2-[(Z)-1-(4-methoxyphenyl)ethylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile

C18H18N2OS — CID 5410184

IUPAC2-[(Z)-1-(4-methoxyphenyl)ethylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile
SMILESCOc1ccc(/C(C)=N\c2sc3c(c2C#N)CCCC3)cc1
InChIInChI=1S/C18H18N2OS/c1-12(13-7-9-14(21-2)10-8-13)20-18-16(11-19)15-5-3-4-6-17(15)22-18/h7-10H,3-6H2,1-2H3/b20-12-
InChIKeyRLGFQAWSAAQQLD-NDENLUEZSA-N
MW310.42 g/mol
LogP4.65
Rot. Bonds3

About 2-[(Z)-1-(4-methoxyphenyl)ethylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile

2-[(Z)-1-(4-methoxyphenyl)ethylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile (PubChem CID 5410184) has the molecular formula C18H18N2OS and a molecular weight of 310.42 g/mol. Its IUPAC name is 2-[(Z)-1-(4-methoxyphenyl)ethylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile.

Molecular Properties

Compound Name2-[(Z)-1-(4-methoxyphenyl)ethylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile
PubChem CID5410184
Molecular FormulaC18H18N2OS
Molecular Weight310.42 g/mol
Exact Mass310.11
IUPAC Name2-[(Z)-1-(4-methoxyphenyl)ethylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile
SMILESCOc1ccc(/C(C)=N\c2sc3c(c2C#N)CCCC3)cc1
InChIInChI=1S/C18H18N2OS/c1-12(13-7-9-14(21-2)10-8-13)20-18-16(11-19)15-5-3-4-6-17(15)22-18/h7-10H,3-6H2,1-2H3/b20-12-
InChIKeyRLGFQAWSAAQQLD-NDENLUEZSA-N
XLogP4.65
TPSA45.38 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.42
LogP ≤ 54.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[(Z)-1-(4-methylphenyl)ethylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile
CID 5410183
N-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-4-methoxybenzamide
CID 775351
2-[[4-[4-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methylideneamino]-N-(4-methoxyphenyl)anilino]phenyl]iminomethyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile
CID 132572822
2-[(E)-(5-methoxy-1H-indol-3-yl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile
CID 137225062
methyl 4-[(E)-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)iminomethyl]benzoate
CID 17387879
2-[[4-(diethylamino)-2-methoxyphenyl]methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile
CID 605546
2-[(5-chloro-2-hydroxy-3-methoxyphenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile
CID 3844179
2-[(E)-1-(3,5-diamino-4-cyanothiophen-2-yl)ethylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 11405704
2-[(3,5-dihydroxyphenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile
CID 42034176
N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-[(Z)-1-(4-methylphenyl)ethylideneamino]oxyacetamide
CID 6031869
N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-3-(4-methoxyphenyl)sulfanylpropanamide
CID 8907459
2-[(E)-(5-bromo-2-methoxyphenyl)methylideneamino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carbonitrile
CID 171354147

Frequently Asked Questions

What is the IUPAC name of 2-[(Z)-1-(4-methoxyphenyl)ethylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile?
The IUPAC name of 2-[(Z)-1-(4-methoxyphenyl)ethylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile (CID 5410184) is 2-[(Z)-1-(4-methoxyphenyl)ethylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile.
What is the SMILES notation for 2-[(Z)-1-(4-methoxyphenyl)ethylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile?
The canonical SMILES for 2-[(Z)-1-(4-methoxyphenyl)ethylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile is COc1ccc(/C(C)=N\c2sc3c(c2C#N)CCCC3)cc1.
What is the InChIKey of 2-[(Z)-1-(4-methoxyphenyl)ethylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile?
The InChIKey is RLGFQAWSAAQQLD-NDENLUEZSA-N. The full InChI is InChI=1S/C18H18N2OS/c1-12(13-7-9-14(21-2)10-8-13)20-18-16(11-19)15-5-3-4-6-17(15)22-18/h7-10H,3-6H2,1-2H3/b20-12-.
What are the key properties of 2-[(Z)-1-(4-methoxyphenyl)ethylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile?
2-[(Z)-1-(4-methoxyphenyl)ethylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile has a molecular weight of 310.42 g/mol, XLogP of 4.65, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(Z)-1-(4-methoxyphenyl)ethylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile is sourced from PubChem (CID 5410184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).