ethyl (1Z)-N-[3-[(2-methylphenyl)carbamoyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]methanimidate

C19H22N2O2S — CID 16640300

IUPACethyl (1Z)-N-[3-[(2-methylphenyl)carbamoyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]methanimidate
SMILESCCO/C=N\c1sc2c(c1C(=O)Nc1ccccc1C)CCCC2
InChIInChI=1S/C19H22N2O2S/c1-3-23-12-20-19-17(14-9-5-7-11-16(14)24-19)18(22)21-15-10-6-4-8-13(15)2/h4,6,8,10,12H,3,5,7,9,11H2,1-2H3,(H,21,22)/b20-12-
InChIKeyNYKRYQYFRVWJOX-NDENLUEZSA-N
MW342.46 g/mol
LogP4.88
Rot. Bonds5

About ethyl (1Z)-N-[3-[(2-methylphenyl)carbamoyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]methanimidate

ethyl (1Z)-N-[3-[(2-methylphenyl)carbamoyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]methanimidate (PubChem CID 16640300) has the molecular formula C19H22N2O2S and a molecular weight of 342.46 g/mol. Its IUPAC name is ethyl (1Z)-N-[3-[(2-methylphenyl)carbamoyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]methanimidate.

Molecular Properties

Compound Nameethyl (1Z)-N-[3-[(2-methylphenyl)carbamoyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]methanimidate
PubChem CID16640300
Molecular FormulaC19H22N2O2S
Molecular Weight342.46 g/mol
Exact Mass342.14
IUPAC Nameethyl (1Z)-N-[3-[(2-methylphenyl)carbamoyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]methanimidate
SMILESCCO/C=N\c1sc2c(c1C(=O)Nc1ccccc1C)CCCC2
InChIInChI=1S/C19H22N2O2S/c1-3-23-12-20-19-17(14-9-5-7-11-16(14)24-19)18(22)21-15-10-6-4-8-13(15)2/h4,6,8,10,12H,3,5,7,9,11H2,1-2H3,(H,21,22)/b20-12-
InChIKeyNYKRYQYFRVWJOX-NDENLUEZSA-N
XLogP4.88
TPSA50.69 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.46
LogP ≤ 54.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

N-(2-ethoxyphenyl)-2-[(2-ethoxyphenyl)methylideneamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide
CID 3784388
N-(2-methylphenyl)-2-(propanoylamino)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide
CID 4257218
2-[[4-(2-amino-2-oxoethoxy)-3-ethoxy-5-iodophenyl]methylideneamino]-N-(2-methylphenyl)-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxamide
CID 126023214
5-[[3-[(2-methylphenyl)carbamoyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-5-oxopentanoic acid
CID 17377377
ethyl 2-[(2-methylphenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 23940902
2-[[4-(1,3-benzodioxol-5-ylmethoxy)-3-ethoxyphenyl]methylideneamino]-N-(2-methylphenyl)-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxamide
CID 126016811
N-(2,5-dimethylphenyl)-2-[(2-hydroxynaphthalen-1-yl)methylideneamino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxamide
CID 137047303
N-(2-methylphenyl)-2-[(2-pyrrolidin-1-ylacetyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 10475942
2-[(5-bromofuran-2-yl)methylideneamino]-N-(2,3-dimethylphenyl)-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxamide
CID 23903834
N-(2-methylphenyl)-2-(thiophene-2-carbonylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 1202853
2-[(4-fluorophenyl)methylideneamino]-N-naphthalen-1-yl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 3280141
N-(2,3-dimethylphenyl)-2-[[3-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]methylideneamino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxamide
CID 126020769

Frequently Asked Questions

What is the IUPAC name of ethyl (1Z)-N-[3-[(2-methylphenyl)carbamoyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]methanimidate?
The IUPAC name of ethyl (1Z)-N-[3-[(2-methylphenyl)carbamoyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]methanimidate (CID 16640300) is ethyl (1Z)-N-[3-[(2-methylphenyl)carbamoyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]methanimidate.
What is the SMILES notation for ethyl (1Z)-N-[3-[(2-methylphenyl)carbamoyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]methanimidate?
The canonical SMILES for ethyl (1Z)-N-[3-[(2-methylphenyl)carbamoyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]methanimidate is CCO/C=N\c1sc2c(c1C(=O)Nc1ccccc1C)CCCC2.
What is the InChIKey of ethyl (1Z)-N-[3-[(2-methylphenyl)carbamoyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]methanimidate?
The InChIKey is NYKRYQYFRVWJOX-NDENLUEZSA-N. The full InChI is InChI=1S/C19H22N2O2S/c1-3-23-12-20-19-17(14-9-5-7-11-16(14)24-19)18(22)21-15-10-6-4-8-13(15)2/h4,6,8,10,12H,3,5,7,9,11H2,1-2H3,(H,21,22)/b20-12-.
What are the key properties of ethyl (1Z)-N-[3-[(2-methylphenyl)carbamoyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]methanimidate?
ethyl (1Z)-N-[3-[(2-methylphenyl)carbamoyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]methanimidate has a molecular weight of 342.46 g/mol, XLogP of 4.88, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1Z)-N-[3-[(2-methylphenyl)carbamoyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]methanimidate is sourced from PubChem (CID 16640300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).