2-[(5E)-4-hexyl-5-(1-methylquinolin-4-ylidene)thiophen-2-ylidene]propanedinitrile

C23H23N3S — CID 177394873

IUPAC2-[(5E)-4-hexyl-5-(1-methylquinolin-4-ylidene)thiophen-2-ylidene]propanedinitrile
SMILESCCCCCCc1cc(=C(C#N)C#N)s/c1=C1\C=CN(C)c2ccccc21
InChIInChI=1S/C23H23N3S/c1-3-4-5-6-9-17-14-22(18(15-24)16-25)27-23(17)20-12-13-26(2)21-11-8-7-10-19(20)21/h7-8,10-14H,3-6,9H2,1-2H3/b23-20+
InChIKeyGFDDXGYDUBZBAK-BSYVCWPDSA-N
MW373.53 g/mol
LogP4.23
Rot. Bonds5

About 2-[(5E)-4-hexyl-5-(1-methylquinolin-4-ylidene)thiophen-2-ylidene]propanedinitrile

2-[(5E)-4-hexyl-5-(1-methylquinolin-4-ylidene)thiophen-2-ylidene]propanedinitrile (PubChem CID 177394873) has the molecular formula C23H23N3S and a molecular weight of 373.53 g/mol. Its IUPAC name is 2-[(5E)-4-hexyl-5-(1-methylquinolin-4-ylidene)thiophen-2-ylidene]propanedinitrile.

Molecular Properties

Compound Name2-[(5E)-4-hexyl-5-(1-methylquinolin-4-ylidene)thiophen-2-ylidene]propanedinitrile
PubChem CID177394873
Molecular FormulaC23H23N3S
Molecular Weight373.53 g/mol
Exact Mass373.16
IUPAC Name2-[(5E)-4-hexyl-5-(1-methylquinolin-4-ylidene)thiophen-2-ylidene]propanedinitrile
SMILESCCCCCCc1cc(=C(C#N)C#N)s/c1=C1\C=CN(C)c2ccccc21
InChIInChI=1S/C23H23N3S/c1-3-4-5-6-9-17-14-22(18(15-24)16-25)27-23(17)20-12-13-26(2)21-11-8-7-10-19(20)21/h7-8,10-14H,3-6,9H2,1-2H3/b23-20+
InChIKeyGFDDXGYDUBZBAK-BSYVCWPDSA-N
XLogP4.23
TPSA50.82 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.53
LogP ≤ 54.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[4-(dicyanomethylidene)-3-hexadecylcyclohexa-2,5-dien-1-ylidene]propanedinitrile
CID 15700736
2-[2-[5-[5-[5-[4,6-bis(dicyanomethylidene)-5,5-difluorocyclopenta[b]thiophen-2-yl]-4-hexylthiophen-2-yl]thiophen-2-yl]-3-hexylthiophen-2-yl]-6-(dicyanomethylidene)-5,5-difluorocyclopenta[b]thiophen-4-ylidene]propanedinitrile
CID 102508669
2-[5-[(5Z)-5-[(5Z)-5-[5-(dicyanomethylidene)thiophen-2-ylidene]-3-hexylthiophen-2-ylidene]-4-hexylthiophen-2-ylidene]thiolan-2-ylidene]propanedinitrile
CID 123969622
1,2-dihexylbenzene;hydrate
CID 172833093
(2E)-2-[(2Z)-2-[(5-bromo-4-hexylthiophen-2-yl)methylidene]-3-oxoinden-1-ylidene]-2-isocyanoacetonitrile
CID 140737466
2-[5,10-dibutyl-2-(dicyanomethylidene)-[1]benzothiolo[7,6-g][1]benzothiol-7-ylidene]propanedinitrile
CID 102232592
2-[4-[(2Z)-1-cyano-2-(1-hexadecylquinolin-4-ylidene)ethylidene]cyclohexa-2,5-dien-1-ylidene]propanedinitrile
CID 177444113
1-dodecyl-2-hexylbenzene
CID 19371073
1-nonyl-2-pentylbenzene
CID 54050070
1-hexadecyl-2-pentylbenzene
CID 53438584
1,2-di(nonadecyl)benzene
CID 101289987
1,2-di(undecyl)benzene
CID 3019479

Frequently Asked Questions

What is the IUPAC name of 2-[(5E)-4-hexyl-5-(1-methylquinolin-4-ylidene)thiophen-2-ylidene]propanedinitrile?
The IUPAC name of 2-[(5E)-4-hexyl-5-(1-methylquinolin-4-ylidene)thiophen-2-ylidene]propanedinitrile (CID 177394873) is 2-[(5E)-4-hexyl-5-(1-methylquinolin-4-ylidene)thiophen-2-ylidene]propanedinitrile.
What is the SMILES notation for 2-[(5E)-4-hexyl-5-(1-methylquinolin-4-ylidene)thiophen-2-ylidene]propanedinitrile?
The canonical SMILES for 2-[(5E)-4-hexyl-5-(1-methylquinolin-4-ylidene)thiophen-2-ylidene]propanedinitrile is CCCCCCc1cc(=C(C#N)C#N)s/c1=C1\C=CN(C)c2ccccc21.
What is the InChIKey of 2-[(5E)-4-hexyl-5-(1-methylquinolin-4-ylidene)thiophen-2-ylidene]propanedinitrile?
The InChIKey is GFDDXGYDUBZBAK-BSYVCWPDSA-N. The full InChI is InChI=1S/C23H23N3S/c1-3-4-5-6-9-17-14-22(18(15-24)16-25)27-23(17)20-12-13-26(2)21-11-8-7-10-19(20)21/h7-8,10-14H,3-6,9H2,1-2H3/b23-20+.
What are the key properties of 2-[(5E)-4-hexyl-5-(1-methylquinolin-4-ylidene)thiophen-2-ylidene]propanedinitrile?
2-[(5E)-4-hexyl-5-(1-methylquinolin-4-ylidene)thiophen-2-ylidene]propanedinitrile has a molecular weight of 373.53 g/mol, XLogP of 4.23, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5E)-4-hexyl-5-(1-methylquinolin-4-ylidene)thiophen-2-ylidene]propanedinitrile is sourced from PubChem (CID 177394873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).