methyl (4E)-4-[(4-methylphenyl)sulfonylhydrazinylidene]-6,7-dihydro-5H-1-benzothiophene-6-carboxylate

C17H18N2O4S2 — CID 6391221

IUPACmethyl (4E)-4-[(4-methylphenyl)sulfonylhydrazinylidene]-6,7-dihydro-5H-1-benzothiophene-6-carboxylate
SMILESCOC(=O)C1C/C(=N\NS(=O)(=O)c2ccc(C)cc2)c2ccsc2C1
InChIInChI=1S/C17H18N2O4S2/c1-11-3-5-13(6-4-11)25(21,22)19-18-15-9-12(17(20)23-2)10-16-14(15)7-8-24-16/h3-8,12,19H,9-10H2,1-2H3/b18-15+
InChIKeyLHSCCBOYRHOUSA-OBGWFSINSA-N
MW378.48 g/mol
LogP2.47
Rot. Bonds4

About methyl (4E)-4-[(4-methylphenyl)sulfonylhydrazinylidene]-6,7-dihydro-5H-1-benzothiophene-6-carboxylate

methyl (4E)-4-[(4-methylphenyl)sulfonylhydrazinylidene]-6,7-dihydro-5H-1-benzothiophene-6-carboxylate (PubChem CID 6391221) has the molecular formula C17H18N2O4S2 and a molecular weight of 378.48 g/mol. Its IUPAC name is methyl (4E)-4-[(4-methylphenyl)sulfonylhydrazinylidene]-6,7-dihydro-5H-1-benzothiophene-6-carboxylate.

Molecular Properties

Compound Namemethyl (4E)-4-[(4-methylphenyl)sulfonylhydrazinylidene]-6,7-dihydro-5H-1-benzothiophene-6-carboxylate
PubChem CID6391221
Molecular FormulaC17H18N2O4S2
Molecular Weight378.48 g/mol
Exact Mass378.07
IUPAC Namemethyl (4E)-4-[(4-methylphenyl)sulfonylhydrazinylidene]-6,7-dihydro-5H-1-benzothiophene-6-carboxylate
SMILESCOC(=O)C1C/C(=N\NS(=O)(=O)c2ccc(C)cc2)c2ccsc2C1
InChIInChI=1S/C17H18N2O4S2/c1-11-3-5-13(6-4-11)25(21,22)19-18-15-9-12(17(20)23-2)10-16-14(15)7-8-24-16/h3-8,12,19H,9-10H2,1-2H3/b18-15+
InChIKeyLHSCCBOYRHOUSA-OBGWFSINSA-N
XLogP2.47
TPSA84.83 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.48
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-[(4-methylphenyl)sulfonylhydrazinylidene]-2,3-dihydro-1H-naphthalene-2-carboxylate
CID 4597154
ethyl 3-[(4-methylphenyl)sulfonylhydrazinylidene]bicyclo[3.1.0]hexane-6-carboxylate
CID 151349571
methyl 3-(4-methylphenyl)sulfonylcyclobutane-1-carboxylate
CID 66868655
CID 172965706
CID 172965706
N-[(Z)-1-cyclopropylethylideneamino]-4-methylbenzenesulfonamide
CID 6390629
4-methyl-N-[[(1S,4R,6S,9R)-12-[(4-methylphenyl)sulfonylhydrazinylidene]-5-tetracyclo[7.2.1.04,11.06,10]dodecanylidene]amino]benzenesulfonamide
CID 125034492
tert-butyl N-methyl-N-[(3Z)-3-[(4-methylphenyl)sulfonylhydrazinylidene]cyclopentyl]carbamate
CID 172552285
(3Z)-4,7,7-trimethyl-3-[(4-methylphenyl)sulfonylhydrazinylidene]bicyclo[2.2.1]heptane-1-carboxylic acid
CID 6374487
4-methyl-N-(1,3-thiazol-2-ylmethylideneamino)benzenesulfonamide
CID 2825089
N-[(E)-(2,2-dimethyl-4-propan-2-ylidenethietan-3-ylidene)amino]-4-methylbenzenesulfonamide
CID 134973307
tert-butyl 6-[(4-methylphenyl)sulfonylhydrazinylidene]-2-azaspiro[3.3]heptane-2-carboxylate
CID 164710501
N-[[3-[dideuterio(phenylmethoxy)methyl]cyclobutylidene]amino]-4-methylbenzenesulfonamide
CID 177250959

Frequently Asked Questions

What is the IUPAC name of methyl (4E)-4-[(4-methylphenyl)sulfonylhydrazinylidene]-6,7-dihydro-5H-1-benzothiophene-6-carboxylate?
The IUPAC name of methyl (4E)-4-[(4-methylphenyl)sulfonylhydrazinylidene]-6,7-dihydro-5H-1-benzothiophene-6-carboxylate (CID 6391221) is methyl (4E)-4-[(4-methylphenyl)sulfonylhydrazinylidene]-6,7-dihydro-5H-1-benzothiophene-6-carboxylate.
What is the SMILES notation for methyl (4E)-4-[(4-methylphenyl)sulfonylhydrazinylidene]-6,7-dihydro-5H-1-benzothiophene-6-carboxylate?
The canonical SMILES for methyl (4E)-4-[(4-methylphenyl)sulfonylhydrazinylidene]-6,7-dihydro-5H-1-benzothiophene-6-carboxylate is COC(=O)C1C/C(=N\NS(=O)(=O)c2ccc(C)cc2)c2ccsc2C1.
What is the InChIKey of methyl (4E)-4-[(4-methylphenyl)sulfonylhydrazinylidene]-6,7-dihydro-5H-1-benzothiophene-6-carboxylate?
The InChIKey is LHSCCBOYRHOUSA-OBGWFSINSA-N. The full InChI is InChI=1S/C17H18N2O4S2/c1-11-3-5-13(6-4-11)25(21,22)19-18-15-9-12(17(20)23-2)10-16-14(15)7-8-24-16/h3-8,12,19H,9-10H2,1-2H3/b18-15+.
What are the key properties of methyl (4E)-4-[(4-methylphenyl)sulfonylhydrazinylidene]-6,7-dihydro-5H-1-benzothiophene-6-carboxylate?
methyl (4E)-4-[(4-methylphenyl)sulfonylhydrazinylidene]-6,7-dihydro-5H-1-benzothiophene-6-carboxylate has a molecular weight of 378.48 g/mol, XLogP of 2.47, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4E)-4-[(4-methylphenyl)sulfonylhydrazinylidene]-6,7-dihydro-5H-1-benzothiophene-6-carboxylate is sourced from PubChem (CID 6391221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).