2,6-diamino-4-(4-bromothiophen-2-yl)-4H-pyran-3,5-dicarbonitrile

C11H7BrN4OS — CID 728015

IUPAC2,6-diamino-4-(4-bromothiophen-2-yl)-4H-pyran-3,5-dicarbonitrile
SMILESN#CC1=C(N)OC(N)=C(C#N)C1c1cc(Br)cs1
InChIInChI=1S/C11H7BrN4OS/c12-5-1-8(18-4-5)9-6(2-13)10(15)17-11(16)7(9)3-14/h1,4,9H,15-16H2
InChIKeyATFKJQXECXNCLT-UHFFFAOYSA-N
MW323.18 g/mol
LogP2.01
Rot. Bonds1

About 2,6-diamino-4-(4-bromothiophen-2-yl)-4H-pyran-3,5-dicarbonitrile

2,6-diamino-4-(4-bromothiophen-2-yl)-4H-pyran-3,5-dicarbonitrile (PubChem CID 728015) has the molecular formula C11H7BrN4OS and a molecular weight of 323.18 g/mol. Its IUPAC name is 2,6-diamino-4-(4-bromothiophen-2-yl)-4H-pyran-3,5-dicarbonitrile.

Molecular Properties

Compound Name2,6-diamino-4-(4-bromothiophen-2-yl)-4H-pyran-3,5-dicarbonitrile
PubChem CID728015
Molecular FormulaC11H7BrN4OS
Molecular Weight323.18 g/mol
Exact Mass321.95
IUPAC Name2,6-diamino-4-(4-bromothiophen-2-yl)-4H-pyran-3,5-dicarbonitrile
SMILESN#CC1=C(N)OC(N)=C(C#N)C1c1cc(Br)cs1
InChIInChI=1S/C11H7BrN4OS/c12-5-1-8(18-4-5)9-6(2-13)10(15)17-11(16)7(9)3-14/h1,4,9H,15-16H2
InChIKeyATFKJQXECXNCLT-UHFFFAOYSA-N
XLogP2.01
TPSA108.85 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.18
LogP ≤ 52.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

6-amino-4-(4-bromothiophen-2-yl)-3-methyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 2832262
(4S)-6-amino-4-(4-bromothiophen-2-yl)-3-methyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 728013
6-amino-4-(4-bromothiophen-2-yl)-3-tert-butyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 3310461
(4S)-6-amino-4-(4-bromothiophen-2-yl)-3-ethyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 40552723
2-amino-4-(4-bromothiophen-2-yl)-6-methyl-5-oxo-4H-pyrano[3,2-c]quinoline-3-carbonitrile
CID 4920545
(4S)-2-amino-4-(4-bromothiophen-2-yl)-1-(4-chlorophenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 1041191
(4S)-2-amino-4-(4-nitrothiophen-2-yl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile
CID 689141
2,7-diamino-4-thiophen-3-yl-4H-chromene-3-carbonitrile
CID 2839508
2-amino-4-(2,4-dichlorophenyl)-6-thiophen-2-yl-4H-pyran-3,5-dicarbonitrile
CID 3734252
(4S)-2-amino-7-hydroxy-4-[4-(morpholin-4-ium-4-ylmethyl)thiophen-2-yl]-4H-chromene-3-carbonitrile
CID 7298727
ethyl 6-amino-4-(4-bromo-5-methylthiophen-2-yl)-5-cyano-2-methyl-4H-pyran-3-carboxylate
CID 2859309
ethyl (4S)-6-amino-4-(4-bromo-5-methylthiophen-2-yl)-5-cyano-2-methyl-4H-pyran-3-carboxylate
CID 1237877

Frequently Asked Questions

What is the IUPAC name of 2,6-diamino-4-(4-bromothiophen-2-yl)-4H-pyran-3,5-dicarbonitrile?
The IUPAC name of 2,6-diamino-4-(4-bromothiophen-2-yl)-4H-pyran-3,5-dicarbonitrile (CID 728015) is 2,6-diamino-4-(4-bromothiophen-2-yl)-4H-pyran-3,5-dicarbonitrile.
What is the SMILES notation for 2,6-diamino-4-(4-bromothiophen-2-yl)-4H-pyran-3,5-dicarbonitrile?
The canonical SMILES for 2,6-diamino-4-(4-bromothiophen-2-yl)-4H-pyran-3,5-dicarbonitrile is N#CC1=C(N)OC(N)=C(C#N)C1c1cc(Br)cs1.
What is the InChIKey of 2,6-diamino-4-(4-bromothiophen-2-yl)-4H-pyran-3,5-dicarbonitrile?
The InChIKey is ATFKJQXECXNCLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7BrN4OS/c12-5-1-8(18-4-5)9-6(2-13)10(15)17-11(16)7(9)3-14/h1,4,9H,15-16H2.
What are the key properties of 2,6-diamino-4-(4-bromothiophen-2-yl)-4H-pyran-3,5-dicarbonitrile?
2,6-diamino-4-(4-bromothiophen-2-yl)-4H-pyran-3,5-dicarbonitrile has a molecular weight of 323.18 g/mol, XLogP of 2.01, 1 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-diamino-4-(4-bromothiophen-2-yl)-4H-pyran-3,5-dicarbonitrile is sourced from PubChem (CID 728015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).