3,6-diamino-2-(4-bromobenzoyl)thieno[2,3-b]pyridin-7-ium-5-carbonitrile

C15H10BrN4OS+ — CID 6962518

IUPAC3,6-diamino-2-(4-bromobenzoyl)thieno[2,3-b]pyridin-7-ium-5-carbonitrile
SMILESN#Cc1cc2c(N)c(C(=O)c3ccc(Br)cc3)sc2[nH+]c1N
InChIInChI=1S/C15H9BrN4OS/c16-9-3-1-7(2-4-9)12(21)13-11(18)10-5-8(6-17)14(19)20-15(10)22-13/h1-5H,18H2,(H2,19,20)/p+1
InChIKeyYAJAFVRAGKLQJD-UHFFFAOYSA-O
MW374.24 g/mol
LogP2.74
Rot. Bonds2

About 3,6-diamino-2-(4-bromobenzoyl)thieno[2,3-b]pyridin-7-ium-5-carbonitrile

3,6-diamino-2-(4-bromobenzoyl)thieno[2,3-b]pyridin-7-ium-5-carbonitrile (PubChem CID 6962518) has the molecular formula C15H10BrN4OS+ and a molecular weight of 374.24 g/mol. Its IUPAC name is 3,6-diamino-2-(4-bromobenzoyl)thieno[2,3-b]pyridin-7-ium-5-carbonitrile.

Molecular Properties

Compound Name3,6-diamino-2-(4-bromobenzoyl)thieno[2,3-b]pyridin-7-ium-5-carbonitrile
PubChem CID6962518
Molecular FormulaC15H10BrN4OS+
Molecular Weight374.24 g/mol
Exact Mass372.98
IUPAC Name3,6-diamino-2-(4-bromobenzoyl)thieno[2,3-b]pyridin-7-ium-5-carbonitrile
SMILESN#Cc1cc2c(N)c(C(=O)c3ccc(Br)cc3)sc2[nH+]c1N
InChIInChI=1S/C15H9BrN4OS/c16-9-3-1-7(2-4-9)12(21)13-11(18)10-5-8(6-17)14(19)20-15(10)22-13/h1-5H,18H2,(H2,19,20)/p+1
InChIKeyYAJAFVRAGKLQJD-UHFFFAOYSA-O
XLogP2.74
TPSA107.04 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.24
LogP ≤ 52.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3,6-diamino-2-benzoylthieno[2,3-b]pyridin-7-ium-5-carbonitrile
CID 6937260
3,6-diamino-5-cyano-N-phenylthieno[2,3-b]pyridin-7-ium-2-carboxamide
CID 3576142
benzyl 3,6-diamino-5-cyanothieno[2,3-b]pyridin-7-ium-2-carboxylate
CID 2212843
N-(1-adamantyl)-3,6-diamino-5-cyanothieno[2,3-b]pyridin-7-ium-2-carboxamide
CID 7211606
3,6-diamino-N-(2-carbamoylphenyl)-5-cyanothieno[2,3-b]pyridin-7-ium-2-carboxamide
CID 2067861
3,6-diamino-N-(2-chloro-4-fluorophenyl)-5-cyanothieno[2,3-b]pyridin-7-ium-2-carboxamide
CID 7236789
3,6-diamino-N-[(2-chlorophenyl)methyl]-5-cyanothieno[2,3-b]pyridin-7-ium-2-carboxamide
CID 7395729
(3-aminothieno[2,3-b]pyridin-2-yl)-(4-bromophenyl)methanone
CID 16763566
(3-amino-6-propan-2-ylthieno[2,3-b]pyridin-2-yl)-(4-bromophenyl)methanone
CID 23744196
(6-amino-4-thia-2-azatricyclo[7.5.0.03,7]tetradeca-1,3(7),5,8-tetraen-5-yl)-(4-bromophenyl)methanone
CID 1333149
11-amino-6-hydroxy-4-oxo-8-thia-3-aza-10-azoniatricyclo[7.4.0.02,7]trideca-1(9),2(7),5,10,12-pentaene-12-carbonitrile
CID 54716481
3,6-diamino-2-(4-bromobenzoyl)-4-(2-methylphenyl)thieno[2,3-b]pyridine-5-carbonitrile
CID 1068793

Frequently Asked Questions

What is the IUPAC name of 3,6-diamino-2-(4-bromobenzoyl)thieno[2,3-b]pyridin-7-ium-5-carbonitrile?
The IUPAC name of 3,6-diamino-2-(4-bromobenzoyl)thieno[2,3-b]pyridin-7-ium-5-carbonitrile (CID 6962518) is 3,6-diamino-2-(4-bromobenzoyl)thieno[2,3-b]pyridin-7-ium-5-carbonitrile.
What is the SMILES notation for 3,6-diamino-2-(4-bromobenzoyl)thieno[2,3-b]pyridin-7-ium-5-carbonitrile?
The canonical SMILES for 3,6-diamino-2-(4-bromobenzoyl)thieno[2,3-b]pyridin-7-ium-5-carbonitrile is N#Cc1cc2c(N)c(C(=O)c3ccc(Br)cc3)sc2[nH+]c1N.
What is the InChIKey of 3,6-diamino-2-(4-bromobenzoyl)thieno[2,3-b]pyridin-7-ium-5-carbonitrile?
The InChIKey is YAJAFVRAGKLQJD-UHFFFAOYSA-O. The full InChI is InChI=1S/C15H9BrN4OS/c16-9-3-1-7(2-4-9)12(21)13-11(18)10-5-8(6-17)14(19)20-15(10)22-13/h1-5H,18H2,(H2,19,20)/p+1.
What are the key properties of 3,6-diamino-2-(4-bromobenzoyl)thieno[2,3-b]pyridin-7-ium-5-carbonitrile?
3,6-diamino-2-(4-bromobenzoyl)thieno[2,3-b]pyridin-7-ium-5-carbonitrile has a molecular weight of 374.24 g/mol, XLogP of 2.74, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6-diamino-2-(4-bromobenzoyl)thieno[2,3-b]pyridin-7-ium-5-carbonitrile is sourced from PubChem (CID 6962518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).