3,6-diamino-5-cyano-4-(4-ethylphenyl)-N-(1,3-thiazol-2-yl)thieno[2,3-b]pyridine-2-carboxamide

C20H16N6OS2 — CID 23914346

IUPAC3,6-diamino-5-cyano-4-(4-ethylphenyl)-N-(1,3-thiazol-2-yl)thieno[2,3-b]pyridine-2-carboxamide
SMILESCCc1ccc(-c2c(C#N)c(N)nc3sc(C(=O)Nc4nccs4)c(N)c23)cc1
InChIInChI=1S/C20H16N6OS2/c1-2-10-3-5-11(6-4-10)13-12(9-21)17(23)25-19-14(13)15(22)16(29-19)18(27)26-20-24-7-8-28-20/h3-8H,2,22H2,1H3,(H2,23,25)(H,24,26,27)
InChIKeyGYXSBNHVRIRPLY-UHFFFAOYSA-N
MW420.52 g/mol
LogP4.27
Rot. Bonds4

About 3,6-diamino-5-cyano-4-(4-ethylphenyl)-N-(1,3-thiazol-2-yl)thieno[2,3-b]pyridine-2-carboxamide

3,6-diamino-5-cyano-4-(4-ethylphenyl)-N-(1,3-thiazol-2-yl)thieno[2,3-b]pyridine-2-carboxamide (PubChem CID 23914346) has the molecular formula C20H16N6OS2 and a molecular weight of 420.52 g/mol. Its IUPAC name is 3,6-diamino-5-cyano-4-(4-ethylphenyl)-N-(1,3-thiazol-2-yl)thieno[2,3-b]pyridine-2-carboxamide.

Molecular Properties

Compound Name3,6-diamino-5-cyano-4-(4-ethylphenyl)-N-(1,3-thiazol-2-yl)thieno[2,3-b]pyridine-2-carboxamide
PubChem CID23914346
Molecular FormulaC20H16N6OS2
Molecular Weight420.52 g/mol
Exact Mass420.08
IUPAC Name3,6-diamino-5-cyano-4-(4-ethylphenyl)-N-(1,3-thiazol-2-yl)thieno[2,3-b]pyridine-2-carboxamide
SMILESCCc1ccc(-c2c(C#N)c(N)nc3sc(C(=O)Nc4nccs4)c(N)c23)cc1
InChIInChI=1S/C20H16N6OS2/c1-2-10-3-5-11(6-4-10)13-12(9-21)17(23)25-19-14(13)15(22)16(29-19)18(27)26-20-24-7-8-28-20/h3-8H,2,22H2,1H3,(H2,23,25)(H,24,26,27)
InChIKeyGYXSBNHVRIRPLY-UHFFFAOYSA-N
XLogP4.27
TPSA130.71 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.52
LogP ≤ 54.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3,6-diamino-5-cyano-4-(4-ethylphenyl)-N-(1,3-thiazol-2-yl)thieno[2,3-b]pyridine-2-carboxamide?
The IUPAC name of 3,6-diamino-5-cyano-4-(4-ethylphenyl)-N-(1,3-thiazol-2-yl)thieno[2,3-b]pyridine-2-carboxamide (CID 23914346) is 3,6-diamino-5-cyano-4-(4-ethylphenyl)-N-(1,3-thiazol-2-yl)thieno[2,3-b]pyridine-2-carboxamide.
What is the SMILES notation for 3,6-diamino-5-cyano-4-(4-ethylphenyl)-N-(1,3-thiazol-2-yl)thieno[2,3-b]pyridine-2-carboxamide?
The canonical SMILES for 3,6-diamino-5-cyano-4-(4-ethylphenyl)-N-(1,3-thiazol-2-yl)thieno[2,3-b]pyridine-2-carboxamide is CCc1ccc(-c2c(C#N)c(N)nc3sc(C(=O)Nc4nccs4)c(N)c23)cc1.
What is the InChIKey of 3,6-diamino-5-cyano-4-(4-ethylphenyl)-N-(1,3-thiazol-2-yl)thieno[2,3-b]pyridine-2-carboxamide?
The InChIKey is GYXSBNHVRIRPLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16N6OS2/c1-2-10-3-5-11(6-4-10)13-12(9-21)17(23)25-19-14(13)15(22)16(29-19)18(27)26-20-24-7-8-28-20/h3-8H,2,22H2,1H3,(H2,23,25)(H,24,26,27).
What are the key properties of 3,6-diamino-5-cyano-4-(4-ethylphenyl)-N-(1,3-thiazol-2-yl)thieno[2,3-b]pyridine-2-carboxamide?
3,6-diamino-5-cyano-4-(4-ethylphenyl)-N-(1,3-thiazol-2-yl)thieno[2,3-b]pyridine-2-carboxamide has a molecular weight of 420.52 g/mol, XLogP of 4.27, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6-diamino-5-cyano-4-(4-ethylphenyl)-N-(1,3-thiazol-2-yl)thieno[2,3-b]pyridine-2-carboxamide is sourced from PubChem (CID 23914346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).