ethyl 2-[2-(4-bromopyrazol-1-yl)ethylcarbamothioylamino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate

C18H23BrN4O2S2 — CID 2957602

IUPACethyl 2-[2-(4-bromopyrazol-1-yl)ethylcarbamothioylamino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=S)NCCn2cc(Br)cn2)sc2c1CCCCC2
InChIInChI=1S/C18H23BrN4O2S2/c1-2-25-17(24)15-13-6-4-3-5-7-14(13)27-16(15)22-18(26)20-8-9-23-11-12(19)10-21-23/h10-11H,2-9H2,1H3,(H2,20,22,26)
InChIKeyZEWGZKIOKKUZPL-UHFFFAOYSA-N
MW471.45 g/mol
LogP4.14
Rot. Bonds6

About ethyl 2-[2-(4-bromopyrazol-1-yl)ethylcarbamothioylamino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate

ethyl 2-[2-(4-bromopyrazol-1-yl)ethylcarbamothioylamino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate (PubChem CID 2957602) has the molecular formula C18H23BrN4O2S2 and a molecular weight of 471.45 g/mol. Its IUPAC name is ethyl 2-[2-(4-bromopyrazol-1-yl)ethylcarbamothioylamino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[2-(4-bromopyrazol-1-yl)ethylcarbamothioylamino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
PubChem CID2957602
Molecular FormulaC18H23BrN4O2S2
Molecular Weight471.45 g/mol
Exact Mass470.04
IUPAC Nameethyl 2-[2-(4-bromopyrazol-1-yl)ethylcarbamothioylamino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=S)NCCn2cc(Br)cn2)sc2c1CCCCC2
InChIInChI=1S/C18H23BrN4O2S2/c1-2-25-17(24)15-13-6-4-3-5-7-14(13)27-16(15)22-18(26)20-8-9-23-11-12(19)10-21-23/h10-11H,2-9H2,1H3,(H2,20,22,26)
InChIKeyZEWGZKIOKKUZPL-UHFFFAOYSA-N
XLogP4.14
TPSA68.18 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.45
LogP ≤ 54.14
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

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
ethyl 2-{[(4-bromo-1-ethyl-1H-pyrazol-3-yl)carbonyl]amino}-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 995089
propyl 2-[(4-iodo-2-methylpyrazole-3-carbonyl)amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 1743274
Methyl 2-[(1-ethylpyrazole-4-carbonyl)carbamothioylamino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate
CID 1968518
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-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-({[(1-ethyl-1H-pyrazol-4-yl)carbonyl]carbamothioyl}amino)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 995911
ethyl 2-[(4-bromo-2,5-dimethylpyrazole-3-carbonyl)carbamothioylamino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 995921

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-(4-bromopyrazol-1-yl)ethylcarbamothioylamino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate?
The IUPAC name of ethyl 2-[2-(4-bromopyrazol-1-yl)ethylcarbamothioylamino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate (CID 2957602) is ethyl 2-[2-(4-bromopyrazol-1-yl)ethylcarbamothioylamino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-[2-(4-bromopyrazol-1-yl)ethylcarbamothioylamino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate?
The canonical SMILES for ethyl 2-[2-(4-bromopyrazol-1-yl)ethylcarbamothioylamino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate is CCOC(=O)c1c(NC(=S)NCCn2cc(Br)cn2)sc2c1CCCCC2.
What is the InChIKey of ethyl 2-[2-(4-bromopyrazol-1-yl)ethylcarbamothioylamino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate?
The InChIKey is ZEWGZKIOKKUZPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23BrN4O2S2/c1-2-25-17(24)15-13-6-4-3-5-7-14(13)27-16(15)22-18(26)20-8-9-23-11-12(19)10-21-23/h10-11H,2-9H2,1H3,(H2,20,22,26).
What are the key properties of ethyl 2-[2-(4-bromopyrazol-1-yl)ethylcarbamothioylamino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate?
ethyl 2-[2-(4-bromopyrazol-1-yl)ethylcarbamothioylamino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate has a molecular weight of 471.45 g/mol, XLogP of 4.14, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-(4-bromopyrazol-1-yl)ethylcarbamothioylamino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate is sourced from PubChem (CID 2957602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).