) has the molecular formula C22H20N2O5S3 and a molecular weight of 488.61 g/mol. Its IUPAC name is diethyl (3S,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 Namediethyl (3S,8E)-7-amino-4-oxo-3-thiophen-2-yl-8-(thiophen-2-ylmethylidene)pyrrolo[2,1-c][1,4]thiazine-1,6-dicarboxylate
PubChem CID28698040
Molecular FormulaC22H20N2O5S3
Molecular Weight488.61 g/mol
Exact Mass488.05
IUPAC Namediethyl (3S,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)OCC)n2C(=O)[C@@H](c2cccs2)S1
InChIInChI=1S/C22H20N2O5S3/c1-3-28-21(26)17-15(23)13(11-12-7-5-9-30-12)16-19(22(27)29-4-2)32-18(20(25)24(16)17)14-8-6-10-31-14/h5-11,18H,3-4,23H2,1-2H3/b13-11+/t18-/m1/s1
InChIKeyGSKSQWKPPDMOOL-IYPOZPNPSA-N
XLogP3.00
TPSA100.62 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.61
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of diethyl (3S,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 diethyl (3S,8E)-7-amino-4-oxo-3-thiophen-2-yl-8-(thiophen-2-ylmethylidene)pyrrolo[2,1-c][1,4]thiazine-1,6-dicarboxylate (CID 28698040) is diethyl (3S,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 diethyl (3S,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 diethyl (3S,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)OCC)n2C(=O)[C@@H](c2cccs2)S1.
What is the InChIKey of diethyl (3S,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 GSKSQWKPPDMOOL-IYPOZPNPSA-N. The full InChI is InChI=1S/C22H20N2O5S3/c1-3-28-21(26)17-15(23)13(11-12-7-5-9-30-12)16-19(22(27)29-4-2)32-18(20(25)24(16)17)14-8-6-10-31-14/h5-11,18H,3-4,23H2,1-2H3/b13-11+/t18-/m1/s1.
What are the key properties of diethyl (3S,8E)-7-amino-4-oxo-3-thiophen-2-yl-8-(thiophen-2-ylmethylidene)pyrrolo[2,1-c][1,4]thiazine-1,6-dicarboxylate?
diethyl (3S,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 488.61 g/mol, XLogP of 3.00, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl (3S,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 28698040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).