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

C19H11ClN4OS2 — CID 23887463

IUPAC3,6-diamino-2-(4-chlorobenzoyl)-4-thiophen-3-ylthieno[2,3-b]pyridine-5-carbonitrile
SMILESN#Cc1c(N)nc2sc(C(=O)c3ccc(Cl)cc3)c(N)c2c1-c1ccsc1
InChIInChI=1S/C19H11ClN4OS2/c20-11-3-1-9(2-4-11)16(25)17-15(22)14-13(10-5-6-26-8-10)12(7-21)18(23)24-19(14)27-17/h1-6,8H,22H2,(H2,23,24)
InChIKeyRRPJHHWFBQUOIE-UHFFFAOYSA-N
MW410.91 g/mol
LogP4.95
Rot. Bonds3

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

3,6-diamino-2-(4-chlorobenzoyl)-4-thiophen-3-ylthieno[2,3-b]pyridine-5-carbonitrile (PubChem CID 23887463) has the molecular formula C19H11ClN4OS2 and a molecular weight of 410.91 g/mol. Its IUPAC name is 3,6-diamino-2-(4-chlorobenzoyl)-4-thiophen-3-ylthieno[2,3-b]pyridine-5-carbonitrile.

Molecular Properties

Compound Name3,6-diamino-2-(4-chlorobenzoyl)-4-thiophen-3-ylthieno[2,3-b]pyridine-5-carbonitrile
PubChem CID23887463
Molecular FormulaC19H11ClN4OS2
Molecular Weight410.91 g/mol
Exact Mass410.01
IUPAC Name3,6-diamino-2-(4-chlorobenzoyl)-4-thiophen-3-ylthieno[2,3-b]pyridine-5-carbonitrile
SMILESN#Cc1c(N)nc2sc(C(=O)c3ccc(Cl)cc3)c(N)c2c1-c1ccsc1
InChIInChI=1S/C19H11ClN4OS2/c20-11-3-1-9(2-4-11)16(25)17-15(22)14-13(10-5-6-26-8-10)12(7-21)18(23)24-19(14)27-17/h1-6,8H,22H2,(H2,23,24)
InChIKeyRRPJHHWFBQUOIE-UHFFFAOYSA-N
XLogP4.95
TPSA105.79 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.91
LogP ≤ 54.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3,6-diamino-2-(4-chlorobenzoyl)-4-thiophen-3-ylthieno[2,3-b]pyridine-5-carbonitrile?
The IUPAC name of 3,6-diamino-2-(4-chlorobenzoyl)-4-thiophen-3-ylthieno[2,3-b]pyridine-5-carbonitrile (CID 23887463) is 3,6-diamino-2-(4-chlorobenzoyl)-4-thiophen-3-ylthieno[2,3-b]pyridine-5-carbonitrile.
What is the SMILES notation for 3,6-diamino-2-(4-chlorobenzoyl)-4-thiophen-3-ylthieno[2,3-b]pyridine-5-carbonitrile?
The canonical SMILES for 3,6-diamino-2-(4-chlorobenzoyl)-4-thiophen-3-ylthieno[2,3-b]pyridine-5-carbonitrile is N#Cc1c(N)nc2sc(C(=O)c3ccc(Cl)cc3)c(N)c2c1-c1ccsc1.
What is the InChIKey of 3,6-diamino-2-(4-chlorobenzoyl)-4-thiophen-3-ylthieno[2,3-b]pyridine-5-carbonitrile?
The InChIKey is RRPJHHWFBQUOIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H11ClN4OS2/c20-11-3-1-9(2-4-11)16(25)17-15(22)14-13(10-5-6-26-8-10)12(7-21)18(23)24-19(14)27-17/h1-6,8H,22H2,(H2,23,24).
What are the key properties of 3,6-diamino-2-(4-chlorobenzoyl)-4-thiophen-3-ylthieno[2,3-b]pyridine-5-carbonitrile?
3,6-diamino-2-(4-chlorobenzoyl)-4-thiophen-3-ylthieno[2,3-b]pyridine-5-carbonitrile has a molecular weight of 410.91 g/mol, XLogP of 4.95, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6-diamino-2-(4-chlorobenzoyl)-4-thiophen-3-ylthieno[2,3-b]pyridine-5-carbonitrile is sourced from PubChem (CID 23887463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).