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

C19H23BrN4O3S2 — CID 995921

IUPACethyl 2-[(4-bromo-1,3-dimethylpyrazole-5-carbonyl)carbamothioylamino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=S)NC(=O)c2c(Br)c(C)nn2C)sc2c1CCCCC2
InChIInChI=1S/C19H23BrN4O3S2/c1-4-27-18(26)13-11-8-6-5-7-9-12(11)29-17(13)22-19(28)21-16(25)15-14(20)10(2)23-24(15)3/h4-9H2,1-3H3,(H2,21,22,25,28)
InChIKeyDHRYRJCWAMMPBG-UHFFFAOYSA-N
MW499.46 g/mol
LogP4.12
Rot. Bonds4

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

ethyl 2-[(4-bromo-1,3-dimethylpyrazole-5-carbonyl)carbamothioylamino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate (PubChem CID 995921) has the molecular formula C19H23BrN4O3S2 and a molecular weight of 499.46 g/mol. Its IUPAC name is ethyl 2-[(4-bromo-1,3-dimethylpyrazole-5-carbonyl)carbamothioylamino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[(4-bromo-1,3-dimethylpyrazole-5-carbonyl)carbamothioylamino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
PubChem CID995921
Molecular FormulaC19H23BrN4O3S2
Molecular Weight499.46 g/mol
Exact Mass498.04
IUPAC Nameethyl 2-[(4-bromo-1,3-dimethylpyrazole-5-carbonyl)carbamothioylamino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=S)NC(=O)c2c(Br)c(C)nn2C)sc2c1CCCCC2
InChIInChI=1S/C19H23BrN4O3S2/c1-4-27-18(26)13-11-8-6-5-7-9-12(11)29-17(13)22-19(28)21-16(25)15-14(20)10(2)23-24(15)3/h4-9H2,1-3H3,(H2,21,22,25,28)
InChIKeyDHRYRJCWAMMPBG-UHFFFAOYSA-N
XLogP4.12
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 ≤ 54.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze ethyl 2-[(4-bromo-1,3-dimethylpyrazole-5-carbonyl)carbamothioylamino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(4-bromo-1,3-dimethylpyrazole-5-carbonyl)carbamothioylamino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate?
The IUPAC name of ethyl 2-[(4-bromo-1,3-dimethylpyrazole-5-carbonyl)carbamothioylamino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate (CID 995921) is ethyl 2-[(4-bromo-1,3-dimethylpyrazole-5-carbonyl)carbamothioylamino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-[(4-bromo-1,3-dimethylpyrazole-5-carbonyl)carbamothioylamino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate?
The canonical SMILES for ethyl 2-[(4-bromo-1,3-dimethylpyrazole-5-carbonyl)carbamothioylamino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate is CCOC(=O)c1c(NC(=S)NC(=O)c2c(Br)c(C)nn2C)sc2c1CCCCC2.
What is the InChIKey of ethyl 2-[(4-bromo-1,3-dimethylpyrazole-5-carbonyl)carbamothioylamino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate?
The InChIKey is DHRYRJCWAMMPBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23BrN4O3S2/c1-4-27-18(26)13-11-8-6-5-7-9-12(11)29-17(13)22-19(28)21-16(25)15-14(20)10(2)23-24(15)3/h4-9H2,1-3H3,(H2,21,22,25,28).
What are the key properties of ethyl 2-[(4-bromo-1,3-dimethylpyrazole-5-carbonyl)carbamothioylamino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate?
ethyl 2-[(4-bromo-1,3-dimethylpyrazole-5-carbonyl)carbamothioylamino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate has a molecular weight of 499.46 g/mol, XLogP of 4.12, 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-1,3-dimethylpyrazole-5-carbonyl)carbamothioylamino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate is sourced from PubChem (CID 995921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).