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

C19H10Cl2N4OS2 — CID 23802495

IUPAC3,6-diamino-2-(3,4-dichlorobenzoyl)-4-thiophen-3-ylthieno[2,3-b]pyridine-5-carbonitrile
SMILESN#Cc1c(N)nc2sc(C(=O)c3ccc(Cl)c(Cl)c3)c(N)c2c1-c1ccsc1
InChIInChI=1S/C19H10Cl2N4OS2/c20-11-2-1-8(5-12(11)21)16(26)17-15(23)14-13(9-3-4-27-7-9)10(6-22)18(24)25-19(14)28-17/h1-5,7H,23H2,(H2,24,25)
InChIKeyXFVPBZBYVYNVCV-UHFFFAOYSA-N
MW445.36 g/mol
LogP5.60
Rot. Bonds3

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

3,6-diamino-2-(3,4-dichlorobenzoyl)-4-thiophen-3-ylthieno[2,3-b]pyridine-5-carbonitrile (PubChem CID 23802495) has the molecular formula C19H10Cl2N4OS2 and a molecular weight of 445.36 g/mol. Its IUPAC name is 3,6-diamino-2-(3,4-dichlorobenzoyl)-4-thiophen-3-ylthieno[2,3-b]pyridine-5-carbonitrile.

Molecular Properties

Compound Name3,6-diamino-2-(3,4-dichlorobenzoyl)-4-thiophen-3-ylthieno[2,3-b]pyridine-5-carbonitrile
PubChem CID23802495
Molecular FormulaC19H10Cl2N4OS2
Molecular Weight445.36 g/mol
Exact Mass443.97
IUPAC Name3,6-diamino-2-(3,4-dichlorobenzoyl)-4-thiophen-3-ylthieno[2,3-b]pyridine-5-carbonitrile
SMILESN#Cc1c(N)nc2sc(C(=O)c3ccc(Cl)c(Cl)c3)c(N)c2c1-c1ccsc1
InChIInChI=1S/C19H10Cl2N4OS2/c20-11-2-1-8(5-12(11)21)16(26)17-15(23)14-13(9-3-4-27-7-9)10(6-22)18(24)25-19(14)28-17/h1-5,7H,23H2,(H2,24,25)
InChIKeyXFVPBZBYVYNVCV-UHFFFAOYSA-N
XLogP5.60
TPSA105.79 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.36
LogP ≤ 55.60
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-(3,4-dichlorobenzoyl)-4-thiophen-3-ylthieno[2,3-b]pyridine-5-carbonitrile?
The IUPAC name of 3,6-diamino-2-(3,4-dichlorobenzoyl)-4-thiophen-3-ylthieno[2,3-b]pyridine-5-carbonitrile (CID 23802495) is 3,6-diamino-2-(3,4-dichlorobenzoyl)-4-thiophen-3-ylthieno[2,3-b]pyridine-5-carbonitrile.
What is the SMILES notation for 3,6-diamino-2-(3,4-dichlorobenzoyl)-4-thiophen-3-ylthieno[2,3-b]pyridine-5-carbonitrile?
The canonical SMILES for 3,6-diamino-2-(3,4-dichlorobenzoyl)-4-thiophen-3-ylthieno[2,3-b]pyridine-5-carbonitrile is N#Cc1c(N)nc2sc(C(=O)c3ccc(Cl)c(Cl)c3)c(N)c2c1-c1ccsc1.
What is the InChIKey of 3,6-diamino-2-(3,4-dichlorobenzoyl)-4-thiophen-3-ylthieno[2,3-b]pyridine-5-carbonitrile?
The InChIKey is XFVPBZBYVYNVCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H10Cl2N4OS2/c20-11-2-1-8(5-12(11)21)16(26)17-15(23)14-13(9-3-4-27-7-9)10(6-22)18(24)25-19(14)28-17/h1-5,7H,23H2,(H2,24,25).
What are the key properties of 3,6-diamino-2-(3,4-dichlorobenzoyl)-4-thiophen-3-ylthieno[2,3-b]pyridine-5-carbonitrile?
3,6-diamino-2-(3,4-dichlorobenzoyl)-4-thiophen-3-ylthieno[2,3-b]pyridine-5-carbonitrile has a molecular weight of 445.36 g/mol, XLogP of 5.60, 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-(3,4-dichlorobenzoyl)-4-thiophen-3-ylthieno[2,3-b]pyridine-5-carbonitrile is sourced from PubChem (CID 23802495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).