2-[(1E)-buta-1,3-dienyl]-4-(1H-indol-5-ylamino)thieno[2,3-b]pyridine-5-carbonitrile

C20H14N4S — CID 86611805

IUPAC2-[(1E)-buta-1,3-dienyl]-4-(1H-indol-5-ylamino)thieno[2,3-b]pyridine-5-carbonitrile
SMILESC=C/C=C/c1cc2c(Nc3ccc4[nH]ccc4c3)c(C#N)cnc2s1
InChIInChI=1S/C20H14N4S/c1-2-3-4-16-10-17-19(14(11-21)12-23-20(17)25-16)24-15-5-6-18-13(9-15)7-8-22-18/h2-10,12,22H,1H2,(H,23,24)/b4-3+
InChIKeyFOPQQNFMNPKTQJ-ONEGZZNKSA-N
MW342.43 g/mol
LogP5.59
Rot. Bonds4

About 2-[(1E)-buta-1,3-dienyl]-4-(1H-indol-5-ylamino)thieno[2,3-b]pyridine-5-carbonitrile

2-[(1E)-buta-1,3-dienyl]-4-(1H-indol-5-ylamino)thieno[2,3-b]pyridine-5-carbonitrile (PubChem CID 86611805) has the molecular formula C20H14N4S and a molecular weight of 342.43 g/mol. Its IUPAC name is 2-[(1E)-buta-1,3-dienyl]-4-(1H-indol-5-ylamino)thieno[2,3-b]pyridine-5-carbonitrile.

Molecular Properties

Compound Name2-[(1E)-buta-1,3-dienyl]-4-(1H-indol-5-ylamino)thieno[2,3-b]pyridine-5-carbonitrile
PubChem CID86611805
Molecular FormulaC20H14N4S
Molecular Weight342.43 g/mol
Exact Mass342.09
IUPAC Name2-[(1E)-buta-1,3-dienyl]-4-(1H-indol-5-ylamino)thieno[2,3-b]pyridine-5-carbonitrile
SMILESC=C/C=C/c1cc2c(Nc3ccc4[nH]ccc4c3)c(C#N)cnc2s1
InChIInChI=1S/C20H14N4S/c1-2-3-4-16-10-17-19(14(11-21)12-23-20(17)25-16)24-15-5-6-18-13(9-15)7-8-22-18/h2-10,12,22H,1H2,(H,23,24)/b4-3+
InChIKeyFOPQQNFMNPKTQJ-ONEGZZNKSA-N
XLogP5.59
TPSA64.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500342.43
LogP ≤ 55.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-buta-1,3-dienyl-4-(1H-indol-5-ylamino)thieno[2,3-b]pyridine-5-carbonitrile
CID 90723877
4-(1H-indol-5-ylamino)-2-[2-(3-methoxyphenyl)ethenyl]thieno[2,3-b]pyridine-5-carbonitrile
CID 69472392
4-(1H-indol-5-ylamino)-2-(1-phenylethenyl)thieno[2,3-b]pyridine-5-carbonitrile
CID 69478244
4-(1H-indol-5-ylamino)-2-(2-pyridin-4-ylethynyl)thieno[2,3-b]pyridine-5-carbonitrile
CID 69251559
tert-butyl 3-[5-cyano-4-[(4-methyl-1H-indol-5-yl)amino]thieno[2,3-b]pyridin-2-yl]prop-2-enoate
CID 90909974
1-butyl-3-[4-[5-cyano-4-(1H-indol-5-ylamino)thieno[2,3-b]pyridin-2-yl]phenyl]urea
CID 69472652
tert-butyl 4-[5-cyano-4-(1H-indol-5-ylamino)-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,6-dihydro-2H-pyridine-1-carboxylate
CID 58709975
4-[(4-methyl-1H-indol-5-yl)amino]-2-[(E)-3-morpholin-4-ylprop-1-enyl]thieno[2,3-b]pyridine-5-carbonitrile
CID 69474227
4-[(4-methyl-1H-indol-5-yl)amino]-2-(3-oxo-3-piperazin-1-ylprop-1-enyl)thieno[2,3-b]pyridine-5-carbonitrile
CID 69471102
(E)-3-[5-cyano-4-[(4-methyl-1H-indol-5-yl)amino]thieno[2,3-b]pyridin-2-yl]-N-pyrrolidin-1-ylprop-2-enamide
CID 44578841
4-(1H-indol-4-ylamino)-2-iodothieno[2,3-b]pyridine-5-carbonitrile;hydrochloride
CID 69251164
5-[3-(3-cyanophenyl)phenyl]-4-(1H-indol-5-ylamino)pyridine-3-carbonitrile
CID 24864348

Frequently Asked Questions

What is the IUPAC name of 2-[(1E)-buta-1,3-dienyl]-4-(1H-indol-5-ylamino)thieno[2,3-b]pyridine-5-carbonitrile?
The IUPAC name of 2-[(1E)-buta-1,3-dienyl]-4-(1H-indol-5-ylamino)thieno[2,3-b]pyridine-5-carbonitrile (CID 86611805) is 2-[(1E)-buta-1,3-dienyl]-4-(1H-indol-5-ylamino)thieno[2,3-b]pyridine-5-carbonitrile.
What is the SMILES notation for 2-[(1E)-buta-1,3-dienyl]-4-(1H-indol-5-ylamino)thieno[2,3-b]pyridine-5-carbonitrile?
The canonical SMILES for 2-[(1E)-buta-1,3-dienyl]-4-(1H-indol-5-ylamino)thieno[2,3-b]pyridine-5-carbonitrile is C=C/C=C/c1cc2c(Nc3ccc4[nH]ccc4c3)c(C#N)cnc2s1.
What is the InChIKey of 2-[(1E)-buta-1,3-dienyl]-4-(1H-indol-5-ylamino)thieno[2,3-b]pyridine-5-carbonitrile?
The InChIKey is FOPQQNFMNPKTQJ-ONEGZZNKSA-N. The full InChI is InChI=1S/C20H14N4S/c1-2-3-4-16-10-17-19(14(11-21)12-23-20(17)25-16)24-15-5-6-18-13(9-15)7-8-22-18/h2-10,12,22H,1H2,(H,23,24)/b4-3+.
What are the key properties of 2-[(1E)-buta-1,3-dienyl]-4-(1H-indol-5-ylamino)thieno[2,3-b]pyridine-5-carbonitrile?
2-[(1E)-buta-1,3-dienyl]-4-(1H-indol-5-ylamino)thieno[2,3-b]pyridine-5-carbonitrile has a molecular weight of 342.43 g/mol, XLogP of 5.59, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1E)-buta-1,3-dienyl]-4-(1H-indol-5-ylamino)thieno[2,3-b]pyridine-5-carbonitrile is sourced from PubChem (CID 86611805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).