2-cyclopropyl-4-[4-(2-methoxyethoxy)phenyl]-6-[(Z)-2-methylidene-5-methyliminopent-3-enyl]sulfanylpyridine-3,5-dicarbonitrile

C26H26N4O2S — CID 176710016

IUPAC2-cyclopropyl-4-[4-(2-methoxyethoxy)phenyl]-6-[(Z)-2-methylidene-5-methyliminopent-3-enyl]sulfanylpyridine-3,5-dicarbonitrile
SMILESC=C(/C=C\C=N\C)CSc1nc(C2CC2)c(C#N)c(-c2ccc(OCCOC)cc2)c1C#N
InChIInChI=1S/C26H26N4O2S/c1-18(5-4-12-29-2)17-33-26-23(16-28)24(22(15-27)25(30-26)20-6-7-20)19-8-10-21(11-9-19)32-14-13-31-3/h4-5,8-12,20H,1,6-7,13-14,17H2,2-3H3/b5-4-,29-12+
InChIKeyAKBGJADMFDVGHM-KYMHBGJHSA-N
MW458.59 g/mol
LogP5.30
Rot. Bonds11

About 2-cyclopropyl-4-[4-(2-methoxyethoxy)phenyl]-6-[(Z)-2-methylidene-5-methyliminopent-3-enyl]sulfanylpyridine-3,5-dicarbonitrile

2-cyclopropyl-4-[4-(2-methoxyethoxy)phenyl]-6-[(Z)-2-methylidene-5-methyliminopent-3-enyl]sulfanylpyridine-3,5-dicarbonitrile (PubChem CID 176710016) has the molecular formula C26H26N4O2S and a molecular weight of 458.59 g/mol. Its IUPAC name is 2-cyclopropyl-4-[4-(2-methoxyethoxy)phenyl]-6-[(Z)-2-methylidene-5-methyliminopent-3-enyl]sulfanylpyridine-3,5-dicarbonitrile.

Molecular Properties

Compound Name2-cyclopropyl-4-[4-(2-methoxyethoxy)phenyl]-6-[(Z)-2-methylidene-5-methyliminopent-3-enyl]sulfanylpyridine-3,5-dicarbonitrile
PubChem CID176710016
Molecular FormulaC26H26N4O2S
Molecular Weight458.59 g/mol
Exact Mass458.18
IUPAC Name2-cyclopropyl-4-[4-(2-methoxyethoxy)phenyl]-6-[(Z)-2-methylidene-5-methyliminopent-3-enyl]sulfanylpyridine-3,5-dicarbonitrile
SMILESC=C(/C=C\C=N\C)CSc1nc(C2CC2)c(C#N)c(-c2ccc(OCCOC)cc2)c1C#N
InChIInChI=1S/C26H26N4O2S/c1-18(5-4-12-29-2)17-33-26-23(16-28)24(22(15-27)25(30-26)20-6-7-20)19-8-10-21(11-9-19)32-14-13-31-3/h4-5,8-12,20H,1,6-7,13-14,17H2,2-3H3/b5-4-,29-12+
InChIKeyAKBGJADMFDVGHM-KYMHBGJHSA-N
XLogP5.30
TPSA91.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.59
LogP ≤ 55.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

2-[(Z)-2-aminobut-2-enyl]sulfanyl-6-(3-fluoroazetidin-1-yl)-4-[4-(2-methoxyethoxy)phenyl]pyridine-3,5-dicarbonitrile
CID 176709988
2-amino-4-[4-(2-methoxyethoxy)phenyl]-6-(2-methoxyethylsulfanyl)pyridine-3,5-dicarbonitrile;ethane
CID 169151765
2-(cyclopropylamino)-4-[4-(2-methoxyethoxy)phenyl]-6-(oxetan-3-ylmethylsulfanyl)pyridine-3,5-dicarbonitrile
CID 176710072
2-amino-6-benzylsulfanyl-4-[4-(2-methoxyethoxy)phenyl]pyridine-3,5-dicarbonitrile
CID 176710001
2-(2-cyanoethylsulfanyl)-4-[4-(2-methoxyethoxy)phenyl]-6-(methylamino)pyridine-3,5-dicarbonitrile
CID 176710025
2-(3-fluoroazetidin-1-yl)-6-[(3E,5Z)-hepta-1,3,5-trien-3-yl]sulfanyl-4-[4-(2-methoxyethoxy)phenyl]pyridine-3,5-dicarbonitrile
CID 176710000
2-[[6-amino-3,5-dicyano-4-[4-(cyclopropylmethoxy)phenyl]-2-pyridinyl]sulfanyl]acetamide
CID 169433958
2-amino-4-[4-(2-methoxyethoxy)phenyl]-6-[(1S)-1-pyridin-3-ylethyl]sulfanylpyridine-3,5-dicarbonitrile
CID 169151836
2-(2,6-diazaspiro[3.3]heptan-2-yl)-6-(2-ethenyliminobut-3-enylsulfanyl)-4-[5-(2-methoxyethoxy)-2-pyridinyl]pyridine-3,5-dicarbonitrile;ethane
CID 176709883
2-chloro-4-[4-(2-hydroxyethoxy)phenyl]-6-methoxypyridine-3,5-dicarbonitrile
CID 86654213
2-amino-6-(2-hydroxyethylsulfanyl)-4-(4-methoxyphenyl)pyridine-3,5-dicarbonitrile
CID 11255849
4-(4-methoxyphenyl)-9-oxo-2-(2-oxopropylsulfanyl)indeno[2,1-b]pyridine-3-carbonitrile
CID 1229645

Frequently Asked Questions

What is the IUPAC name of 2-cyclopropyl-4-[4-(2-methoxyethoxy)phenyl]-6-[(Z)-2-methylidene-5-methyliminopent-3-enyl]sulfanylpyridine-3,5-dicarbonitrile?
The IUPAC name of 2-cyclopropyl-4-[4-(2-methoxyethoxy)phenyl]-6-[(Z)-2-methylidene-5-methyliminopent-3-enyl]sulfanylpyridine-3,5-dicarbonitrile (CID 176710016) is 2-cyclopropyl-4-[4-(2-methoxyethoxy)phenyl]-6-[(Z)-2-methylidene-5-methyliminopent-3-enyl]sulfanylpyridine-3,5-dicarbonitrile.
What is the SMILES notation for 2-cyclopropyl-4-[4-(2-methoxyethoxy)phenyl]-6-[(Z)-2-methylidene-5-methyliminopent-3-enyl]sulfanylpyridine-3,5-dicarbonitrile?
The canonical SMILES for 2-cyclopropyl-4-[4-(2-methoxyethoxy)phenyl]-6-[(Z)-2-methylidene-5-methyliminopent-3-enyl]sulfanylpyridine-3,5-dicarbonitrile is C=C(/C=C\C=N\C)CSc1nc(C2CC2)c(C#N)c(-c2ccc(OCCOC)cc2)c1C#N.
What is the InChIKey of 2-cyclopropyl-4-[4-(2-methoxyethoxy)phenyl]-6-[(Z)-2-methylidene-5-methyliminopent-3-enyl]sulfanylpyridine-3,5-dicarbonitrile?
The InChIKey is AKBGJADMFDVGHM-KYMHBGJHSA-N. The full InChI is InChI=1S/C26H26N4O2S/c1-18(5-4-12-29-2)17-33-26-23(16-28)24(22(15-27)25(30-26)20-6-7-20)19-8-10-21(11-9-19)32-14-13-31-3/h4-5,8-12,20H,1,6-7,13-14,17H2,2-3H3/b5-4-,29-12+.
What are the key properties of 2-cyclopropyl-4-[4-(2-methoxyethoxy)phenyl]-6-[(Z)-2-methylidene-5-methyliminopent-3-enyl]sulfanylpyridine-3,5-dicarbonitrile?
2-cyclopropyl-4-[4-(2-methoxyethoxy)phenyl]-6-[(Z)-2-methylidene-5-methyliminopent-3-enyl]sulfanylpyridine-3,5-dicarbonitrile has a molecular weight of 458.59 g/mol, XLogP of 5.30, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclopropyl-4-[4-(2-methoxyethoxy)phenyl]-6-[(Z)-2-methylidene-5-methyliminopent-3-enyl]sulfanylpyridine-3,5-dicarbonitrile is sourced from PubChem (CID 176710016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).