3,6-diamino-4-(2-bromophenyl)-2-(3,4-dichlorobenzoyl)thieno[2,3-b]pyridine-5-carbonitrile

C21H11BrCl2N4OS — CID 51347983

IUPAC3,6-diamino-4-(2-bromophenyl)-2-(3,4-dichlorobenzoyl)thieno[2,3-b]pyridine-5-carbonitrile
SMILESN#Cc1c(N)nc2sc(C(=O)c3ccc(Cl)c(Cl)c3)c(N)c2c1-c1ccccc1Br
InChIInChI=1S/C21H11BrCl2N4OS/c22-12-4-2-1-3-10(12)15-11(8-25)20(27)28-21-16(15)17(26)19(30-21)18(29)9-5-6-13(23)14(24)7-9/h1-7H,26H2,(H2,27,28)
InChIKeyHLSNKGCWPDUZBK-UHFFFAOYSA-N
MW518.22 g/mol
LogP6.30
Rot. Bonds3

About 3,6-diamino-4-(2-bromophenyl)-2-(3,4-dichlorobenzoyl)thieno[2,3-b]pyridine-5-carbonitrile

3,6-diamino-4-(2-bromophenyl)-2-(3,4-dichlorobenzoyl)thieno[2,3-b]pyridine-5-carbonitrile (PubChem CID 51347983) has the molecular formula C21H11BrCl2N4OS and a molecular weight of 518.22 g/mol. Its IUPAC name is 3,6-diamino-4-(2-bromophenyl)-2-(3,4-dichlorobenzoyl)thieno[2,3-b]pyridine-5-carbonitrile.

Molecular Properties

Compound Name3,6-diamino-4-(2-bromophenyl)-2-(3,4-dichlorobenzoyl)thieno[2,3-b]pyridine-5-carbonitrile
PubChem CID51347983
Molecular FormulaC21H11BrCl2N4OS
Molecular Weight518.22 g/mol
Exact Mass515.92
IUPAC Name3,6-diamino-4-(2-bromophenyl)-2-(3,4-dichlorobenzoyl)thieno[2,3-b]pyridine-5-carbonitrile
SMILESN#Cc1c(N)nc2sc(C(=O)c3ccc(Cl)c(Cl)c3)c(N)c2c1-c1ccccc1Br
InChIInChI=1S/C21H11BrCl2N4OS/c22-12-4-2-1-3-10(12)15-11(8-25)20(27)28-21-16(15)17(26)19(30-21)18(29)9-5-6-13(23)14(24)7-9/h1-7H,26H2,(H2,27,28)
InChIKeyHLSNKGCWPDUZBK-UHFFFAOYSA-N
XLogP6.30
TPSA105.79 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.22
LogP ≤ 56.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3,6-diamino-4-(2-bromophenyl)-2-(3,4-dichlorobenzoyl)thieno[2,3-b]pyridine-5-carbonitrile?
The IUPAC name of 3,6-diamino-4-(2-bromophenyl)-2-(3,4-dichlorobenzoyl)thieno[2,3-b]pyridine-5-carbonitrile (CID 51347983) is 3,6-diamino-4-(2-bromophenyl)-2-(3,4-dichlorobenzoyl)thieno[2,3-b]pyridine-5-carbonitrile.
What is the SMILES notation for 3,6-diamino-4-(2-bromophenyl)-2-(3,4-dichlorobenzoyl)thieno[2,3-b]pyridine-5-carbonitrile?
The canonical SMILES for 3,6-diamino-4-(2-bromophenyl)-2-(3,4-dichlorobenzoyl)thieno[2,3-b]pyridine-5-carbonitrile is N#Cc1c(N)nc2sc(C(=O)c3ccc(Cl)c(Cl)c3)c(N)c2c1-c1ccccc1Br.
What is the InChIKey of 3,6-diamino-4-(2-bromophenyl)-2-(3,4-dichlorobenzoyl)thieno[2,3-b]pyridine-5-carbonitrile?
The InChIKey is HLSNKGCWPDUZBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H11BrCl2N4OS/c22-12-4-2-1-3-10(12)15-11(8-25)20(27)28-21-16(15)17(26)19(30-21)18(29)9-5-6-13(23)14(24)7-9/h1-7H,26H2,(H2,27,28).
What are the key properties of 3,6-diamino-4-(2-bromophenyl)-2-(3,4-dichlorobenzoyl)thieno[2,3-b]pyridine-5-carbonitrile?
3,6-diamino-4-(2-bromophenyl)-2-(3,4-dichlorobenzoyl)thieno[2,3-b]pyridine-5-carbonitrile has a molecular weight of 518.22 g/mol, XLogP of 6.30, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6-diamino-4-(2-bromophenyl)-2-(3,4-dichlorobenzoyl)thieno[2,3-b]pyridine-5-carbonitrile is sourced from PubChem (CID 51347983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).