methyl 6-methyl-2-[(E)-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methylideneamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate

C21H22N4O3S — CID 135645852

IUPACmethyl 6-methyl-2-[(E)-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methylideneamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
SMILESCOC(=O)c1c(/N=C/c2c(C)[nH]n(-c3ccccc3)c2=O)sc2c1CCN(C)C2
InChIInChI=1S/C21H22N4O3S/c1-13-16(20(26)25(23-13)14-7-5-4-6-8-14)11-22-19-18(21(27)28-3)15-9-10-24(2)12-17(15)29-19/h4-8,11,23H,9-10,12H2,1-3H3/b22-11+
InChIKeyIIIOECDKBFMLOJ-SSDVNMTOSA-N
MW410.50 g/mol
LogP3.06
Rot. Bonds4

About methyl 6-methyl-2-[(E)-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methylideneamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate

methyl 6-methyl-2-[(E)-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methylideneamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate (PubChem CID 135645852) has the molecular formula C21H22N4O3S and a molecular weight of 410.50 g/mol. Its IUPAC name is methyl 6-methyl-2-[(E)-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methylideneamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 6-methyl-2-[(E)-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methylideneamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
PubChem CID135645852
Molecular FormulaC21H22N4O3S
Molecular Weight410.50 g/mol
Exact Mass410.14
IUPAC Namemethyl 6-methyl-2-[(E)-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methylideneamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
SMILESCOC(=O)c1c(/N=C/c2c(C)[nH]n(-c3ccccc3)c2=O)sc2c1CCN(C)C2
InChIInChI=1S/C21H22N4O3S/c1-13-16(20(26)25(23-13)14-7-5-4-6-8-14)11-22-19-18(21(27)28-3)15-9-10-24(2)12-17(15)29-19/h4-8,11,23H,9-10,12H2,1-3H3/b22-11+
InChIKeyIIIOECDKBFMLOJ-SSDVNMTOSA-N
XLogP3.06
TPSA79.69 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.50
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze methyl 6-methyl-2-[(E)-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methylideneamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate with MolForge

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Related Compounds

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-[(E)-[5-methyl-2-(4-methylphenyl)-3-oxo-1H-pyrazol-4-yl]methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 135437534
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
ethyl 2-[(E)-(2-hydroxyphenyl)methylideneamino]-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
CID 135549513
tert-butyl 2-[(Z)-(2-hydroxyphenyl)methylideneamino]-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
CID 135630119
ethyl 2-[(E)-[2-(2,4-dimethylphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 135488524
2-methyl-6-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methylideneamino]benzoic acid
CID 170524683
methyl 2-[(1-benzyl-6-hydroxy-2,4-dioxopyrimidin-5-yl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 3874597
ethyl 2-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methylideneamino]-4-(2-methylpropyl)thiophene-3-carboxylate
CID 3723830
tert-butyl 2-[(5-tert-butyl-2-hydroxyphenyl)methylideneamino]-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
CID 135625608
4-[(E)-1,3-benzothiazol-2-yliminomethyl]-5-methyl-2-phenyl-1H-pyrazol-3-one
CID 135657795

Frequently Asked Questions

What is the IUPAC name of methyl 6-methyl-2-[(E)-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methylideneamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate?
The IUPAC name of methyl 6-methyl-2-[(E)-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methylideneamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate (CID 135645852) is methyl 6-methyl-2-[(E)-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methylideneamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate.
What is the SMILES notation for methyl 6-methyl-2-[(E)-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methylideneamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate?
The canonical SMILES for methyl 6-methyl-2-[(E)-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methylideneamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate is COC(=O)c1c(/N=C/c2c(C)[nH]n(-c3ccccc3)c2=O)sc2c1CCN(C)C2.
What is the InChIKey of methyl 6-methyl-2-[(E)-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methylideneamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate?
The InChIKey is IIIOECDKBFMLOJ-SSDVNMTOSA-N. The full InChI is InChI=1S/C21H22N4O3S/c1-13-16(20(26)25(23-13)14-7-5-4-6-8-14)11-22-19-18(21(27)28-3)15-9-10-24(2)12-17(15)29-19/h4-8,11,23H,9-10,12H2,1-3H3/b22-11+.
What are the key properties of methyl 6-methyl-2-[(E)-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methylideneamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate?
methyl 6-methyl-2-[(E)-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methylideneamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate has a molecular weight of 410.50 g/mol, XLogP of 3.06, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-methyl-2-[(E)-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methylideneamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate is sourced from PubChem (CID 135645852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).