diethyl 3-methyl-5-[[(Z)-(3-methylidene-5-oxo-1-phenylpyrazolidin-4-ylidene)methyl]amino]thiophene-2,4-dicarboxylate

C22H23N3O5S — CID 2253126

IUPACdiethyl 3-methyl-5-[[(Z)-(3-methylidene-5-oxo-1-phenylpyrazolidin-4-ylidene)methyl]amino]thiophene-2,4-dicarboxylate
SMILESC=c1[nH]n(-c2ccccc2)c(=O)/c1=C\Nc1sc(C(=O)OCC)c(C)c1C(=O)OCC
InChIInChI=1S/C22H23N3O5S/c1-5-29-21(27)17-13(3)18(22(28)30-6-2)31-19(17)23-12-16-14(4)24-25(20(16)26)15-10-8-7-9-11-15/h7-12,23-24H,4-6H2,1-3H3/b16-12-
InChIKeyCYOUWLRMLBHRSO-VBKFSLOCSA-N
MW441.51 g/mol
LogP2.15
Rot. Bonds7

About diethyl 3-methyl-5-[[(Z)-(3-methylidene-5-oxo-1-phenylpyrazolidin-4-ylidene)methyl]amino]thiophene-2,4-dicarboxylate

diethyl 3-methyl-5-[[(Z)-(3-methylidene-5-oxo-1-phenylpyrazolidin-4-ylidene)methyl]amino]thiophene-2,4-dicarboxylate (PubChem CID 2253126) has the molecular formula C22H23N3O5S and a molecular weight of 441.51 g/mol. Its IUPAC name is diethyl 3-methyl-5-[[(Z)-(3-methylidene-5-oxo-1-phenylpyrazolidin-4-ylidene)methyl]amino]thiophene-2,4-dicarboxylate.

Molecular Properties

Compound Namediethyl 3-methyl-5-[[(Z)-(3-methylidene-5-oxo-1-phenylpyrazolidin-4-ylidene)methyl]amino]thiophene-2,4-dicarboxylate
PubChem CID2253126
Molecular FormulaC22H23N3O5S
Molecular Weight441.51 g/mol
Exact Mass441.14
IUPAC Namediethyl 3-methyl-5-[[(Z)-(3-methylidene-5-oxo-1-phenylpyrazolidin-4-ylidene)methyl]amino]thiophene-2,4-dicarboxylate
SMILESC=c1[nH]n(-c2ccccc2)c(=O)/c1=C\Nc1sc(C(=O)OCC)c(C)c1C(=O)OCC
InChIInChI=1S/C22H23N3O5S/c1-5-29-21(27)17-13(3)18(22(28)30-6-2)31-19(17)23-12-16-14(4)24-25(20(16)26)15-10-8-7-9-11-15/h7-12,23-24H,4-6H2,1-3H3/b16-12-
InChIKeyCYOUWLRMLBHRSO-VBKFSLOCSA-N
XLogP2.15
TPSA102.42 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.51
LogP ≤ 52.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

diethyl 5-[[(Z)-[1-(4-chlorophenyl)-3-methylidene-5-oxopyrazolidin-4-ylidene]methyl]amino]-3-methylthiophene-2,4-dicarboxylate
CID 2254002
ethyl 2-[(3-methylidene-5-oxo-1-phenylpyrazolidin-4-ylidene)methylamino]benzoate
CID 5190129
diethyl 5-benzamido-3-methylthiophene-2,4-dicarboxylate
CID 979455
5-methylidene-2-phenyl-4-[(2H-tetrazol-5-ylamino)methylidene]pyrazolidin-3-one
CID 6894187
diethyl 5-[(2,2-diphenylacetyl)carbamothioylamino]-3-methylthiophene-2,4-dicarboxylate
CID 5026127
diethyl 5-[(2-benzoyloxyacetyl)amino]-3-methylthiophene-2,4-dicarboxylate
CID 2516867
diethyl 3-methyl-5-[(2-naphthalen-2-ylacetyl)amino]thiophene-2,4-dicarboxylate
CID 16849356
diethyl 5-(benzylcarbamothioylamino)-3-methylthiophene-2,4-dicarboxylate
CID 19649307
diethyl 5-[[4-[[3,5-bis(ethoxycarbonyl)-4-methylthiophen-2-yl]carbamoyl]benzoyl]amino]-3-methylthiophene-2,4-dicarboxylate
CID 5050766
diethyl 3-methyl-5-(3-phenoxypropanoylamino)thiophene-2,4-dicarboxylate
CID 1050664
diethyl 3-methyl-5-[(2-oxochromene-3-carbonyl)amino]thiophene-2,4-dicarboxylate
CID 599310
diethyl 5-[[2-(4-chlorophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylideneamino]-3-methylthiophene-2,4-dicarboxylate
CID 2857220

Frequently Asked Questions

What is the IUPAC name of diethyl 3-methyl-5-[[(Z)-(3-methylidene-5-oxo-1-phenylpyrazolidin-4-ylidene)methyl]amino]thiophene-2,4-dicarboxylate?
The IUPAC name of diethyl 3-methyl-5-[[(Z)-(3-methylidene-5-oxo-1-phenylpyrazolidin-4-ylidene)methyl]amino]thiophene-2,4-dicarboxylate (CID 2253126) is diethyl 3-methyl-5-[[(Z)-(3-methylidene-5-oxo-1-phenylpyrazolidin-4-ylidene)methyl]amino]thiophene-2,4-dicarboxylate.
What is the SMILES notation for diethyl 3-methyl-5-[[(Z)-(3-methylidene-5-oxo-1-phenylpyrazolidin-4-ylidene)methyl]amino]thiophene-2,4-dicarboxylate?
The canonical SMILES for diethyl 3-methyl-5-[[(Z)-(3-methylidene-5-oxo-1-phenylpyrazolidin-4-ylidene)methyl]amino]thiophene-2,4-dicarboxylate is C=c1[nH]n(-c2ccccc2)c(=O)/c1=C\Nc1sc(C(=O)OCC)c(C)c1C(=O)OCC.
What is the InChIKey of diethyl 3-methyl-5-[[(Z)-(3-methylidene-5-oxo-1-phenylpyrazolidin-4-ylidene)methyl]amino]thiophene-2,4-dicarboxylate?
The InChIKey is CYOUWLRMLBHRSO-VBKFSLOCSA-N. The full InChI is InChI=1S/C22H23N3O5S/c1-5-29-21(27)17-13(3)18(22(28)30-6-2)31-19(17)23-12-16-14(4)24-25(20(16)26)15-10-8-7-9-11-15/h7-12,23-24H,4-6H2,1-3H3/b16-12-.
What are the key properties of diethyl 3-methyl-5-[[(Z)-(3-methylidene-5-oxo-1-phenylpyrazolidin-4-ylidene)methyl]amino]thiophene-2,4-dicarboxylate?
diethyl 3-methyl-5-[[(Z)-(3-methylidene-5-oxo-1-phenylpyrazolidin-4-ylidene)methyl]amino]thiophene-2,4-dicarboxylate has a molecular weight of 441.51 g/mol, XLogP of 2.15, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 3-methyl-5-[[(Z)-(3-methylidene-5-oxo-1-phenylpyrazolidin-4-ylidene)methyl]amino]thiophene-2,4-dicarboxylate is sourced from PubChem (CID 2253126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).