methyl 2-[[2-(2-cyclohexylidenehydrazinyl)-2-oxoacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

C18H23N3O4S — CID 4078124

IUPACmethyl 2-[[2-(2-cyclohexylidenehydrazinyl)-2-oxoacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCOC(=O)c1c(NC(=O)C(=O)NN=C2CCCCC2)sc2c1CCCC2
InChIInChI=1S/C18H23N3O4S/c1-25-18(24)14-12-9-5-6-10-13(12)26-17(14)19-15(22)16(23)21-20-11-7-3-2-4-8-11/h2-10H2,1H3,(H,19,22)(H,21,23)
InChIKeyUWWZBWJFRLGBSM-UHFFFAOYSA-N
MW377.47 g/mol
LogP2.79
Rot. Bonds3

About methyl 2-[[2-(2-cyclohexylidenehydrazinyl)-2-oxoacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

methyl 2-[[2-(2-cyclohexylidenehydrazinyl)-2-oxoacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (PubChem CID 4078124) has the molecular formula C18H23N3O4S and a molecular weight of 377.47 g/mol. Its IUPAC name is methyl 2-[[2-(2-cyclohexylidenehydrazinyl)-2-oxoacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-[[2-(2-cyclohexylidenehydrazinyl)-2-oxoacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
PubChem CID4078124
Molecular FormulaC18H23N3O4S
Molecular Weight377.47 g/mol
Exact Mass377.14
IUPAC Namemethyl 2-[[2-(2-cyclohexylidenehydrazinyl)-2-oxoacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCOC(=O)c1c(NC(=O)C(=O)NN=C2CCCCC2)sc2c1CCCC2
InChIInChI=1S/C18H23N3O4S/c1-25-18(24)14-12-9-5-6-10-13(12)26-17(14)19-15(22)16(23)21-20-11-7-3-2-4-8-11/h2-10H2,1H3,(H,19,22)(H,21,23)
InChIKeyUWWZBWJFRLGBSM-UHFFFAOYSA-N
XLogP2.79
TPSA96.86 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.47
LogP ≤ 52.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze methyl 2-[[2-(2-cyclohexylidenehydrazinyl)-2-oxoacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate with MolForge

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Related Compounds

methyl 2-[[2-[2-(cyclohexylmethylidene)hydrazinyl]-2-oxoacetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 4136873
methyl 2-[[4-[(3-methoxycarbonyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)carbamoyl]benzoyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 3374203
methyl 2-[[2-[(2E)-2-[(2-hydroxyphenyl)methylidene]hydrazinyl]-2-oxoacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 135554191
methyl 2-[(2,2,2-trichloroacetyl)amino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate
CID 4165077
methyl 2-[(2-aminoacetyl)amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 39177869
methyl 2-[[2-[2-[(3-methoxycarbonyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)amino]-2-oxoethoxy]acetyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 4090137
methyl 2-[[2-[(2E)-2-[(4-hydroxyphenyl)methylidene]hydrazinyl]-2-oxoacetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 135635886
methyl 2-[[2-[(2E)-2-[(4-methylsulfanylphenyl)methylidene]hydrazinyl]-2-oxoacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 6139681
methyl 2-[[2-[(4-methylcyclohexyl)amino]-2-oxoacetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 2986483
methyl 2-[(3-methoxy-3-oxopropanoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 28637903
methyl 2-[[2-[(2E)-2-[(3E)-4-ethoxy-3-hydroxyimino-4-oxobutan-2-ylidene]hydrazinyl]-2-oxoacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 135635908
methyl 2-[[2-oxo-2-[2-(2-phenylethylidene)hydrazinyl]acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 3328491

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-(2-cyclohexylidenehydrazinyl)-2-oxoacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The IUPAC name of methyl 2-[[2-(2-cyclohexylidenehydrazinyl)-2-oxoacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (CID 4078124) is methyl 2-[[2-(2-cyclohexylidenehydrazinyl)-2-oxoacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.
What is the SMILES notation for methyl 2-[[2-(2-cyclohexylidenehydrazinyl)-2-oxoacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The canonical SMILES for methyl 2-[[2-(2-cyclohexylidenehydrazinyl)-2-oxoacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is COC(=O)c1c(NC(=O)C(=O)NN=C2CCCCC2)sc2c1CCCC2.
What is the InChIKey of methyl 2-[[2-(2-cyclohexylidenehydrazinyl)-2-oxoacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The InChIKey is UWWZBWJFRLGBSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N3O4S/c1-25-18(24)14-12-9-5-6-10-13(12)26-17(14)19-15(22)16(23)21-20-11-7-3-2-4-8-11/h2-10H2,1H3,(H,19,22)(H,21,23).
What are the key properties of methyl 2-[[2-(2-cyclohexylidenehydrazinyl)-2-oxoacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
methyl 2-[[2-(2-cyclohexylidenehydrazinyl)-2-oxoacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate has a molecular weight of 377.47 g/mol, XLogP of 2.79, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[2-(2-cyclohexylidenehydrazinyl)-2-oxoacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 4078124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).