7-amino-3-(5-methylthiophen-2-yl)-8-[(5-methylthiophen-2-yl)methylidene]-4-oxopyrrolo[2,1-c][1,4]thiazine-1,6-dicarbonitrile

C20H14N4OS3 — CID 3159230

IUPAC7-amino-3-(5-methylthiophen-2-yl)-8-[(5-methylthiophen-2-yl)methylidene]-4-oxopyrrolo[2,1-c][1,4]thiazine-1,6-dicarbonitrile
SMILESCc1ccc(C=c2c(N)c(C#N)n3c2=C(C#N)SC(c2ccc(C)s2)C3=O)s1
InChIInChI=1S/C20H14N4OS3/c1-10-3-5-12(26-10)7-13-17(23)14(8-21)24-18(13)16(9-22)28-19(20(24)25)15-6-4-11(2)27-15/h3-7,19H,23H2,1-2H3
InChIKeyWOXHCHPCPHQICM-UHFFFAOYSA-N
MW422.56 g/mol
LogP3.27
Rot. Bonds2

About 7-amino-3-(5-methylthiophen-2-yl)-8-[(5-methylthiophen-2-yl)methylidene]-4-oxopyrrolo[2,1-c][1,4]thiazine-1,6-dicarbonitrile

7-amino-3-(5-methylthiophen-2-yl)-8-[(5-methylthiophen-2-yl)methylidene]-4-oxopyrrolo[2,1-c][1,4]thiazine-1,6-dicarbonitrile (PubChem CID 3159230) has the molecular formula C20H14N4OS3 and a molecular weight of 422.56 g/mol. Its IUPAC name is 7-amino-3-(5-methylthiophen-2-yl)-8-[(5-methylthiophen-2-yl)methylidene]-4-oxopyrrolo[2,1-c][1,4]thiazine-1,6-dicarbonitrile.

Molecular Properties

Compound Name7-amino-3-(5-methylthiophen-2-yl)-8-[(5-methylthiophen-2-yl)methylidene]-4-oxopyrrolo[2,1-c][1,4]thiazine-1,6-dicarbonitrile
PubChem CID3159230
Molecular FormulaC20H14N4OS3
Molecular Weight422.56 g/mol
Exact Mass422.03
IUPAC Name7-amino-3-(5-methylthiophen-2-yl)-8-[(5-methylthiophen-2-yl)methylidene]-4-oxopyrrolo[2,1-c][1,4]thiazine-1,6-dicarbonitrile
SMILESCc1ccc(C=c2c(N)c(C#N)n3c2=C(C#N)SC(c2ccc(C)s2)C3=O)s1
InChIInChI=1S/C20H14N4OS3/c1-10-3-5-12(26-10)7-13-17(23)14(8-21)24-18(13)16(9-22)28-19(20(24)25)15-6-4-11(2)27-15/h3-7,19H,23H2,1-2H3
InChIKeyWOXHCHPCPHQICM-UHFFFAOYSA-N
XLogP3.27
TPSA95.60 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.56
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 7-amino-3-(5-methylthiophen-2-yl)-8-[(5-methylthiophen-2-yl)methylidene]-4-oxopyrrolo[2,1-c][1,4]thiazine-1,6-dicarbonitrile?
The IUPAC name of 7-amino-3-(5-methylthiophen-2-yl)-8-[(5-methylthiophen-2-yl)methylidene]-4-oxopyrrolo[2,1-c][1,4]thiazine-1,6-dicarbonitrile (CID 3159230) is 7-amino-3-(5-methylthiophen-2-yl)-8-[(5-methylthiophen-2-yl)methylidene]-4-oxopyrrolo[2,1-c][1,4]thiazine-1,6-dicarbonitrile.
What is the SMILES notation for 7-amino-3-(5-methylthiophen-2-yl)-8-[(5-methylthiophen-2-yl)methylidene]-4-oxopyrrolo[2,1-c][1,4]thiazine-1,6-dicarbonitrile?
The canonical SMILES for 7-amino-3-(5-methylthiophen-2-yl)-8-[(5-methylthiophen-2-yl)methylidene]-4-oxopyrrolo[2,1-c][1,4]thiazine-1,6-dicarbonitrile is Cc1ccc(C=c2c(N)c(C#N)n3c2=C(C#N)SC(c2ccc(C)s2)C3=O)s1.
What is the InChIKey of 7-amino-3-(5-methylthiophen-2-yl)-8-[(5-methylthiophen-2-yl)methylidene]-4-oxopyrrolo[2,1-c][1,4]thiazine-1,6-dicarbonitrile?
The InChIKey is WOXHCHPCPHQICM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14N4OS3/c1-10-3-5-12(26-10)7-13-17(23)14(8-21)24-18(13)16(9-22)28-19(20(24)25)15-6-4-11(2)27-15/h3-7,19H,23H2,1-2H3.
What are the key properties of 7-amino-3-(5-methylthiophen-2-yl)-8-[(5-methylthiophen-2-yl)methylidene]-4-oxopyrrolo[2,1-c][1,4]thiazine-1,6-dicarbonitrile?
7-amino-3-(5-methylthiophen-2-yl)-8-[(5-methylthiophen-2-yl)methylidene]-4-oxopyrrolo[2,1-c][1,4]thiazine-1,6-dicarbonitrile has a molecular weight of 422.56 g/mol, XLogP of 3.27, 2 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-amino-3-(5-methylthiophen-2-yl)-8-[(5-methylthiophen-2-yl)methylidene]-4-oxopyrrolo[2,1-c][1,4]thiazine-1,6-dicarbonitrile is sourced from PubChem (CID 3159230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).