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

C20H15N3O3S3 — CID 3159171

IUPACethyl 7-amino-6-cyano-4-oxo-3-thiophen-2-yl-8-(thiophen-2-ylmethylidene)pyrrolo[2,1-c][1,4]thiazine-1-carboxylate
SMILESCCOC(=O)C1=c2c(=Cc3cccs3)c(N)c(C#N)n2C(=O)C(c2cccs2)S1
InChIInChI=1S/C20H15N3O3S3/c1-2-26-20(25)18-16-12(9-11-5-3-7-27-11)15(22)13(10-21)23(16)19(24)17(29-18)14-6-4-8-28-14/h3-9,17H,2,22H2,1H3
InChIKeyATXIMBJAYKZSFZ-UHFFFAOYSA-N
MW441.56 g/mol
LogP2.69
Rot. Bonds4

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

ethyl 7-amino-6-cyano-4-oxo-3-thiophen-2-yl-8-(thiophen-2-ylmethylidene)pyrrolo[2,1-c][1,4]thiazine-1-carboxylate (PubChem CID 3159171) has the molecular formula C20H15N3O3S3 and a molecular weight of 441.56 g/mol. Its IUPAC name is ethyl 7-amino-6-cyano-4-oxo-3-thiophen-2-yl-8-(thiophen-2-ylmethylidene)pyrrolo[2,1-c][1,4]thiazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 7-amino-6-cyano-4-oxo-3-thiophen-2-yl-8-(thiophen-2-ylmethylidene)pyrrolo[2,1-c][1,4]thiazine-1-carboxylate
PubChem CID3159171
Molecular FormulaC20H15N3O3S3
Molecular Weight441.56 g/mol
Exact Mass441.03
IUPAC Nameethyl 7-amino-6-cyano-4-oxo-3-thiophen-2-yl-8-(thiophen-2-ylmethylidene)pyrrolo[2,1-c][1,4]thiazine-1-carboxylate
SMILESCCOC(=O)C1=c2c(=Cc3cccs3)c(N)c(C#N)n2C(=O)C(c2cccs2)S1
InChIInChI=1S/C20H15N3O3S3/c1-2-26-20(25)18-16-12(9-11-5-3-7-27-11)15(22)13(10-21)23(16)19(24)17(29-18)14-6-4-8-28-14/h3-9,17H,2,22H2,1H3
InChIKeyATXIMBJAYKZSFZ-UHFFFAOYSA-N
XLogP2.69
TPSA98.11 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.56
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of ethyl 7-amino-6-cyano-4-oxo-3-thiophen-2-yl-8-(thiophen-2-ylmethylidene)pyrrolo[2,1-c][1,4]thiazine-1-carboxylate?
The IUPAC name of ethyl 7-amino-6-cyano-4-oxo-3-thiophen-2-yl-8-(thiophen-2-ylmethylidene)pyrrolo[2,1-c][1,4]thiazine-1-carboxylate (CID 3159171) is ethyl 7-amino-6-cyano-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 7-amino-6-cyano-4-oxo-3-thiophen-2-yl-8-(thiophen-2-ylmethylidene)pyrrolo[2,1-c][1,4]thiazine-1-carboxylate?
The canonical SMILES for ethyl 7-amino-6-cyano-4-oxo-3-thiophen-2-yl-8-(thiophen-2-ylmethylidene)pyrrolo[2,1-c][1,4]thiazine-1-carboxylate is CCOC(=O)C1=c2c(=Cc3cccs3)c(N)c(C#N)n2C(=O)C(c2cccs2)S1.
What is the InChIKey of ethyl 7-amino-6-cyano-4-oxo-3-thiophen-2-yl-8-(thiophen-2-ylmethylidene)pyrrolo[2,1-c][1,4]thiazine-1-carboxylate?
The InChIKey is ATXIMBJAYKZSFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15N3O3S3/c1-2-26-20(25)18-16-12(9-11-5-3-7-27-11)15(22)13(10-21)23(16)19(24)17(29-18)14-6-4-8-28-14/h3-9,17H,2,22H2,1H3.
What are the key properties of ethyl 7-amino-6-cyano-4-oxo-3-thiophen-2-yl-8-(thiophen-2-ylmethylidene)pyrrolo[2,1-c][1,4]thiazine-1-carboxylate?
ethyl 7-amino-6-cyano-4-oxo-3-thiophen-2-yl-8-(thiophen-2-ylmethylidene)pyrrolo[2,1-c][1,4]thiazine-1-carboxylate has a molecular weight of 441.56 g/mol, XLogP of 2.69, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 7-amino-6-cyano-4-oxo-3-thiophen-2-yl-8-(thiophen-2-ylmethylidene)pyrrolo[2,1-c][1,4]thiazine-1-carboxylate is sourced from PubChem (CID 3159171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).