methyl 2-[2-(4-bromopyrazol-1-yl)ethylcarbamothioylamino]-5-(diethylcarbamoyl)-4-methylthiophene-3-carboxylate

C18H24BrN5O3S2 — CID 2211448

IUPACmethyl 2-[2-(4-bromopyrazol-1-yl)ethylcarbamothioylamino]-5-(diethylcarbamoyl)-4-methylthiophene-3-carboxylate
SMILESCCN(CC)C(=O)c1sc(NC(=S)NCCn2cc(Br)cn2)c(C(=O)OC)c1C
InChIInChI=1S/C18H24BrN5O3S2/c1-5-23(6-2)16(25)14-11(3)13(17(26)27-4)15(29-14)22-18(28)20-7-8-24-10-12(19)9-21-24/h9-10H,5-8H2,1-4H3,(H2,20,22,28)
InChIKeyNPSZBPJMZBLVPH-UHFFFAOYSA-N
MW502.46 g/mol
LogP3.27
Rot. Bonds8

About methyl 2-[2-(4-bromopyrazol-1-yl)ethylcarbamothioylamino]-5-(diethylcarbamoyl)-4-methylthiophene-3-carboxylate

methyl 2-[2-(4-bromopyrazol-1-yl)ethylcarbamothioylamino]-5-(diethylcarbamoyl)-4-methylthiophene-3-carboxylate (PubChem CID 2211448) has the molecular formula C18H24BrN5O3S2 and a molecular weight of 502.46 g/mol. Its IUPAC name is methyl 2-[2-(4-bromopyrazol-1-yl)ethylcarbamothioylamino]-5-(diethylcarbamoyl)-4-methylthiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-[2-(4-bromopyrazol-1-yl)ethylcarbamothioylamino]-5-(diethylcarbamoyl)-4-methylthiophene-3-carboxylate
PubChem CID2211448
Molecular FormulaC18H24BrN5O3S2
Molecular Weight502.46 g/mol
Exact Mass501.05
IUPAC Namemethyl 2-[2-(4-bromopyrazol-1-yl)ethylcarbamothioylamino]-5-(diethylcarbamoyl)-4-methylthiophene-3-carboxylate
SMILESCCN(CC)C(=O)c1sc(NC(=S)NCCn2cc(Br)cn2)c(C(=O)OC)c1C
InChIInChI=1S/C18H24BrN5O3S2/c1-5-23(6-2)16(25)14-11(3)13(17(26)27-4)15(29-14)22-18(28)20-7-8-24-10-12(19)9-21-24/h9-10H,5-8H2,1-4H3,(H2,20,22,28)
InChIKeyNPSZBPJMZBLVPH-UHFFFAOYSA-N
XLogP3.27
TPSA88.49 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.46
LogP ≤ 53.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze methyl 2-[2-(4-bromopyrazol-1-yl)ethylcarbamothioylamino]-5-(diethylcarbamoyl)-4-methylthiophene-3-carboxylate with MolForge

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Related Compounds

methyl 2-{[(1-ethyl-1H-pyrazol-4-yl)carbonyl]amino}-4,5-dimethyl-3-thiophenecarboxylate
CID 842132
Methyl 2-[(1-ethylpyrazole-4-carbonyl)carbamothioylamino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate
CID 1968518
2-[[(4-Bromo-1-ethyl-3-pyrazolyl)-oxomethyl]amino]-4,5-dimethyl-3-thiophenecarboxylic acid ethyl ester
CID 2056595
methyl 5-(diethylcarbamoyl)-2-({[(1-ethyl-3-methyl-1H-pyrazol-4-yl)methyl](methyl)carbamothioyl}amino)-4-methylthiophene-3-carboxylate
CID 2206083
diethyl 3-methyl-5-{[(4-methyl-1H-pyrazol-1-yl)carbonothioyl]amino}-2,4-thiophenedicarboxylate
CID 2206274
methyl 2-({[2-(4-bromo-1H-pyrazol-1-yl)ethyl]carbamothioyl}amino)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 2206962
methyl 2-({[2-(4-chloro-1H-pyrazol-1-yl)ethyl]carbamothioyl}amino)-5-methylthiophene-3-carboxylate
CID 2211484
methyl 4-ethyl-5-methyl-2-{[(4-methyl-1H-pyrazol-1-yl)carbonothioyl]amino}thiophene-3-carboxylate
CID 2212575
methyl 2-({[2-(4-bromo-1H-pyrazol-1-yl)ethyl]carbamothioyl}amino)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 2955074
ethyl 2-({[2-(4-bromo-1H-pyrazol-1-yl)ethyl]carbamothioyl}amino)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 2957602
methyl 5-(diethylcarbamoyl)-2-[({4-[(1-ethyl-5-methyl-1H-pyrazol-4-yl)methyl]piperazin-1-yl}carbonothioyl)amino]-4-methylthiophene-3-carboxylate
CID 2957722
diethyl 5-{[(4-bromo-1-ethyl-1H-pyrazol-5-yl)carbonyl]amino}-3-methyl-2,4-thiophenedicarboxylate
CID 995657

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-(4-bromopyrazol-1-yl)ethylcarbamothioylamino]-5-(diethylcarbamoyl)-4-methylthiophene-3-carboxylate?
The IUPAC name of methyl 2-[2-(4-bromopyrazol-1-yl)ethylcarbamothioylamino]-5-(diethylcarbamoyl)-4-methylthiophene-3-carboxylate (CID 2211448) is methyl 2-[2-(4-bromopyrazol-1-yl)ethylcarbamothioylamino]-5-(diethylcarbamoyl)-4-methylthiophene-3-carboxylate.
What is the SMILES notation for methyl 2-[2-(4-bromopyrazol-1-yl)ethylcarbamothioylamino]-5-(diethylcarbamoyl)-4-methylthiophene-3-carboxylate?
The canonical SMILES for methyl 2-[2-(4-bromopyrazol-1-yl)ethylcarbamothioylamino]-5-(diethylcarbamoyl)-4-methylthiophene-3-carboxylate is CCN(CC)C(=O)c1sc(NC(=S)NCCn2cc(Br)cn2)c(C(=O)OC)c1C.
What is the InChIKey of methyl 2-[2-(4-bromopyrazol-1-yl)ethylcarbamothioylamino]-5-(diethylcarbamoyl)-4-methylthiophene-3-carboxylate?
The InChIKey is NPSZBPJMZBLVPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24BrN5O3S2/c1-5-23(6-2)16(25)14-11(3)13(17(26)27-4)15(29-14)22-18(28)20-7-8-24-10-12(19)9-21-24/h9-10H,5-8H2,1-4H3,(H2,20,22,28).
What are the key properties of methyl 2-[2-(4-bromopyrazol-1-yl)ethylcarbamothioylamino]-5-(diethylcarbamoyl)-4-methylthiophene-3-carboxylate?
methyl 2-[2-(4-bromopyrazol-1-yl)ethylcarbamothioylamino]-5-(diethylcarbamoyl)-4-methylthiophene-3-carboxylate has a molecular weight of 502.46 g/mol, XLogP of 3.27, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-(4-bromopyrazol-1-yl)ethylcarbamothioylamino]-5-(diethylcarbamoyl)-4-methylthiophene-3-carboxylate is sourced from PubChem (CID 2211448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).