3,6-diamino-2-(4-chlorobenzoyl)-4-phenylthieno[2,3-b]pyridine-5-carbonitrile

C21H13ClN4OS — CID 1285623

IUPAC3,6-diamino-2-(4-chlorobenzoyl)-4-phenylthieno[2,3-b]pyridine-5-carbonitrile
SMILESN#Cc1c(N)nc2sc(C(=O)c3ccc(Cl)cc3)c(N)c2c1-c1ccccc1
InChIInChI=1S/C21H13ClN4OS/c22-13-8-6-12(7-9-13)18(27)19-17(24)16-15(11-4-2-1-3-5-11)14(10-23)20(25)26-21(16)28-19/h1-9H,24H2,(H2,25,26)
InChIKeyVJMQKOCZSBMLQK-UHFFFAOYSA-N
MW404.88 g/mol
LogP4.88
Rot. Bonds3

About 3,6-diamino-2-(4-chlorobenzoyl)-4-phenylthieno[2,3-b]pyridine-5-carbonitrile

3,6-diamino-2-(4-chlorobenzoyl)-4-phenylthieno[2,3-b]pyridine-5-carbonitrile (PubChem CID 1285623) has the molecular formula C21H13ClN4OS and a molecular weight of 404.88 g/mol. Its IUPAC name is 3,6-diamino-2-(4-chlorobenzoyl)-4-phenylthieno[2,3-b]pyridine-5-carbonitrile.

Molecular Properties

Compound Name3,6-diamino-2-(4-chlorobenzoyl)-4-phenylthieno[2,3-b]pyridine-5-carbonitrile
PubChem CID1285623
Molecular FormulaC21H13ClN4OS
Molecular Weight404.88 g/mol
Exact Mass404.05
IUPAC Name3,6-diamino-2-(4-chlorobenzoyl)-4-phenylthieno[2,3-b]pyridine-5-carbonitrile
SMILESN#Cc1c(N)nc2sc(C(=O)c3ccc(Cl)cc3)c(N)c2c1-c1ccccc1
InChIInChI=1S/C21H13ClN4OS/c22-13-8-6-12(7-9-13)18(27)19-17(24)16-15(11-4-2-1-3-5-11)14(10-23)20(25)26-21(16)28-19/h1-9H,24H2,(H2,25,26)
InChIKeyVJMQKOCZSBMLQK-UHFFFAOYSA-N
XLogP4.88
TPSA105.79 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.88
LogP ≤ 54.88
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-chlorobenzoyl)-4-phenylthieno[2,3-b]pyridine-5-carbonitrile?
The IUPAC name of 3,6-diamino-2-(4-chlorobenzoyl)-4-phenylthieno[2,3-b]pyridine-5-carbonitrile (CID 1285623) is 3,6-diamino-2-(4-chlorobenzoyl)-4-phenylthieno[2,3-b]pyridine-5-carbonitrile.
What is the SMILES notation for 3,6-diamino-2-(4-chlorobenzoyl)-4-phenylthieno[2,3-b]pyridine-5-carbonitrile?
The canonical SMILES for 3,6-diamino-2-(4-chlorobenzoyl)-4-phenylthieno[2,3-b]pyridine-5-carbonitrile is N#Cc1c(N)nc2sc(C(=O)c3ccc(Cl)cc3)c(N)c2c1-c1ccccc1.
What is the InChIKey of 3,6-diamino-2-(4-chlorobenzoyl)-4-phenylthieno[2,3-b]pyridine-5-carbonitrile?
The InChIKey is VJMQKOCZSBMLQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H13ClN4OS/c22-13-8-6-12(7-9-13)18(27)19-17(24)16-15(11-4-2-1-3-5-11)14(10-23)20(25)26-21(16)28-19/h1-9H,24H2,(H2,25,26).
What are the key properties of 3,6-diamino-2-(4-chlorobenzoyl)-4-phenylthieno[2,3-b]pyridine-5-carbonitrile?
3,6-diamino-2-(4-chlorobenzoyl)-4-phenylthieno[2,3-b]pyridine-5-carbonitrile has a molecular weight of 404.88 g/mol, XLogP of 4.88, 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-chlorobenzoyl)-4-phenylthieno[2,3-b]pyridine-5-carbonitrile is sourced from PubChem (CID 1285623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).