ethyl 2-[2-(4-bromo-5-methylpyrazol-1-yl)propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

C18H22BrN3O3S — CID 19535384

IUPACethyl 2-[2-(4-bromo-5-methylpyrazol-1-yl)propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)C(C)n2ncc(Br)c2C)sc2c1CCCC2
InChIInChI=1S/C18H22BrN3O3S/c1-4-25-18(24)15-12-7-5-6-8-14(12)26-17(15)21-16(23)11(3)22-10(2)13(19)9-20-22/h9,11H,4-8H2,1-3H3,(H,21,23)
InChIKeySZTLPRZLSJWHIA-UHFFFAOYSA-N
MW440.36 g/mol
LogP4.27
Rot. Bonds5

About ethyl 2-[2-(4-bromo-5-methylpyrazol-1-yl)propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

ethyl 2-[2-(4-bromo-5-methylpyrazol-1-yl)propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (PubChem CID 19535384) has the molecular formula C18H22BrN3O3S and a molecular weight of 440.36 g/mol. Its IUPAC name is ethyl 2-[2-(4-bromo-5-methylpyrazol-1-yl)propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[2-(4-bromo-5-methylpyrazol-1-yl)propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
PubChem CID19535384
Molecular FormulaC18H22BrN3O3S
Molecular Weight440.36 g/mol
Exact Mass439.06
IUPAC Nameethyl 2-[2-(4-bromo-5-methylpyrazol-1-yl)propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)C(C)n2ncc(Br)c2C)sc2c1CCCC2
InChIInChI=1S/C18H22BrN3O3S/c1-4-25-18(24)15-12-7-5-6-8-14(12)26-17(15)21-16(23)11(3)22-10(2)13(19)9-20-22/h9,11H,4-8H2,1-3H3,(H,21,23)
InChIKeySZTLPRZLSJWHIA-UHFFFAOYSA-N
XLogP4.27
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.36
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze ethyl 2-[2-(4-bromo-5-methylpyrazol-1-yl)propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-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

Related Compounds

propyl 2-[2-(4-chloro-5-methylpyrazol-1-yl)propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 19533652
diethyl 5-[2-(4-bromo-5-methylpyrazol-1-yl)propanoylamino]-3-methylthiophene-2,4-dicarboxylate
CID 19535378
ethyl 2-[(4-bromo-1-methylpyrazole-5-carbonyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 3271025
2-[1-[(3-ethoxycarbonyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)amino]-1-oxopropan-2-yl]pyrazole-3-carboxylic acid
CID 19489691
ethyl 2-[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 19534652
propyl 2-[2-(4-bromo-3-methylpyrazol-1-yl)propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 19533366
propyl 2-[2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 19532462
ethyl 2-[2-(4-hydroxypiperidin-1-yl)propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 51167519
2-O-methyl 4-O-propyl 5-[2-(4-bromo-5-methylpyrazol-1-yl)propanoylamino]-3-methylthiophene-2,4-dicarboxylate
CID 19535405
ethyl 2-[[2-(propylamino)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 2792198
ethyl 2-[2-(propylamino)propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 10404881
propyl 2-[2-(3-methylpyrazol-1-yl)propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 19536915

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-(4-bromo-5-methylpyrazol-1-yl)propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The IUPAC name of ethyl 2-[2-(4-bromo-5-methylpyrazol-1-yl)propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (CID 19535384) is ethyl 2-[2-(4-bromo-5-methylpyrazol-1-yl)propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-[2-(4-bromo-5-methylpyrazol-1-yl)propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The canonical SMILES for ethyl 2-[2-(4-bromo-5-methylpyrazol-1-yl)propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is CCOC(=O)c1c(NC(=O)C(C)n2ncc(Br)c2C)sc2c1CCCC2.
What is the InChIKey of ethyl 2-[2-(4-bromo-5-methylpyrazol-1-yl)propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The InChIKey is SZTLPRZLSJWHIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22BrN3O3S/c1-4-25-18(24)15-12-7-5-6-8-14(12)26-17(15)21-16(23)11(3)22-10(2)13(19)9-20-22/h9,11H,4-8H2,1-3H3,(H,21,23).
What are the key properties of ethyl 2-[2-(4-bromo-5-methylpyrazol-1-yl)propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
ethyl 2-[2-(4-bromo-5-methylpyrazol-1-yl)propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate has a molecular weight of 440.36 g/mol, XLogP of 4.27, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-(4-bromo-5-methylpyrazol-1-yl)propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 19535384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).