2-[2,5-dimethyl-3-[(Z)-[[5-(trifluoromethyl)-2-pyridinyl]hydrazinylidene]methyl]pyrrol-1-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile

C22H20F3N5S — CID 126076972

IUPAC2-[2,5-dimethyl-3-[(Z)-[[5-(trifluoromethyl)-2-pyridinyl]hydrazinylidene]methyl]pyrrol-1-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile
SMILESCc1cc(/C=N\Nc2ccc(C(F)(F)F)cn2)c(C)n1-c1sc2c(c1C#N)CCCC2
InChIInChI=1S/C22H20F3N5S/c1-13-9-15(11-28-29-20-8-7-16(12-27-20)22(23,24)25)14(2)30(13)21-18(10-26)17-5-3-4-6-19(17)31-21/h7-9,11-12H,3-6H2,1-2H3,(H,27,29)/b28-11-
InChIKeyZZQJNUKGXRVTIR-FXMZOFOKSA-N
MW443.50 g/mol
LogP5.77
Rot. Bonds4

About 2-[2,5-dimethyl-3-[(Z)-[[5-(trifluoromethyl)-2-pyridinyl]hydrazinylidene]methyl]pyrrol-1-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile

2-[2,5-dimethyl-3-[(Z)-[[5-(trifluoromethyl)-2-pyridinyl]hydrazinylidene]methyl]pyrrol-1-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile (PubChem CID 126076972) has the molecular formula C22H20F3N5S and a molecular weight of 443.50 g/mol. Its IUPAC name is 2-[2,5-dimethyl-3-[(Z)-[[5-(trifluoromethyl)-2-pyridinyl]hydrazinylidene]methyl]pyrrol-1-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile.

Molecular Properties

Compound Name2-[2,5-dimethyl-3-[(Z)-[[5-(trifluoromethyl)-2-pyridinyl]hydrazinylidene]methyl]pyrrol-1-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile
PubChem CID126076972
Molecular FormulaC22H20F3N5S
Molecular Weight443.50 g/mol
Exact Mass443.14
IUPAC Name2-[2,5-dimethyl-3-[(Z)-[[5-(trifluoromethyl)-2-pyridinyl]hydrazinylidene]methyl]pyrrol-1-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile
SMILESCc1cc(/C=N\Nc2ccc(C(F)(F)F)cn2)c(C)n1-c1sc2c(c1C#N)CCCC2
InChIInChI=1S/C22H20F3N5S/c1-13-9-15(11-28-29-20-8-7-16(12-27-20)22(23,24)25)14(2)30(13)21-18(10-26)17-5-3-4-6-19(17)31-21/h7-9,11-12H,3-6H2,1-2H3,(H,27,29)/b28-11-
InChIKeyZZQJNUKGXRVTIR-FXMZOFOKSA-N
XLogP5.77
TPSA66.00 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.50
LogP ≤ 55.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[2,5-dimethyl-3-[(E)-(phenylhydrazinylidene)methyl]pyrrol-1-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile
CID 126001187
N-[(E)-[1-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-4-methylbenzenesulfonamide
CID 126002761
N-[(E)-[1-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-4-(2,5-dimethylpyrrol-1-yl)benzamide
CID 126005630
N-[[2,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrol-3-yl]methylideneamino]-5-(trifluoromethyl)pyridin-2-amine
CID 2322247
N-[(Z)-(2,5-dimethyl-1-naphthalen-1-ylpyrrol-3-yl)methylideneamino]-5-(trifluoromethyl)pyridin-2-amine
CID 126110569
4-[(E)-1-cyano-2-[1-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2,5-dimethylpyrrol-3-yl]ethenyl]benzoic acid
CID 2234708
2-[3-[(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)iminomethyl]-2,5-dimethylpyrrol-1-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile
CID 4543482
N-[(2,4-dimethylphenyl)methylideneamino]-5-(trifluoromethyl)pyridin-2-amine
CID 4854807
2-[2,5-dimethyl-3-[(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]pyrrol-1-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile
CID 3336387
2-[3-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]-2,5-dimethylpyrrol-1-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile
CID 3927242
2-[3-[[(2-cyanoacetyl)hydrazinylidene]methyl]-2,5-dimethylpyrrol-1-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid
CID 5126656
N-[(Z)-(6-methyl-1,3-benzodioxol-5-yl)methylideneamino]-5-(trifluoromethyl)pyridin-2-amine
CID 126075676

Frequently Asked Questions

What is the IUPAC name of 2-[2,5-dimethyl-3-[(Z)-[[5-(trifluoromethyl)-2-pyridinyl]hydrazinylidene]methyl]pyrrol-1-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile?
The IUPAC name of 2-[2,5-dimethyl-3-[(Z)-[[5-(trifluoromethyl)-2-pyridinyl]hydrazinylidene]methyl]pyrrol-1-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile (CID 126076972) is 2-[2,5-dimethyl-3-[(Z)-[[5-(trifluoromethyl)-2-pyridinyl]hydrazinylidene]methyl]pyrrol-1-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile.
What is the SMILES notation for 2-[2,5-dimethyl-3-[(Z)-[[5-(trifluoromethyl)-2-pyridinyl]hydrazinylidene]methyl]pyrrol-1-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile?
The canonical SMILES for 2-[2,5-dimethyl-3-[(Z)-[[5-(trifluoromethyl)-2-pyridinyl]hydrazinylidene]methyl]pyrrol-1-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile is Cc1cc(/C=N\Nc2ccc(C(F)(F)F)cn2)c(C)n1-c1sc2c(c1C#N)CCCC2.
What is the InChIKey of 2-[2,5-dimethyl-3-[(Z)-[[5-(trifluoromethyl)-2-pyridinyl]hydrazinylidene]methyl]pyrrol-1-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile?
The InChIKey is ZZQJNUKGXRVTIR-FXMZOFOKSA-N. The full InChI is InChI=1S/C22H20F3N5S/c1-13-9-15(11-28-29-20-8-7-16(12-27-20)22(23,24)25)14(2)30(13)21-18(10-26)17-5-3-4-6-19(17)31-21/h7-9,11-12H,3-6H2,1-2H3,(H,27,29)/b28-11-.
What are the key properties of 2-[2,5-dimethyl-3-[(Z)-[[5-(trifluoromethyl)-2-pyridinyl]hydrazinylidene]methyl]pyrrol-1-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile?
2-[2,5-dimethyl-3-[(Z)-[[5-(trifluoromethyl)-2-pyridinyl]hydrazinylidene]methyl]pyrrol-1-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile has a molecular weight of 443.50 g/mol, XLogP of 5.77, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,5-dimethyl-3-[(Z)-[[5-(trifluoromethyl)-2-pyridinyl]hydrazinylidene]methyl]pyrrol-1-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile is sourced from PubChem (CID 126076972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).