2-[[5-methyl-2-(4-methylphenyl)-3-oxo-1H-pyrazol-4-yl]methylideneamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carbonitrile

C20H18N4OS — CID 1050886

IUPAC2-[[5-methyl-2-(4-methylphenyl)-3-oxo-1H-pyrazol-4-yl]methylideneamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carbonitrile
SMILESCc1ccc(-n2[nH]c(C)c(C=Nc3sc4c(c3C#N)CCC4)c2=O)cc1
InChIInChI=1S/C20H18N4OS/c1-12-6-8-14(9-7-12)24-20(25)17(13(2)23-24)11-22-19-16(10-21)15-4-3-5-18(15)26-19/h6-9,11,23H,3-5H2,1-2H3
InChIKeyBQBDFRFTVLYVJB-UHFFFAOYSA-N
MW362.46 g/mol
LogP3.95
Rot. Bonds3

About 2-[[5-methyl-2-(4-methylphenyl)-3-oxo-1H-pyrazol-4-yl]methylideneamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carbonitrile

2-[[5-methyl-2-(4-methylphenyl)-3-oxo-1H-pyrazol-4-yl]methylideneamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carbonitrile (PubChem CID 1050886) has the molecular formula C20H18N4OS and a molecular weight of 362.46 g/mol. Its IUPAC name is 2-[[5-methyl-2-(4-methylphenyl)-3-oxo-1H-pyrazol-4-yl]methylideneamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carbonitrile.

Molecular Properties

Compound Name2-[[5-methyl-2-(4-methylphenyl)-3-oxo-1H-pyrazol-4-yl]methylideneamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carbonitrile
PubChem CID1050886
Molecular FormulaC20H18N4OS
Molecular Weight362.46 g/mol
Exact Mass362.12
IUPAC Name2-[[5-methyl-2-(4-methylphenyl)-3-oxo-1H-pyrazol-4-yl]methylideneamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carbonitrile
SMILESCc1ccc(-n2[nH]c(C)c(C=Nc3sc4c(c3C#N)CCC4)c2=O)cc1
InChIInChI=1S/C20H18N4OS/c1-12-6-8-14(9-7-12)24-20(25)17(13(2)23-24)11-22-19-16(10-21)15-4-3-5-18(15)26-19/h6-9,11,23H,3-5H2,1-2H3
InChIKeyBQBDFRFTVLYVJB-UHFFFAOYSA-N
XLogP3.95
TPSA73.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.46
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[(E)-[2-(4-iodophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile
CID 135628502
2-[[2-(2,4-dimethylphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylideneamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carbonitrile
CID 1095590
2-[[2-(3-chlorophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile
CID 1104403
ethyl 2-[(E)-[5-methyl-2-(4-methylphenyl)-3-oxo-1H-pyrazol-4-yl]methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 135437534
methyl 2-[(E)-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 135579143
ethyl 2-[[2-(4-iodophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 3129633
ethyl 2-[[2-(4-bromophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 3304993
2-[[6-hydroxy-1-(3-methylphenyl)-2,4-dioxopyrimidin-5-yl]methylideneamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carbonitrile
CID 3116292
2-[[1-(4-chlorophenyl)-6-hydroxy-2,4-dioxopyrimidin-5-yl]methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile
CID 3129636
2-[(E)-(4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)methylideneamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carbonitrile
CID 135538439
2-[(E)-(2-hydroxy-4-methylphenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile
CID 135579139
2-[(E)-(6-hydroxy-4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl)methylideneamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carbonitrile
CID 135635189

Frequently Asked Questions

What is the IUPAC name of 2-[[5-methyl-2-(4-methylphenyl)-3-oxo-1H-pyrazol-4-yl]methylideneamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carbonitrile?
The IUPAC name of 2-[[5-methyl-2-(4-methylphenyl)-3-oxo-1H-pyrazol-4-yl]methylideneamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carbonitrile (CID 1050886) is 2-[[5-methyl-2-(4-methylphenyl)-3-oxo-1H-pyrazol-4-yl]methylideneamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carbonitrile.
What is the SMILES notation for 2-[[5-methyl-2-(4-methylphenyl)-3-oxo-1H-pyrazol-4-yl]methylideneamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carbonitrile?
The canonical SMILES for 2-[[5-methyl-2-(4-methylphenyl)-3-oxo-1H-pyrazol-4-yl]methylideneamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carbonitrile is Cc1ccc(-n2[nH]c(C)c(C=Nc3sc4c(c3C#N)CCC4)c2=O)cc1.
What is the InChIKey of 2-[[5-methyl-2-(4-methylphenyl)-3-oxo-1H-pyrazol-4-yl]methylideneamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carbonitrile?
The InChIKey is BQBDFRFTVLYVJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N4OS/c1-12-6-8-14(9-7-12)24-20(25)17(13(2)23-24)11-22-19-16(10-21)15-4-3-5-18(15)26-19/h6-9,11,23H,3-5H2,1-2H3.
What are the key properties of 2-[[5-methyl-2-(4-methylphenyl)-3-oxo-1H-pyrazol-4-yl]methylideneamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carbonitrile?
2-[[5-methyl-2-(4-methylphenyl)-3-oxo-1H-pyrazol-4-yl]methylideneamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carbonitrile has a molecular weight of 362.46 g/mol, XLogP of 3.95, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-methyl-2-(4-methylphenyl)-3-oxo-1H-pyrazol-4-yl]methylideneamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carbonitrile is sourced from PubChem (CID 1050886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).