ethyl 4,5-dimethyl-2-[[(4S)-3-methyl-5-oxo-1-phenyl-4H-pyrazol-4-yl]methylideneamino]thiophene-3-carboxylate

C20H21N3O3S — CID 92538915

IUPACethyl 4,5-dimethyl-2-[[(4S)-3-methyl-5-oxo-1-phenyl-4H-pyrazol-4-yl]methylideneamino]thiophene-3-carboxylate
SMILESCCOC(=O)c1c(N=C[C@@H]2C(=O)N(c3ccccc3)N=C2C)sc(C)c1C
InChIInChI=1S/C20H21N3O3S/c1-5-26-20(25)17-12(2)14(4)27-18(17)21-11-16-13(3)22-23(19(16)24)15-9-7-6-8-10-15/h6-11,16H,5H2,1-4H3/t16-/m0/s1
InChIKeyWSXQULLQWIVCAR-INIZCTEOSA-N
MW383.47 g/mol
LogP4.28
Rot. Bonds5

About ethyl 4,5-dimethyl-2-[[(4S)-3-methyl-5-oxo-1-phenyl-4H-pyrazol-4-yl]methylideneamino]thiophene-3-carboxylate

ethyl 4,5-dimethyl-2-[[(4S)-3-methyl-5-oxo-1-phenyl-4H-pyrazol-4-yl]methylideneamino]thiophene-3-carboxylate (PubChem CID 92538915) has the molecular formula C20H21N3O3S and a molecular weight of 383.47 g/mol. Its IUPAC name is ethyl 4,5-dimethyl-2-[[(4S)-3-methyl-5-oxo-1-phenyl-4H-pyrazol-4-yl]methylideneamino]thiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 4,5-dimethyl-2-[[(4S)-3-methyl-5-oxo-1-phenyl-4H-pyrazol-4-yl]methylideneamino]thiophene-3-carboxylate
PubChem CID92538915
Molecular FormulaC20H21N3O3S
Molecular Weight383.47 g/mol
Exact Mass383.13
IUPAC Nameethyl 4,5-dimethyl-2-[[(4S)-3-methyl-5-oxo-1-phenyl-4H-pyrazol-4-yl]methylideneamino]thiophene-3-carboxylate
SMILESCCOC(=O)c1c(N=C[C@@H]2C(=O)N(c3ccccc3)N=C2C)sc(C)c1C
InChIInChI=1S/C20H21N3O3S/c1-5-26-20(25)17-12(2)14(4)27-18(17)21-11-16-13(3)22-23(19(16)24)15-9-7-6-8-10-15/h6-11,16H,5H2,1-4H3/t16-/m0/s1
InChIKeyWSXQULLQWIVCAR-INIZCTEOSA-N
XLogP4.28
TPSA71.33 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.47
LogP ≤ 54.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-[(1,3-dioxoinden-2-yl)methylideneamino]-4,5-dimethylthiophene-3-carboxylate
CID 4156714
4-[(4-ethoxyphenyl)iminomethyl]-5-methyl-2-phenyl-4H-pyrazol-3-one
CID 3796701
N-[4-[[(4R)-3-methyl-5-oxo-1-phenyl-4H-pyrazol-4-yl]methylideneamino]phenyl]acetamide
CID 27869886
diethyl 5-[(Z)-3-cyano-4-[(4S)-3-methyl-5-oxo-1-phenyl-4H-pyrazol-4-yl]-2-oxobut-3-enyl]-3-methylthiophene-2,4-dicarboxylate
CID 124546144
2-methyl-6-[(3-methyl-5-oxo-1-phenyl-4H-pyrazol-4-yl)methylideneamino]benzoic acid
CID 170398545
ethyl 2-[(4,4-dimethyl-2,6-dioxocyclohexyl)methylideneamino]-4,5-dimethylthiophene-3-carboxylate
CID 749702
(4R)-5-methyl-4-[(2-methylphenyl)iminomethyl]-2-phenyl-4H-pyrazol-3-one
CID 98154512
N-[(E)-(3-methyl-5-oxo-1-phenyl-4H-pyrazol-4-yl)methylideneamino]acetamide
CID 21230929
ethyl 2-[(E)-[2-(2,4-dimethylphenyl)-3-hydroxy-1-oxoisoquinolin-4-yl]methylideneamino]-4,5-dimethylthiophene-3-carboxylate
CID 135544703
ethyl 2-[[2-(2,4-dimethylphenyl)-3-hydroxy-1-oxoisoquinolin-4-yl]methylideneamino]-4,5-dimethylthiophene-3-carboxylate
CID 5235496
ethyl 2-[(E)-(2,4-dihydroxyphenyl)methylideneamino]-4,5-dimethylthiophene-3-carboxylate
CID 135648554
ethyl 4-[(3-ethoxycarbonyl-5-oxo-1-phenyl-4H-pyrazol-4-yl)methylidene]-5-oxo-1-phenylpyrazole-3-carboxylate
CID 2750322

Frequently Asked Questions

What is the IUPAC name of ethyl 4,5-dimethyl-2-[[(4S)-3-methyl-5-oxo-1-phenyl-4H-pyrazol-4-yl]methylideneamino]thiophene-3-carboxylate?
The IUPAC name of ethyl 4,5-dimethyl-2-[[(4S)-3-methyl-5-oxo-1-phenyl-4H-pyrazol-4-yl]methylideneamino]thiophene-3-carboxylate (CID 92538915) is ethyl 4,5-dimethyl-2-[[(4S)-3-methyl-5-oxo-1-phenyl-4H-pyrazol-4-yl]methylideneamino]thiophene-3-carboxylate.
What is the SMILES notation for ethyl 4,5-dimethyl-2-[[(4S)-3-methyl-5-oxo-1-phenyl-4H-pyrazol-4-yl]methylideneamino]thiophene-3-carboxylate?
The canonical SMILES for ethyl 4,5-dimethyl-2-[[(4S)-3-methyl-5-oxo-1-phenyl-4H-pyrazol-4-yl]methylideneamino]thiophene-3-carboxylate is CCOC(=O)c1c(N=C[C@@H]2C(=O)N(c3ccccc3)N=C2C)sc(C)c1C.
What is the InChIKey of ethyl 4,5-dimethyl-2-[[(4S)-3-methyl-5-oxo-1-phenyl-4H-pyrazol-4-yl]methylideneamino]thiophene-3-carboxylate?
The InChIKey is WSXQULLQWIVCAR-INIZCTEOSA-N. The full InChI is InChI=1S/C20H21N3O3S/c1-5-26-20(25)17-12(2)14(4)27-18(17)21-11-16-13(3)22-23(19(16)24)15-9-7-6-8-10-15/h6-11,16H,5H2,1-4H3/t16-/m0/s1.
What are the key properties of ethyl 4,5-dimethyl-2-[[(4S)-3-methyl-5-oxo-1-phenyl-4H-pyrazol-4-yl]methylideneamino]thiophene-3-carboxylate?
ethyl 4,5-dimethyl-2-[[(4S)-3-methyl-5-oxo-1-phenyl-4H-pyrazol-4-yl]methylideneamino]thiophene-3-carboxylate has a molecular weight of 383.47 g/mol, XLogP of 4.28, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4,5-dimethyl-2-[[(4S)-3-methyl-5-oxo-1-phenyl-4H-pyrazol-4-yl]methylideneamino]thiophene-3-carboxylate is sourced from PubChem (CID 92538915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).