ethyl 6-ethyl-2-[(2-methylpyrazole-3-carbonyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

C18H23N3O3S — CID 3283172

IUPACethyl 6-ethyl-2-[(2-methylpyrazole-3-carbonyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)c2ccnn2C)sc2c1CCC(CC)C2
InChIInChI=1S/C18H23N3O3S/c1-4-11-6-7-12-14(10-11)25-17(15(12)18(23)24-5-2)20-16(22)13-8-9-19-21(13)3/h8-9,11H,4-7,10H2,1-3H3,(H,20,22)
InChIKeyNCYBWEBRWZZGFC-UHFFFAOYSA-N
MW361.47 g/mol
LogP3.43
Rot. Bonds5

About ethyl 6-ethyl-2-[(2-methylpyrazole-3-carbonyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

ethyl 6-ethyl-2-[(2-methylpyrazole-3-carbonyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (PubChem CID 3283172) has the molecular formula C18H23N3O3S and a molecular weight of 361.47 g/mol. Its IUPAC name is ethyl 6-ethyl-2-[(2-methylpyrazole-3-carbonyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 6-ethyl-2-[(2-methylpyrazole-3-carbonyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
PubChem CID3283172
Molecular FormulaC18H23N3O3S
Molecular Weight361.47 g/mol
Exact Mass361.15
IUPAC Nameethyl 6-ethyl-2-[(2-methylpyrazole-3-carbonyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)c2ccnn2C)sc2c1CCC(CC)C2
InChIInChI=1S/C18H23N3O3S/c1-4-11-6-7-12-14(10-11)25-17(15(12)18(23)24-5-2)20-16(22)13-8-9-19-21(13)3/h8-9,11H,4-7,10H2,1-3H3,(H,20,22)
InChIKeyNCYBWEBRWZZGFC-UHFFFAOYSA-N
XLogP3.43
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.47
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze ethyl 6-ethyl-2-[(2-methylpyrazole-3-carbonyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

ethyl (6S)-6-ethyl-2-[(4-methoxybenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 7290018
ethyl (6S)-2-[(3,4-dimethylbenzoyl)amino]-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 7027285
ethyl (6R)-2-[[(E)-3-(1,5-dimethylpyrazol-4-yl)prop-2-enoyl]amino]-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 1001159
ethyl 6-ethyl-2-[(4-iodo-1-methylpyrazole-5-carbonyl)carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 3503666
ethyl 2-[(3-chlorobenzoyl)amino]-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 5069124
ethyl (6R)-6-ethyl-2-[[(2R)-2-methylbutanoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 92756931
ethyl (6R)-2-[(3,5-dimethoxybenzoyl)amino]-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 40567155
ethyl 6-benzyl-2-[(2-methylpyrazole-3-carbonyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
CID 30851447
methyl 6-ethyl-2-[(4-methylbenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 3288039
ethyl 2-[(2,2-diphenylacetyl)amino]-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 3459399
ethyl 6-ethyl-2-(3-methylbut-2-enoylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 46095016
ethyl 6-ethyl-2-[[5-(2-fluorophenyl)furan-2-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 18871602

Frequently Asked Questions

What is the IUPAC name of ethyl 6-ethyl-2-[(2-methylpyrazole-3-carbonyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The IUPAC name of ethyl 6-ethyl-2-[(2-methylpyrazole-3-carbonyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (CID 3283172) is ethyl 6-ethyl-2-[(2-methylpyrazole-3-carbonyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.
What is the SMILES notation for ethyl 6-ethyl-2-[(2-methylpyrazole-3-carbonyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The canonical SMILES for ethyl 6-ethyl-2-[(2-methylpyrazole-3-carbonyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is CCOC(=O)c1c(NC(=O)c2ccnn2C)sc2c1CCC(CC)C2.
What is the InChIKey of ethyl 6-ethyl-2-[(2-methylpyrazole-3-carbonyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The InChIKey is NCYBWEBRWZZGFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N3O3S/c1-4-11-6-7-12-14(10-11)25-17(15(12)18(23)24-5-2)20-16(22)13-8-9-19-21(13)3/h8-9,11H,4-7,10H2,1-3H3,(H,20,22).
What are the key properties of ethyl 6-ethyl-2-[(2-methylpyrazole-3-carbonyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
ethyl 6-ethyl-2-[(2-methylpyrazole-3-carbonyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate has a molecular weight of 361.47 g/mol, XLogP of 3.43, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-ethyl-2-[(2-methylpyrazole-3-carbonyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 3283172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).