diethyl 5-[[1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]carbamothioylamino]-3-methylthiophene-2,4-dicarboxylate

C24H27FN4O4S2 — CID 19677172

IUPACdiethyl 5-[[1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]carbamothioylamino]-3-methylthiophene-2,4-dicarboxylate
SMILESCCOC(=O)c1sc(NC(=S)Nc2c(C)nn(Cc3ccc(F)cc3)c2C)c(C(=O)OCC)c1C
InChIInChI=1S/C24H27FN4O4S2/c1-6-32-22(30)18-13(3)20(23(31)33-7-2)35-21(18)27-24(34)26-19-14(4)28-29(15(19)5)12-16-8-10-17(25)11-9-16/h8-11H,6-7,12H2,1-5H3,(H2,26,27,34)
InChIKeyTVCSNALWGIAKQW-UHFFFAOYSA-N
MW518.64 g/mol
LogP5.22
Rot. Bonds8

About diethyl 5-[[1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]carbamothioylamino]-3-methylthiophene-2,4-dicarboxylate

diethyl 5-[[1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]carbamothioylamino]-3-methylthiophene-2,4-dicarboxylate (PubChem CID 19677172) has the molecular formula C24H27FN4O4S2 and a molecular weight of 518.64 g/mol. Its IUPAC name is diethyl 5-[[1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]carbamothioylamino]-3-methylthiophene-2,4-dicarboxylate.

Molecular Properties

Compound Namediethyl 5-[[1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]carbamothioylamino]-3-methylthiophene-2,4-dicarboxylate
PubChem CID19677172
Molecular FormulaC24H27FN4O4S2
Molecular Weight518.64 g/mol
Exact Mass518.15
IUPAC Namediethyl 5-[[1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]carbamothioylamino]-3-methylthiophene-2,4-dicarboxylate
SMILESCCOC(=O)c1sc(NC(=S)Nc2c(C)nn(Cc3ccc(F)cc3)c2C)c(C(=O)OCC)c1C
InChIInChI=1S/C24H27FN4O4S2/c1-6-32-22(30)18-13(3)20(23(31)33-7-2)35-21(18)27-24(34)26-19-14(4)28-29(15(19)5)12-16-8-10-17(25)11-9-16/h8-11H,6-7,12H2,1-5H3,(H2,26,27,34)
InChIKeyTVCSNALWGIAKQW-UHFFFAOYSA-N
XLogP5.22
TPSA94.48 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.64
LogP ≤ 55.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

diethyl 3-methyl-5-({[5-methyl-3-(trifluoromethyl)-1H-pyrazol-1-yl]acetyl}amino)-2,4-thiophenedicarboxylate
CID 1100790
Ethyl 5-[(1-benzyl-3,5-dimethylpyrazole-4-carbonyl)amino]-3-methylthiophene-2-carboxylate
CID 2086975
diethyl 5-{[3-(1H-1,2,3-benzotriazol-1-yl)propanoyl]amino}-3-methylthiophene-2,4-dicarboxylate
CID 1202624
ethyl 2-({[(1,5-dimethyl-1H-pyrazol-3-yl)methyl]carbamothioyl}amino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 2205127
diethyl 5-({[(1,5-dimethyl-1H-pyrazol-3-yl)methyl]carbamothioyl}amino)-3-methylthiophene-2,4-dicarboxylate
CID 2209242
(E)-diethyl 5-(2-(5-imino-3-methyl-1-phenyl-1H-pyrazol-4(5H)-ylidene)hydrazinyl)-3-methylthiophene-2,4-dicarboxylate
CID 4643113
diethyl 5-(2-(2-(3,5-dimethyl-1H-pyrazol-1-yl)-4-ethyl-6-oxopyrimidin-1(6H)-yl)acetamido)-3-methylthiophene-2,4-dicarboxylate
CID 16896671
Ethyl 2-[(3,5-diamino-1-carbamothioylpyrazol-4-yl)diazenyl]-4-methyl-5-(phenylcarbamoyl)thiophene-3-carboxylate
CID 139235953
methyl 2-({[3,5-dimethyl-1-(pentafluorobenzyl)-1H-pyrazol-4-yl]carbamothioyl}amino)-5-methyl-4-phenylthiophene-3-carboxylate
CID 2211710
dimethyl 5-[({[3,5-dimethyl-1-(pentafluorobenzyl)-1H-pyrazol-4-yl]amino}carbonothioyl)amino]-3-methyl-2,4-thiophenedicarboxylate
CID 2212452
2-ethyl 4-methyl 5-({[3,5-bis(difluoromethyl)-1H-pyrazol-1-yl]acetyl}amino)-3-methyl-2,4-thiophenedicarboxylate
CID 996722
dimethyl 5-({[5-cyclopropyl-3-(trifluoromethyl)-1H-pyrazol-1-yl]acetyl}amino)-3-methylthiophene-2,4-dicarboxylate
CID 4765920

Frequently Asked Questions

What is the IUPAC name of diethyl 5-[[1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]carbamothioylamino]-3-methylthiophene-2,4-dicarboxylate?
The IUPAC name of diethyl 5-[[1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]carbamothioylamino]-3-methylthiophene-2,4-dicarboxylate (CID 19677172) is diethyl 5-[[1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]carbamothioylamino]-3-methylthiophene-2,4-dicarboxylate.
What is the SMILES notation for diethyl 5-[[1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]carbamothioylamino]-3-methylthiophene-2,4-dicarboxylate?
The canonical SMILES for diethyl 5-[[1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]carbamothioylamino]-3-methylthiophene-2,4-dicarboxylate is CCOC(=O)c1sc(NC(=S)Nc2c(C)nn(Cc3ccc(F)cc3)c2C)c(C(=O)OCC)c1C.
What is the InChIKey of diethyl 5-[[1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]carbamothioylamino]-3-methylthiophene-2,4-dicarboxylate?
The InChIKey is TVCSNALWGIAKQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27FN4O4S2/c1-6-32-22(30)18-13(3)20(23(31)33-7-2)35-21(18)27-24(34)26-19-14(4)28-29(15(19)5)12-16-8-10-17(25)11-9-16/h8-11H,6-7,12H2,1-5H3,(H2,26,27,34).
What are the key properties of diethyl 5-[[1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]carbamothioylamino]-3-methylthiophene-2,4-dicarboxylate?
diethyl 5-[[1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]carbamothioylamino]-3-methylthiophene-2,4-dicarboxylate has a molecular weight of 518.64 g/mol, XLogP of 5.22, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 5-[[1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]carbamothioylamino]-3-methylthiophene-2,4-dicarboxylate is sourced from PubChem (CID 19677172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).