ethyl 2-[(4-bromo-1-methylpyrazole-3-carbonyl)carbamothioylamino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate

C19H23BrN4O3S2 — CID 5295336

IUPACethyl 2-[(4-bromo-1-methylpyrazole-3-carbonyl)carbamothioylamino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=S)NC(=O)c2nn(C)cc2Br)sc2c1CCCCCC2
InChIInChI=1S/C19H23BrN4O3S2/c1-3-27-18(26)14-11-8-6-4-5-7-9-13(11)29-17(14)22-19(28)21-16(25)15-12(20)10-24(2)23-15/h10H,3-9H2,1-2H3,(H2,21,22,25,28)
InChIKeyGXCZXNUBPJTYPK-UHFFFAOYSA-N
MW499.46 g/mol
LogP4.21
Rot. Bonds4

About ethyl 2-[(4-bromo-1-methylpyrazole-3-carbonyl)carbamothioylamino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate

ethyl 2-[(4-bromo-1-methylpyrazole-3-carbonyl)carbamothioylamino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate (PubChem CID 5295336) has the molecular formula C19H23BrN4O3S2 and a molecular weight of 499.46 g/mol. Its IUPAC name is ethyl 2-[(4-bromo-1-methylpyrazole-3-carbonyl)carbamothioylamino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[(4-bromo-1-methylpyrazole-3-carbonyl)carbamothioylamino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate
PubChem CID5295336
Molecular FormulaC19H23BrN4O3S2
Molecular Weight499.46 g/mol
Exact Mass498.04
IUPAC Nameethyl 2-[(4-bromo-1-methylpyrazole-3-carbonyl)carbamothioylamino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=S)NC(=O)c2nn(C)cc2Br)sc2c1CCCCCC2
InChIInChI=1S/C19H23BrN4O3S2/c1-3-27-18(26)14-11-8-6-4-5-7-9-13(11)29-17(14)22-19(28)21-16(25)15-12(20)10-24(2)23-15/h10H,3-9H2,1-2H3,(H2,21,22,25,28)
InChIKeyGXCZXNUBPJTYPK-UHFFFAOYSA-N
XLogP4.21
TPSA85.25 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.46
LogP ≤ 54.21
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

4-bromo-N-(3-carbamoyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-1-methylpyrazole-3-carboxamide
CID 1000913
ethyl 2-[(4-methoxybenzoyl)carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 1420371
ethyl 2-(methylcarbamothioylamino)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 3076846
ethyl 2-(butanoylcarbamothioylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 1048080
ethyl 2-[(2-methoxycarbonylthiophen-3-yl)carbamothioylamino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 19655476
ethyl 2-[[4-(2-methoxyethoxy)benzoyl]carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 17353743
ethyl 2-[(5-chloro-2-methoxybenzoyl)carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 1336952
ethyl 2-(phenylcarbamothioylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 988666
ethyl 2-[[2,6-di(propan-2-yl)phenyl]carbamothioylamino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate
CID 19687902
ethyl 2-[(4-bromo-1-methylpyrazole-5-carbonyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 3271025
ethyl 2-[[1-[(4-chlorophenyl)methyl]-5-methylpyrazol-3-yl]carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 19676838
ethyl 2-[[1-[(4-bromophenyl)methyl]-3,5-dimethylpyrazol-4-yl]carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 19679257

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(4-bromo-1-methylpyrazole-3-carbonyl)carbamothioylamino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate?
The IUPAC name of ethyl 2-[(4-bromo-1-methylpyrazole-3-carbonyl)carbamothioylamino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate (CID 5295336) is ethyl 2-[(4-bromo-1-methylpyrazole-3-carbonyl)carbamothioylamino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-[(4-bromo-1-methylpyrazole-3-carbonyl)carbamothioylamino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate?
The canonical SMILES for ethyl 2-[(4-bromo-1-methylpyrazole-3-carbonyl)carbamothioylamino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate is CCOC(=O)c1c(NC(=S)NC(=O)c2nn(C)cc2Br)sc2c1CCCCCC2.
What is the InChIKey of ethyl 2-[(4-bromo-1-methylpyrazole-3-carbonyl)carbamothioylamino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate?
The InChIKey is GXCZXNUBPJTYPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23BrN4O3S2/c1-3-27-18(26)14-11-8-6-4-5-7-9-13(11)29-17(14)22-19(28)21-16(25)15-12(20)10-24(2)23-15/h10H,3-9H2,1-2H3,(H2,21,22,25,28).
What are the key properties of ethyl 2-[(4-bromo-1-methylpyrazole-3-carbonyl)carbamothioylamino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate?
ethyl 2-[(4-bromo-1-methylpyrazole-3-carbonyl)carbamothioylamino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate has a molecular weight of 499.46 g/mol, XLogP of 4.21, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(4-bromo-1-methylpyrazole-3-carbonyl)carbamothioylamino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate is sourced from PubChem (CID 5295336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).