methyl 5-(diethylcarbamoyl)-2-[[4-[(1-ethyl-5-methylpyrazol-4-yl)methyl]piperazine-1-carbothioyl]amino]-4-methylthiophene-3-carboxylate

C24H36N6O3S2 — CID 2957722

IUPACmethyl 5-(diethylcarbamoyl)-2-[[4-[(1-ethyl-5-methylpyrazol-4-yl)methyl]piperazine-1-carbothioyl]amino]-4-methylthiophene-3-carboxylate
SMILESCCN(CC)C(=O)c1sc(NC(=S)N2CCN(Cc3cnn(CC)c3C)CC2)c(C(=O)OC)c1C
InChIInChI=1S/C24H36N6O3S2/c1-7-28(8-2)22(31)20-16(4)19(23(32)33-6)21(35-20)26-24(34)29-12-10-27(11-13-29)15-18-14-25-30(9-3)17(18)5/h14H,7-13,15H2,1-6H3,(H,26,34)
InChIKeyXNAAZXZHFAQLMX-UHFFFAOYSA-N
MW520.73 g/mol
LogP3.36
Rot. Bonds8

About methyl 5-(diethylcarbamoyl)-2-[[4-[(1-ethyl-5-methylpyrazol-4-yl)methyl]piperazine-1-carbothioyl]amino]-4-methylthiophene-3-carboxylate

methyl 5-(diethylcarbamoyl)-2-[[4-[(1-ethyl-5-methylpyrazol-4-yl)methyl]piperazine-1-carbothioyl]amino]-4-methylthiophene-3-carboxylate (PubChem CID 2957722) has the molecular formula C24H36N6O3S2 and a molecular weight of 520.73 g/mol. Its IUPAC name is methyl 5-(diethylcarbamoyl)-2-[[4-[(1-ethyl-5-methylpyrazol-4-yl)methyl]piperazine-1-carbothioyl]amino]-4-methylthiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-(diethylcarbamoyl)-2-[[4-[(1-ethyl-5-methylpyrazol-4-yl)methyl]piperazine-1-carbothioyl]amino]-4-methylthiophene-3-carboxylate
PubChem CID2957722
Molecular FormulaC24H36N6O3S2
Molecular Weight520.73 g/mol
Exact Mass520.23
IUPAC Namemethyl 5-(diethylcarbamoyl)-2-[[4-[(1-ethyl-5-methylpyrazol-4-yl)methyl]piperazine-1-carbothioyl]amino]-4-methylthiophene-3-carboxylate
SMILESCCN(CC)C(=O)c1sc(NC(=S)N2CCN(Cc3cnn(CC)c3C)CC2)c(C(=O)OC)c1C
InChIInChI=1S/C24H36N6O3S2/c1-7-28(8-2)22(31)20-16(4)19(23(32)33-6)21(35-20)26-24(34)29-12-10-27(11-13-29)15-18-14-25-30(9-3)17(18)5/h14H,7-13,15H2,1-6H3,(H,26,34)
InChIKeyXNAAZXZHFAQLMX-UHFFFAOYSA-N
XLogP3.36
TPSA82.94 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.73
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-{[(1-ethyl-1H-pyrazol-4-yl)carbonyl]amino}-4,5-dimethyl-3-thiophenecarboxylate
CID 842132
2-ethyl 4-isopropyl 5-{[3-(1,5-dimethyl-1H-pyrazol-4-yl)acryloyl]amino}-3-methyl-2,4-thiophenedicarboxylate
CID 1001206
diethyl 5-{[3-(1-ethyl-5-methyl-1H-pyrazol-4-yl)acryloyl]amino}-3-methyl-2,4-thiophenedicarboxylate
CID 1001549
2-ethyl 4-propyl 5-{[3-(1,5-dimethyl-1H-pyrazol-4-yl)acryloyl]amino}-3-methyl-2,4-thiophenedicarboxylate
CID 1770002
2-methyl 4-propyl 5-{[3-(1,5-dimethyl-1H-pyrazol-4-yl)acryloyl]amino}-3-methyl-2,4-thiophenedicarboxylate
CID 6272498
diethyl 5-{[3-(1,5-dimethyl-1H-pyrazol-4-yl)acryloyl]amino}-3-methyl-2,4-thiophenedicarboxylate
CID 1001189
methyl 5-(diethylcarbamoyl)-2-({[(1-ethyl-3-methyl-1H-pyrazol-4-yl)methyl](methyl)carbamothioyl}amino)-4-methylthiophene-3-carboxylate
CID 2206083
ethyl 6-acetyl-2-(1-methyl-1H-pyrazole-3-carboxamido)-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carboxylate
CID 42110948
6-ethyl 3-methyl 2-(1-methyl-1H-pyrazole-3-carboxamido)-4,5-dihydrothieno[2,3-c]pyridine-3,6(7H)-dicarboxylate
CID 42110949
6-ethyl 3-methyl 2-(1-ethyl-1H-pyrazole-5-carboxamido)-4,5-dihydrothieno[2,3-c]pyridine-3,6(7H)-dicarboxylate
CID 42111284
diethyl 3-methyl-5-(1-methyl-1H-pyrazole-5-carboxamido)thiophene-2,4-dicarboxylate
CID 995667
Dimethyl 5-[(1-ethylpyrazole-3-carbonyl)amino]-3-methylthiophene-2,4-dicarboxylate
CID 1084321

Frequently Asked Questions

What is the IUPAC name of methyl 5-(diethylcarbamoyl)-2-[[4-[(1-ethyl-5-methylpyrazol-4-yl)methyl]piperazine-1-carbothioyl]amino]-4-methylthiophene-3-carboxylate?
The IUPAC name of methyl 5-(diethylcarbamoyl)-2-[[4-[(1-ethyl-5-methylpyrazol-4-yl)methyl]piperazine-1-carbothioyl]amino]-4-methylthiophene-3-carboxylate (CID 2957722) is methyl 5-(diethylcarbamoyl)-2-[[4-[(1-ethyl-5-methylpyrazol-4-yl)methyl]piperazine-1-carbothioyl]amino]-4-methylthiophene-3-carboxylate.
What is the SMILES notation for methyl 5-(diethylcarbamoyl)-2-[[4-[(1-ethyl-5-methylpyrazol-4-yl)methyl]piperazine-1-carbothioyl]amino]-4-methylthiophene-3-carboxylate?
The canonical SMILES for methyl 5-(diethylcarbamoyl)-2-[[4-[(1-ethyl-5-methylpyrazol-4-yl)methyl]piperazine-1-carbothioyl]amino]-4-methylthiophene-3-carboxylate is CCN(CC)C(=O)c1sc(NC(=S)N2CCN(Cc3cnn(CC)c3C)CC2)c(C(=O)OC)c1C.
What is the InChIKey of methyl 5-(diethylcarbamoyl)-2-[[4-[(1-ethyl-5-methylpyrazol-4-yl)methyl]piperazine-1-carbothioyl]amino]-4-methylthiophene-3-carboxylate?
The InChIKey is XNAAZXZHFAQLMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H36N6O3S2/c1-7-28(8-2)22(31)20-16(4)19(23(32)33-6)21(35-20)26-24(34)29-12-10-27(11-13-29)15-18-14-25-30(9-3)17(18)5/h14H,7-13,15H2,1-6H3,(H,26,34).
What are the key properties of methyl 5-(diethylcarbamoyl)-2-[[4-[(1-ethyl-5-methylpyrazol-4-yl)methyl]piperazine-1-carbothioyl]amino]-4-methylthiophene-3-carboxylate?
methyl 5-(diethylcarbamoyl)-2-[[4-[(1-ethyl-5-methylpyrazol-4-yl)methyl]piperazine-1-carbothioyl]amino]-4-methylthiophene-3-carboxylate has a molecular weight of 520.73 g/mol, XLogP of 3.36, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-(diethylcarbamoyl)-2-[[4-[(1-ethyl-5-methylpyrazol-4-yl)methyl]piperazine-1-carbothioyl]amino]-4-methylthiophene-3-carboxylate is sourced from PubChem (CID 2957722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).