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

C22H15BrN4OS — CID 1068793

IUPAC3,6-diamino-2-(4-bromobenzoyl)-4-(2-methylphenyl)thieno[2,3-b]pyridine-5-carbonitrile
SMILESCc1ccccc1-c1c(C#N)c(N)nc2sc(C(=O)c3ccc(Br)cc3)c(N)c12
InChIInChI=1S/C22H15BrN4OS/c1-11-4-2-3-5-14(11)16-15(10-24)21(26)27-22-17(16)18(25)20(29-22)19(28)12-6-8-13(23)9-7-12/h2-9H,25H2,1H3,(H2,26,27)
InChIKeyIKEFCRVARDHWHC-UHFFFAOYSA-N
MW463.36 g/mol
LogP5.30
Rot. Bonds3

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

3,6-diamino-2-(4-bromobenzoyl)-4-(2-methylphenyl)thieno[2,3-b]pyridine-5-carbonitrile (PubChem CID 1068793) has the molecular formula C22H15BrN4OS and a molecular weight of 463.36 g/mol. Its IUPAC name is 3,6-diamino-2-(4-bromobenzoyl)-4-(2-methylphenyl)thieno[2,3-b]pyridine-5-carbonitrile.

Molecular Properties

Compound Name3,6-diamino-2-(4-bromobenzoyl)-4-(2-methylphenyl)thieno[2,3-b]pyridine-5-carbonitrile
PubChem CID1068793
Molecular FormulaC22H15BrN4OS
Molecular Weight463.36 g/mol
Exact Mass462.01
IUPAC Name3,6-diamino-2-(4-bromobenzoyl)-4-(2-methylphenyl)thieno[2,3-b]pyridine-5-carbonitrile
SMILESCc1ccccc1-c1c(C#N)c(N)nc2sc(C(=O)c3ccc(Br)cc3)c(N)c12
InChIInChI=1S/C22H15BrN4OS/c1-11-4-2-3-5-14(11)16-15(10-24)21(26)27-22-17(16)18(25)20(29-22)19(28)12-6-8-13(23)9-7-12/h2-9H,25H2,1H3,(H2,26,27)
InChIKeyIKEFCRVARDHWHC-UHFFFAOYSA-N
XLogP5.30
TPSA105.79 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.36
LogP ≤ 55.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3,6-diamino-2-(4-bromobenzoyl)-4-(2-methylphenyl)thieno[2,3-b]pyridine-5-carbonitrile?
The IUPAC name of 3,6-diamino-2-(4-bromobenzoyl)-4-(2-methylphenyl)thieno[2,3-b]pyridine-5-carbonitrile (CID 1068793) is 3,6-diamino-2-(4-bromobenzoyl)-4-(2-methylphenyl)thieno[2,3-b]pyridine-5-carbonitrile.
What is the SMILES notation for 3,6-diamino-2-(4-bromobenzoyl)-4-(2-methylphenyl)thieno[2,3-b]pyridine-5-carbonitrile?
The canonical SMILES for 3,6-diamino-2-(4-bromobenzoyl)-4-(2-methylphenyl)thieno[2,3-b]pyridine-5-carbonitrile is Cc1ccccc1-c1c(C#N)c(N)nc2sc(C(=O)c3ccc(Br)cc3)c(N)c12.
What is the InChIKey of 3,6-diamino-2-(4-bromobenzoyl)-4-(2-methylphenyl)thieno[2,3-b]pyridine-5-carbonitrile?
The InChIKey is IKEFCRVARDHWHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15BrN4OS/c1-11-4-2-3-5-14(11)16-15(10-24)21(26)27-22-17(16)18(25)20(29-22)19(28)12-6-8-13(23)9-7-12/h2-9H,25H2,1H3,(H2,26,27).
What are the key properties of 3,6-diamino-2-(4-bromobenzoyl)-4-(2-methylphenyl)thieno[2,3-b]pyridine-5-carbonitrile?
3,6-diamino-2-(4-bromobenzoyl)-4-(2-methylphenyl)thieno[2,3-b]pyridine-5-carbonitrile has a molecular weight of 463.36 g/mol, XLogP of 5.30, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6-diamino-2-(4-bromobenzoyl)-4-(2-methylphenyl)thieno[2,3-b]pyridine-5-carbonitrile is sourced from PubChem (CID 1068793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).