(2Z)-2-[5-methyl-3-(4-methylphenyl)imino-1H-indol-2-ylidene]-2-thiophen-2-ylacetonitrile

C22H17N3S — CID 135447778

IUPAC(2Z)-2-[5-methyl-3-(4-methylphenyl)imino-1H-indol-2-ylidene]-2-thiophen-2-ylacetonitrile
SMILESCc1ccc(/N=C2C(=C(\C#N)c3cccs3)/Nc3ccc(C)cc3/2)cc1
InChIInChI=1S/C22H17N3S/c1-14-5-8-16(9-6-14)24-21-17-12-15(2)7-10-19(17)25-22(21)18(13-23)20-4-3-11-26-20/h3-12,25H,1-2H3/b22-18-,24-21+
InChIKeyNQQYVWKZJXXJMX-GCGFSECMSA-N
MW355.47 g/mol
LogP5.85
Rot. Bonds2

About (2Z)-2-[5-methyl-3-(4-methylphenyl)imino-1H-indol-2-ylidene]-2-thiophen-2-ylacetonitrile

(2Z)-2-[5-methyl-3-(4-methylphenyl)imino-1H-indol-2-ylidene]-2-thiophen-2-ylacetonitrile (PubChem CID 135447778) has the molecular formula C22H17N3S and a molecular weight of 355.47 g/mol. Its IUPAC name is (2Z)-2-[5-methyl-3-(4-methylphenyl)imino-1H-indol-2-ylidene]-2-thiophen-2-ylacetonitrile.

Molecular Properties

Compound Name(2Z)-2-[5-methyl-3-(4-methylphenyl)imino-1H-indol-2-ylidene]-2-thiophen-2-ylacetonitrile
PubChem CID135447778
Molecular FormulaC22H17N3S
Molecular Weight355.47 g/mol
Exact Mass355.11
IUPAC Name(2Z)-2-[5-methyl-3-(4-methylphenyl)imino-1H-indol-2-ylidene]-2-thiophen-2-ylacetonitrile
SMILESCc1ccc(/N=C2C(=C(\C#N)c3cccs3)/Nc3ccc(C)cc3/2)cc1
InChIInChI=1S/C22H17N3S/c1-14-5-8-16(9-6-14)24-21-17-12-15(2)7-10-19(17)25-22(21)18(13-23)20-4-3-11-26-20/h3-12,25H,1-2H3/b22-18-,24-21+
InChIKeyNQQYVWKZJXXJMX-GCGFSECMSA-N
XLogP5.85
TPSA48.18 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500355.47
LogP ≤ 55.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (2Z)-2-[5-methyl-3-(4-methylphenyl)imino-1H-indol-2-ylidene]-2-thiophen-2-ylacetonitrile with MolForge

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Related Compounds

5-(2-sulfanylidenespiro[1H-indole-3,1'-cyclohexane]-5-yl)thiophene-2-carbonitrile
CID 9836954
4-(2-sulfanylidenespiro[1H-indole-3,1'-cyclohexane]-5-yl)thiophene-2-carbonitrile
CID 9949175
4-methyl-5-(2-sulfanylidenespiro[1H-indole-3,1'-cyclohexane]-5-yl)thiophene-2-carbonitrile
CID 10382522
4-(2,2,4-Trimethyl-1,2-dihydroquinolin-6-yl)thiophene-2-carbonitrile
CID 10446402
5-(2,2,4-Trimethyl-1,2-dihydroquinolin-6-yl)thiophene-2-carbonitrile
CID 23433542
4-propyl-5-(2-sulfanylidenespiro[1H-indole-3,1'-cyclohexane]-5-yl)thiophene-2-carbonitrile
CID 10406621
4-butyl-5-(2-sulfanylidenespiro[1H-indole-3,1'-cyclohexane]-5-yl)thiophene-2-carbonitrile
CID 10429892
5-Methyl-4-(2,2,4-trimethyl-1,2-dihydroquinolin-6-yl)thiophene-2-carbonitrile
CID 44354707
3-(2,2,4-Trimethyl-1,2-dihydro-quinolin-6-yl)-thiophene-2-carbonitrile
CID 44354756
4-Methyl-5-(2,2,4-trimethyl-1,2-dihydroquinolin-6-yl)thiophene-2-carbonitrile
CID 44354886
2-methyl-2-phenyl-4-thiophen-2-yl-1H-quinazoline
CID 21812385
4-(2,3,3-Trimethyl-1,2-dihydroindol-5-yl)thiophene-2-carbonitrile
CID 9903495

Frequently Asked Questions

What is the IUPAC name of (2Z)-2-[5-methyl-3-(4-methylphenyl)imino-1H-indol-2-ylidene]-2-thiophen-2-ylacetonitrile?
The IUPAC name of (2Z)-2-[5-methyl-3-(4-methylphenyl)imino-1H-indol-2-ylidene]-2-thiophen-2-ylacetonitrile (CID 135447778) is (2Z)-2-[5-methyl-3-(4-methylphenyl)imino-1H-indol-2-ylidene]-2-thiophen-2-ylacetonitrile.
What is the SMILES notation for (2Z)-2-[5-methyl-3-(4-methylphenyl)imino-1H-indol-2-ylidene]-2-thiophen-2-ylacetonitrile?
The canonical SMILES for (2Z)-2-[5-methyl-3-(4-methylphenyl)imino-1H-indol-2-ylidene]-2-thiophen-2-ylacetonitrile is Cc1ccc(/N=C2C(=C(\C#N)c3cccs3)/Nc3ccc(C)cc3/2)cc1.
What is the InChIKey of (2Z)-2-[5-methyl-3-(4-methylphenyl)imino-1H-indol-2-ylidene]-2-thiophen-2-ylacetonitrile?
The InChIKey is NQQYVWKZJXXJMX-GCGFSECMSA-N. The full InChI is InChI=1S/C22H17N3S/c1-14-5-8-16(9-6-14)24-21-17-12-15(2)7-10-19(17)25-22(21)18(13-23)20-4-3-11-26-20/h3-12,25H,1-2H3/b22-18-,24-21+.
What are the key properties of (2Z)-2-[5-methyl-3-(4-methylphenyl)imino-1H-indol-2-ylidene]-2-thiophen-2-ylacetonitrile?
(2Z)-2-[5-methyl-3-(4-methylphenyl)imino-1H-indol-2-ylidene]-2-thiophen-2-ylacetonitrile has a molecular weight of 355.47 g/mol, XLogP of 5.85, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-2-[5-methyl-3-(4-methylphenyl)imino-1H-indol-2-ylidene]-2-thiophen-2-ylacetonitrile is sourced from PubChem (CID 135447778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).