diethyl 5-[[(Z)-[1-(4-chlorophenyl)-3-methylidene-5-oxopyrazolidin-4-ylidene]methyl]amino]-3-methylthiophene-2,4-dicarboxylate

C22H22ClN3O5S — CID 2254002

IUPACdiethyl 5-[[(Z)-[1-(4-chlorophenyl)-3-methylidene-5-oxopyrazolidin-4-ylidene]methyl]amino]-3-methylthiophene-2,4-dicarboxylate
SMILESC=c1[nH]n(-c2ccc(Cl)cc2)c(=O)/c1=C\Nc1sc(C(=O)OCC)c(C)c1C(=O)OCC
InChIInChI=1S/C22H22ClN3O5S/c1-5-30-21(28)17-12(3)18(22(29)31-6-2)32-19(17)24-11-16-13(4)25-26(20(16)27)15-9-7-14(23)8-10-15/h7-11,24-25H,4-6H2,1-3H3/b16-11-
InChIKeyJJCZPNSWFSLQSX-WJDWOHSUSA-N
MW475.95 g/mol
LogP2.80
Rot. Bonds7

About diethyl 5-[[(Z)-[1-(4-chlorophenyl)-3-methylidene-5-oxopyrazolidin-4-ylidene]methyl]amino]-3-methylthiophene-2,4-dicarboxylate

diethyl 5-[[(Z)-[1-(4-chlorophenyl)-3-methylidene-5-oxopyrazolidin-4-ylidene]methyl]amino]-3-methylthiophene-2,4-dicarboxylate (PubChem CID 2254002) has the molecular formula C22H22ClN3O5S and a molecular weight of 475.95 g/mol. Its IUPAC name is diethyl 5-[[(Z)-[1-(4-chlorophenyl)-3-methylidene-5-oxopyrazolidin-4-ylidene]methyl]amino]-3-methylthiophene-2,4-dicarboxylate.

Molecular Properties

Compound Namediethyl 5-[[(Z)-[1-(4-chlorophenyl)-3-methylidene-5-oxopyrazolidin-4-ylidene]methyl]amino]-3-methylthiophene-2,4-dicarboxylate
PubChem CID2254002
Molecular FormulaC22H22ClN3O5S
Molecular Weight475.95 g/mol
Exact Mass475.10
IUPAC Namediethyl 5-[[(Z)-[1-(4-chlorophenyl)-3-methylidene-5-oxopyrazolidin-4-ylidene]methyl]amino]-3-methylthiophene-2,4-dicarboxylate
SMILESC=c1[nH]n(-c2ccc(Cl)cc2)c(=O)/c1=C\Nc1sc(C(=O)OCC)c(C)c1C(=O)OCC
InChIInChI=1S/C22H22ClN3O5S/c1-5-30-21(28)17-12(3)18(22(29)31-6-2)32-19(17)24-11-16-13(4)25-26(20(16)27)15-9-7-14(23)8-10-15/h7-11,24-25H,4-6H2,1-3H3/b16-11-
InChIKeyJJCZPNSWFSLQSX-WJDWOHSUSA-N
XLogP2.80
TPSA102.42 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.95
LogP ≤ 52.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze diethyl 5-[[(Z)-[1-(4-chlorophenyl)-3-methylidene-5-oxopyrazolidin-4-ylidene]methyl]amino]-3-methylthiophene-2,4-dicarboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

diethyl 3-methyl-5-[[(Z)-(3-methylidene-5-oxo-1-phenylpyrazolidin-4-ylidene)methyl]amino]thiophene-2,4-dicarboxylate
CID 2253126
ethyl 2-[[(Z)-[1-(4-chlorophenyl)-3-methylidene-5-oxopyrazolidin-4-ylidene]methyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 2253640
diethyl 5-[[2-(4-chlorophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylideneamino]-3-methylthiophene-2,4-dicarboxylate
CID 2857220
diethyl 5-[(4-chlorophenyl)carbamoylamino]-3-methylthiophene-2,4-dicarboxylate
CID 4564046
diethyl 5-[[4-[[3,5-bis(ethoxycarbonyl)-4-methylthiophen-2-yl]carbamoyl]benzoyl]amino]-3-methylthiophene-2,4-dicarboxylate
CID 5050766
diethyl 5-[(2,4-dichlorobenzoyl)amino]-3-methylthiophene-2,4-dicarboxylate
CID 1115915
diethyl 5-[[2-(4,5-dichloro-6-oxopyridazin-1-yl)acetyl]amino]-3-methylthiophene-2,4-dicarboxylate
CID 4006699
ethyl 5-carbamoyl-2-[[2-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]acetyl]amino]-4-methylthiophene-3-carboxylate
CID 17378557
diethyl 5-(carbamothioylamino)-3-methylthiophene-2,4-dicarboxylate
CID 2771018
ethyl 2-[[2-[(4R)-4-(4-chlorophenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]acetyl]amino]-4-methyl-5-(methylcarbamoyl)thiophene-3-carboxylate
CID 2568804
diethyl 5-[[2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-2-cyanoethenyl]amino]-3-methylthiophene-2,4-dicarboxylate
CID 3747311
diethyl 5-[[2-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]-3-methylthiophene-2,4-dicarboxylate
CID 2243434

Frequently Asked Questions

What is the IUPAC name of diethyl 5-[[(Z)-[1-(4-chlorophenyl)-3-methylidene-5-oxopyrazolidin-4-ylidene]methyl]amino]-3-methylthiophene-2,4-dicarboxylate?
The IUPAC name of diethyl 5-[[(Z)-[1-(4-chlorophenyl)-3-methylidene-5-oxopyrazolidin-4-ylidene]methyl]amino]-3-methylthiophene-2,4-dicarboxylate (CID 2254002) is diethyl 5-[[(Z)-[1-(4-chlorophenyl)-3-methylidene-5-oxopyrazolidin-4-ylidene]methyl]amino]-3-methylthiophene-2,4-dicarboxylate.
What is the SMILES notation for diethyl 5-[[(Z)-[1-(4-chlorophenyl)-3-methylidene-5-oxopyrazolidin-4-ylidene]methyl]amino]-3-methylthiophene-2,4-dicarboxylate?
The canonical SMILES for diethyl 5-[[(Z)-[1-(4-chlorophenyl)-3-methylidene-5-oxopyrazolidin-4-ylidene]methyl]amino]-3-methylthiophene-2,4-dicarboxylate is C=c1[nH]n(-c2ccc(Cl)cc2)c(=O)/c1=C\Nc1sc(C(=O)OCC)c(C)c1C(=O)OCC.
What is the InChIKey of diethyl 5-[[(Z)-[1-(4-chlorophenyl)-3-methylidene-5-oxopyrazolidin-4-ylidene]methyl]amino]-3-methylthiophene-2,4-dicarboxylate?
The InChIKey is JJCZPNSWFSLQSX-WJDWOHSUSA-N. The full InChI is InChI=1S/C22H22ClN3O5S/c1-5-30-21(28)17-12(3)18(22(29)31-6-2)32-19(17)24-11-16-13(4)25-26(20(16)27)15-9-7-14(23)8-10-15/h7-11,24-25H,4-6H2,1-3H3/b16-11-.
What are the key properties of diethyl 5-[[(Z)-[1-(4-chlorophenyl)-3-methylidene-5-oxopyrazolidin-4-ylidene]methyl]amino]-3-methylthiophene-2,4-dicarboxylate?
diethyl 5-[[(Z)-[1-(4-chlorophenyl)-3-methylidene-5-oxopyrazolidin-4-ylidene]methyl]amino]-3-methylthiophene-2,4-dicarboxylate has a molecular weight of 475.95 g/mol, XLogP of 2.80, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 5-[[(Z)-[1-(4-chlorophenyl)-3-methylidene-5-oxopyrazolidin-4-ylidene]methyl]amino]-3-methylthiophene-2,4-dicarboxylate is sourced from PubChem (CID 2254002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).