2-[[3-ethoxy-4-(2-methylpropoxy)phenyl]methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile

C22H26N2O2S — CID 50884329

IUPAC2-[[3-ethoxy-4-(2-methylpropoxy)phenyl]methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile
SMILESCCOc1cc(C=Nc2sc3c(c2C#N)CCCC3)ccc1OCC(C)C
InChIInChI=1S/C22H26N2O2S/c1-4-25-20-11-16(9-10-19(20)26-14-15(2)3)13-24-22-18(12-23)17-7-5-6-8-21(17)27-22/h9-11,13,15H,4-8,14H2,1-3H3
InChIKeyIRBSZNOFKJGTGI-UHFFFAOYSA-N
MW382.53 g/mol
LogP5.68
Rot. Bonds7

About 2-[[3-ethoxy-4-(2-methylpropoxy)phenyl]methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile

2-[[3-ethoxy-4-(2-methylpropoxy)phenyl]methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile (PubChem CID 50884329) has the molecular formula C22H26N2O2S and a molecular weight of 382.53 g/mol. Its IUPAC name is 2-[[3-ethoxy-4-(2-methylpropoxy)phenyl]methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile.

Molecular Properties

Compound Name2-[[3-ethoxy-4-(2-methylpropoxy)phenyl]methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile
PubChem CID50884329
Molecular FormulaC22H26N2O2S
Molecular Weight382.53 g/mol
Exact Mass382.17
IUPAC Name2-[[3-ethoxy-4-(2-methylpropoxy)phenyl]methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile
SMILESCCOc1cc(C=Nc2sc3c(c2C#N)CCCC3)ccc1OCC(C)C
InChIInChI=1S/C22H26N2O2S/c1-4-25-20-11-16(9-10-19(20)26-14-15(2)3)13-24-22-18(12-23)17-7-5-6-8-21(17)27-22/h9-11,13,15H,4-8,14H2,1-3H3
InChIKeyIRBSZNOFKJGTGI-UHFFFAOYSA-N
XLogP5.68
TPSA54.61 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.53
LogP ≤ 55.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[(4-ethoxy-3-iodo-5-methoxyphenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile
CID 3931084
(6S)-6-tert-butyl-2-[(3-ethoxy-4-propan-2-yloxyphenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile
CID 126095173
[4-[(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)iminomethyl]-2-methoxyphenyl] acetate
CID 23938959
2-[4-[[(6R)-6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]iminomethyl]-2-ethoxyphenoxy]acetamide
CID 126214824
2-[4-[[(6S)-6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]iminomethyl]-2-ethoxyphenoxy]acetic acid
CID 126215799
2-[(3,5-dihydroxyphenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile
CID 42034176
2-[[3-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carbonitrile
CID 50886365
2-[(3-bromo-4-hydroxyphenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile
CID 1274791
2-[2-bromo-4-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)iminomethyl]-6-ethoxyphenoxy]-N-(2-bromo-4,5-dimethylphenyl)acetamide
CID 126071905
2-[(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile
CID 3844465
2-[4-[[(6R)-6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]iminomethyl]-2-ethoxyphenoxy]-N-(3,4-dimethylphenyl)acetamide
CID 126212350
2-[(E)-[4-[(4-bromophenyl)methoxy]phenyl]methylideneamino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carbonitrile
CID 56695581

Frequently Asked Questions

What is the IUPAC name of 2-[[3-ethoxy-4-(2-methylpropoxy)phenyl]methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile?
The IUPAC name of 2-[[3-ethoxy-4-(2-methylpropoxy)phenyl]methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile (CID 50884329) is 2-[[3-ethoxy-4-(2-methylpropoxy)phenyl]methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile.
What is the SMILES notation for 2-[[3-ethoxy-4-(2-methylpropoxy)phenyl]methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile?
The canonical SMILES for 2-[[3-ethoxy-4-(2-methylpropoxy)phenyl]methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile is CCOc1cc(C=Nc2sc3c(c2C#N)CCCC3)ccc1OCC(C)C.
What is the InChIKey of 2-[[3-ethoxy-4-(2-methylpropoxy)phenyl]methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile?
The InChIKey is IRBSZNOFKJGTGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N2O2S/c1-4-25-20-11-16(9-10-19(20)26-14-15(2)3)13-24-22-18(12-23)17-7-5-6-8-21(17)27-22/h9-11,13,15H,4-8,14H2,1-3H3.
What are the key properties of 2-[[3-ethoxy-4-(2-methylpropoxy)phenyl]methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile?
2-[[3-ethoxy-4-(2-methylpropoxy)phenyl]methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile has a molecular weight of 382.53 g/mol, XLogP of 5.68, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-ethoxy-4-(2-methylpropoxy)phenyl]methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile is sourced from PubChem (CID 50884329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).