ethyl 2-[(1-ethylpyrazole-4-carbonyl)carbamothioylamino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate

C19H24N4O3S2 — CID 995911

IUPACethyl 2-[(1-ethylpyrazole-4-carbonyl)carbamothioylamino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=S)NC(=O)c2cnn(CC)c2)sc2c1CCCCC2
InChIInChI=1S/C19H24N4O3S2/c1-3-23-11-12(10-20-23)16(24)21-19(27)22-17-15(18(25)26-4-2)13-8-6-5-7-9-14(13)28-17/h10-11H,3-9H2,1-2H3,(H2,21,22,24,27)
InChIKeyIRLGKAVSTKRBHP-UHFFFAOYSA-N
MW420.56 g/mol
LogP3.54
Rot. Bonds5

About ethyl 2-[(1-ethylpyrazole-4-carbonyl)carbamothioylamino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate

ethyl 2-[(1-ethylpyrazole-4-carbonyl)carbamothioylamino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate (PubChem CID 995911) has the molecular formula C19H24N4O3S2 and a molecular weight of 420.56 g/mol. Its IUPAC name is ethyl 2-[(1-ethylpyrazole-4-carbonyl)carbamothioylamino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[(1-ethylpyrazole-4-carbonyl)carbamothioylamino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
PubChem CID995911
Molecular FormulaC19H24N4O3S2
Molecular Weight420.56 g/mol
Exact Mass420.13
IUPAC Nameethyl 2-[(1-ethylpyrazole-4-carbonyl)carbamothioylamino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=S)NC(=O)c2cnn(CC)c2)sc2c1CCCCC2
InChIInChI=1S/C19H24N4O3S2/c1-3-23-11-12(10-20-23)16(24)21-19(27)22-17-15(18(25)26-4-2)13-8-6-5-7-9-14(13)28-17/h10-11H,3-9H2,1-2H3,(H2,21,22,24,27)
InChIKeyIRLGKAVSTKRBHP-UHFFFAOYSA-N
XLogP3.54
TPSA85.25 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.56
LogP ≤ 53.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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
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 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 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

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(1-ethylpyrazole-4-carbonyl)carbamothioylamino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate?
The IUPAC name of ethyl 2-[(1-ethylpyrazole-4-carbonyl)carbamothioylamino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate (CID 995911) is ethyl 2-[(1-ethylpyrazole-4-carbonyl)carbamothioylamino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-[(1-ethylpyrazole-4-carbonyl)carbamothioylamino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate?
The canonical SMILES for ethyl 2-[(1-ethylpyrazole-4-carbonyl)carbamothioylamino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate is CCOC(=O)c1c(NC(=S)NC(=O)c2cnn(CC)c2)sc2c1CCCCC2.
What is the InChIKey of ethyl 2-[(1-ethylpyrazole-4-carbonyl)carbamothioylamino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate?
The InChIKey is IRLGKAVSTKRBHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N4O3S2/c1-3-23-11-12(10-20-23)16(24)21-19(27)22-17-15(18(25)26-4-2)13-8-6-5-7-9-14(13)28-17/h10-11H,3-9H2,1-2H3,(H2,21,22,24,27).
What are the key properties of ethyl 2-[(1-ethylpyrazole-4-carbonyl)carbamothioylamino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate?
ethyl 2-[(1-ethylpyrazole-4-carbonyl)carbamothioylamino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate has a molecular weight of 420.56 g/mol, XLogP of 3.54, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(1-ethylpyrazole-4-carbonyl)carbamothioylamino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate is sourced from PubChem (CID 995911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).