3-amino-6-[3-(1H-diazet-2-yl)propylamino]-2-formyl-4-thiophen-2-ylthieno[2,3-b]pyridine-5-carbonitrile

C18H16N6OS2 — CID 143064286

IUPAC3-amino-6-[3-(1H-diazet-2-yl)propylamino]-2-formyl-4-thiophen-2-ylthieno[2,3-b]pyridine-5-carbonitrile
SMILESN#Cc1c(NCCCn2cc[nH]2)nc2sc(C=O)c(N)c2c1-c1cccs1
InChIInChI=1S/C18H16N6OS2/c19-9-11-14(12-3-1-8-26-12)15-16(20)13(10-25)27-18(15)23-17(11)21-4-2-6-24-7-5-22-24/h1,3,5,7-8,10,22H,2,4,6,20H2,(H,21,23)
InChIKeyPQHCISMBOMMLPO-UHFFFAOYSA-N
MW396.50 g/mol
LogP3.92
Rot. Bonds7

About 3-amino-6-[3-(1H-diazet-2-yl)propylamino]-2-formyl-4-thiophen-2-ylthieno[2,3-b]pyridine-5-carbonitrile

3-amino-6-[3-(1H-diazet-2-yl)propylamino]-2-formyl-4-thiophen-2-ylthieno[2,3-b]pyridine-5-carbonitrile (PubChem CID 143064286) has the molecular formula C18H16N6OS2 and a molecular weight of 396.50 g/mol. Its IUPAC name is 3-amino-6-[3-(1H-diazet-2-yl)propylamino]-2-formyl-4-thiophen-2-ylthieno[2,3-b]pyridine-5-carbonitrile.

Molecular Properties

Compound Name3-amino-6-[3-(1H-diazet-2-yl)propylamino]-2-formyl-4-thiophen-2-ylthieno[2,3-b]pyridine-5-carbonitrile
PubChem CID143064286
Molecular FormulaC18H16N6OS2
Molecular Weight396.50 g/mol
Exact Mass396.08
IUPAC Name3-amino-6-[3-(1H-diazet-2-yl)propylamino]-2-formyl-4-thiophen-2-ylthieno[2,3-b]pyridine-5-carbonitrile
SMILESN#Cc1c(NCCCn2cc[nH]2)nc2sc(C=O)c(N)c2c1-c1cccs1
InChIInChI=1S/C18H16N6OS2/c19-9-11-14(12-3-1-8-26-12)15-16(20)13(10-25)27-18(15)23-17(11)21-4-2-6-24-7-5-22-24/h1,3,5,7-8,10,22H,2,4,6,20H2,(H,21,23)
InChIKeyPQHCISMBOMMLPO-UHFFFAOYSA-N
XLogP3.92
TPSA112.52 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.50
LogP ≤ 53.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-amino-6-[3-(1H-diazet-2-yl)propylamino]-2-formyl-4-thiophen-2-ylthieno[2,3-b]pyridine-5-carbonitrile?
The IUPAC name of 3-amino-6-[3-(1H-diazet-2-yl)propylamino]-2-formyl-4-thiophen-2-ylthieno[2,3-b]pyridine-5-carbonitrile (CID 143064286) is 3-amino-6-[3-(1H-diazet-2-yl)propylamino]-2-formyl-4-thiophen-2-ylthieno[2,3-b]pyridine-5-carbonitrile.
What is the SMILES notation for 3-amino-6-[3-(1H-diazet-2-yl)propylamino]-2-formyl-4-thiophen-2-ylthieno[2,3-b]pyridine-5-carbonitrile?
The canonical SMILES for 3-amino-6-[3-(1H-diazet-2-yl)propylamino]-2-formyl-4-thiophen-2-ylthieno[2,3-b]pyridine-5-carbonitrile is N#Cc1c(NCCCn2cc[nH]2)nc2sc(C=O)c(N)c2c1-c1cccs1.
What is the InChIKey of 3-amino-6-[3-(1H-diazet-2-yl)propylamino]-2-formyl-4-thiophen-2-ylthieno[2,3-b]pyridine-5-carbonitrile?
The InChIKey is PQHCISMBOMMLPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N6OS2/c19-9-11-14(12-3-1-8-26-12)15-16(20)13(10-25)27-18(15)23-17(11)21-4-2-6-24-7-5-22-24/h1,3,5,7-8,10,22H,2,4,6,20H2,(H,21,23).
What are the key properties of 3-amino-6-[3-(1H-diazet-2-yl)propylamino]-2-formyl-4-thiophen-2-ylthieno[2,3-b]pyridine-5-carbonitrile?
3-amino-6-[3-(1H-diazet-2-yl)propylamino]-2-formyl-4-thiophen-2-ylthieno[2,3-b]pyridine-5-carbonitrile has a molecular weight of 396.50 g/mol, XLogP of 3.92, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-6-[3-(1H-diazet-2-yl)propylamino]-2-formyl-4-thiophen-2-ylthieno[2,3-b]pyridine-5-carbonitrile is sourced from PubChem (CID 143064286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).