methyl 2-[2-(4-bromopyrazol-1-yl)ethylcarbamothioylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate

C15H17BrN4O2S2 — CID 2206962

IUPACmethyl 2-[2-(4-bromopyrazol-1-yl)ethylcarbamothioylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
SMILESCOC(=O)c1c(NC(=S)NCCn2cc(Br)cn2)sc2c1CCC2
InChIInChI=1S/C15H17BrN4O2S2/c1-22-14(21)12-10-3-2-4-11(10)24-13(12)19-15(23)17-5-6-20-8-9(16)7-18-20/h7-8H,2-6H2,1H3,(H2,17,19,23)
InChIKeyVTRNUIMMCWYCEA-UHFFFAOYSA-N
MW429.37 g/mol
LogP2.97
Rot. Bonds5

About methyl 2-[2-(4-bromopyrazol-1-yl)ethylcarbamothioylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate

methyl 2-[2-(4-bromopyrazol-1-yl)ethylcarbamothioylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate (PubChem CID 2206962) has the molecular formula C15H17BrN4O2S2 and a molecular weight of 429.37 g/mol. Its IUPAC name is methyl 2-[2-(4-bromopyrazol-1-yl)ethylcarbamothioylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-[2-(4-bromopyrazol-1-yl)ethylcarbamothioylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
PubChem CID2206962
Molecular FormulaC15H17BrN4O2S2
Molecular Weight429.37 g/mol
Exact Mass428.00
IUPAC Namemethyl 2-[2-(4-bromopyrazol-1-yl)ethylcarbamothioylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
SMILESCOC(=O)c1c(NC(=S)NCCn2cc(Br)cn2)sc2c1CCC2
InChIInChI=1S/C15H17BrN4O2S2/c1-22-14(21)12-10-3-2-4-11(10)24-13(12)19-15(23)17-5-6-20-8-9(16)7-18-20/h7-8H,2-6H2,1H3,(H2,17,19,23)
InChIKeyVTRNUIMMCWYCEA-UHFFFAOYSA-N
XLogP2.97
TPSA68.18 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.37
LogP ≤ 52.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-{[(4-bromo-1-ethyl-1H-pyrazol-5-yl)carbonyl]amino}-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 1311001
ethyl 2-[({[(1-ethyl-1H-pyrazol-4-yl)carbonyl]amino}carbothioyl)amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 5079883
Methyl 2-[(1-ethylpyrazole-4-carbonyl)carbamothioylamino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate
CID 1968518
methyl 2-({methyl[(1,3,5-trimethyl-1H-pyrazol-4-yl)methyl]carbamothioyl}amino)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 2206043
methyl 2-({[2-(4-bromo-1H-pyrazol-1-yl)ethyl]carbamothioyl}amino)-5-(diethylcarbamoyl)-4-methylthiophene-3-carboxylate
CID 2211448
methyl 4-ethyl-5-methyl-2-{[(4-methyl-1H-pyrazol-1-yl)carbonothioyl]amino}thiophene-3-carboxylate
CID 2212575
methyl 6-methyl-2-{[(4-methyl-1H-pyrazol-1-yl)carbonothioyl]amino}-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 2954899
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
methyl 2-({[(1-ethyl-3-methyl-1H-pyrazol-4-yl)methyl](methyl)carbamothioyl}amino)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 2957123
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
ethyl 2-{[3-(1-methyl-1H-pyrazol-4-yl)acryloyl]amino}-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 844243
ethyl 2-({[(1-ethyl-1H-pyrazol-4-yl)carbonyl]carbamothioyl}amino)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 995911

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-(4-bromopyrazol-1-yl)ethylcarbamothioylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate?
The IUPAC name of methyl 2-[2-(4-bromopyrazol-1-yl)ethylcarbamothioylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate (CID 2206962) is methyl 2-[2-(4-bromopyrazol-1-yl)ethylcarbamothioylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate.
What is the SMILES notation for methyl 2-[2-(4-bromopyrazol-1-yl)ethylcarbamothioylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate?
The canonical SMILES for methyl 2-[2-(4-bromopyrazol-1-yl)ethylcarbamothioylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate is COC(=O)c1c(NC(=S)NCCn2cc(Br)cn2)sc2c1CCC2.
What is the InChIKey of methyl 2-[2-(4-bromopyrazol-1-yl)ethylcarbamothioylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate?
The InChIKey is VTRNUIMMCWYCEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17BrN4O2S2/c1-22-14(21)12-10-3-2-4-11(10)24-13(12)19-15(23)17-5-6-20-8-9(16)7-18-20/h7-8H,2-6H2,1H3,(H2,17,19,23).
What are the key properties of methyl 2-[2-(4-bromopyrazol-1-yl)ethylcarbamothioylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate?
methyl 2-[2-(4-bromopyrazol-1-yl)ethylcarbamothioylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate has a molecular weight of 429.37 g/mol, XLogP of 2.97, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-(4-bromopyrazol-1-yl)ethylcarbamothioylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate is sourced from PubChem (CID 2206962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).