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

C18H10N4OS3 — CID 3159229

IUPAC7-amino-4-oxo-3-thiophen-2-yl-8-(thiophen-2-ylmethylidene)pyrrolo[2,1-c][1,4]thiazine-1,6-dicarbonitrile
SMILESN#CC1=c2c(=Cc3cccs3)c(N)c(C#N)n2C(=O)C(c2cccs2)S1
InChIInChI=1S/C18H10N4OS3/c19-8-12-15(21)11(7-10-3-1-5-24-10)16-14(9-20)26-17(18(23)22(12)16)13-4-2-6-25-13/h1-7,17H,21H2
InChIKeyAYOWMZYLLLHKRE-UHFFFAOYSA-N
MW394.51 g/mol
LogP2.65
Rot. Bonds2

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

7-amino-4-oxo-3-thiophen-2-yl-8-(thiophen-2-ylmethylidene)pyrrolo[2,1-c][1,4]thiazine-1,6-dicarbonitrile (PubChem CID 3159229) has the molecular formula C18H10N4OS3 and a molecular weight of 394.51 g/mol. Its IUPAC name is 7-amino-4-oxo-3-thiophen-2-yl-8-(thiophen-2-ylmethylidene)pyrrolo[2,1-c][1,4]thiazine-1,6-dicarbonitrile.

Molecular Properties

Compound Name7-amino-4-oxo-3-thiophen-2-yl-8-(thiophen-2-ylmethylidene)pyrrolo[2,1-c][1,4]thiazine-1,6-dicarbonitrile
PubChem CID3159229
Molecular FormulaC18H10N4OS3
Molecular Weight394.51 g/mol
Exact Mass394.00
IUPAC Name7-amino-4-oxo-3-thiophen-2-yl-8-(thiophen-2-ylmethylidene)pyrrolo[2,1-c][1,4]thiazine-1,6-dicarbonitrile
SMILESN#CC1=c2c(=Cc3cccs3)c(N)c(C#N)n2C(=O)C(c2cccs2)S1
InChIInChI=1S/C18H10N4OS3/c19-8-12-15(21)11(7-10-3-1-5-24-10)16-14(9-20)26-17(18(23)22(12)16)13-4-2-6-25-13/h1-7,17H,21H2
InChIKeyAYOWMZYLLLHKRE-UHFFFAOYSA-N
XLogP2.65
TPSA95.60 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.51
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 7-amino-4-oxo-3-thiophen-2-yl-8-(thiophen-2-ylmethylidene)pyrrolo[2,1-c][1,4]thiazine-1,6-dicarbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 7-amino-4-oxo-3-thiophen-2-yl-8-(thiophen-2-ylmethylidene)pyrrolo[2,1-c][1,4]thiazine-1,6-dicarbonitrile?
The IUPAC name of 7-amino-4-oxo-3-thiophen-2-yl-8-(thiophen-2-ylmethylidene)pyrrolo[2,1-c][1,4]thiazine-1,6-dicarbonitrile (CID 3159229) is 7-amino-4-oxo-3-thiophen-2-yl-8-(thiophen-2-ylmethylidene)pyrrolo[2,1-c][1,4]thiazine-1,6-dicarbonitrile.
What is the SMILES notation for 7-amino-4-oxo-3-thiophen-2-yl-8-(thiophen-2-ylmethylidene)pyrrolo[2,1-c][1,4]thiazine-1,6-dicarbonitrile?
The canonical SMILES for 7-amino-4-oxo-3-thiophen-2-yl-8-(thiophen-2-ylmethylidene)pyrrolo[2,1-c][1,4]thiazine-1,6-dicarbonitrile is N#CC1=c2c(=Cc3cccs3)c(N)c(C#N)n2C(=O)C(c2cccs2)S1.
What is the InChIKey of 7-amino-4-oxo-3-thiophen-2-yl-8-(thiophen-2-ylmethylidene)pyrrolo[2,1-c][1,4]thiazine-1,6-dicarbonitrile?
The InChIKey is AYOWMZYLLLHKRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H10N4OS3/c19-8-12-15(21)11(7-10-3-1-5-24-10)16-14(9-20)26-17(18(23)22(12)16)13-4-2-6-25-13/h1-7,17H,21H2.
What are the key properties of 7-amino-4-oxo-3-thiophen-2-yl-8-(thiophen-2-ylmethylidene)pyrrolo[2,1-c][1,4]thiazine-1,6-dicarbonitrile?
7-amino-4-oxo-3-thiophen-2-yl-8-(thiophen-2-ylmethylidene)pyrrolo[2,1-c][1,4]thiazine-1,6-dicarbonitrile has a molecular weight of 394.51 g/mol, XLogP of 2.65, 2 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-amino-4-oxo-3-thiophen-2-yl-8-(thiophen-2-ylmethylidene)pyrrolo[2,1-c][1,4]thiazine-1,6-dicarbonitrile is sourced from PubChem (CID 3159229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).