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

C19H19IN2O2S — CID 3931084

IUPAC2-[(4-ethoxy-3-iodo-5-methoxyphenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile
SMILESCCOc1c(I)cc(C=Nc2sc3c(c2C#N)CCCC3)cc1OC
InChIInChI=1S/C19H19IN2O2S/c1-3-24-18-15(20)8-12(9-16(18)23-2)11-22-19-14(10-21)13-6-4-5-7-17(13)25-19/h8-9,11H,3-7H2,1-2H3
InChIKeyKTTDDDKTFQDPJG-UHFFFAOYSA-N
MW466.34 g/mol
LogP5.26
Rot. Bonds5

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

2-[(4-ethoxy-3-iodo-5-methoxyphenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile (PubChem CID 3931084) has the molecular formula C19H19IN2O2S and a molecular weight of 466.34 g/mol. Its IUPAC name is 2-[(4-ethoxy-3-iodo-5-methoxyphenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile.

Molecular Properties

Compound Name2-[(4-ethoxy-3-iodo-5-methoxyphenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile
PubChem CID3931084
Molecular FormulaC19H19IN2O2S
Molecular Weight466.34 g/mol
Exact Mass466.02
IUPAC Name2-[(4-ethoxy-3-iodo-5-methoxyphenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile
SMILESCCOc1c(I)cc(C=Nc2sc3c(c2C#N)CCCC3)cc1OC
InChIInChI=1S/C19H19IN2O2S/c1-3-24-18-15(20)8-12(9-16(18)23-2)11-22-19-14(10-21)13-6-4-5-7-17(13)25-19/h8-9,11H,3-7H2,1-2H3
InChIKeyKTTDDDKTFQDPJG-UHFFFAOYSA-N
XLogP5.26
TPSA54.61 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.34
LogP ≤ 55.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile
CID 3844465
(6S)-6-tert-butyl-2-[(3-ethoxy-5-iodo-4-methoxyphenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile
CID 126210632
(6R)-6-tert-butyl-2-[(3-iodo-5-methoxy-4-propoxyphenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile
CID 126212472
2-[[3-ethoxy-4-(2-methylpropoxy)phenyl]methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile
CID 50884329
2-[(4-hydroxy-3-methoxy-5-prop-2-enylphenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile
CID 137022021
2-[(3,5-dihydroxyphenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile
CID 42034176
methyl 2-[4-[[(6S)-6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]iminomethyl]-2-ethoxy-6-iodophenoxy]acetate
CID 126212123
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
(6S)-6-tert-butyl-2-[[4-[(2-cyanophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile
CID 126084711
2-[[3-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carbonitrile
CID 50886365
(6S)-6-tert-butyl-2-[[4-[(2-fluorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile
CID 126088120
2-[[4-(diethylamino)-2-methoxyphenyl]methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile
CID 605546

Frequently Asked Questions

What is the IUPAC name of 2-[(4-ethoxy-3-iodo-5-methoxyphenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile?
The IUPAC name of 2-[(4-ethoxy-3-iodo-5-methoxyphenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile (CID 3931084) is 2-[(4-ethoxy-3-iodo-5-methoxyphenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile.
What is the SMILES notation for 2-[(4-ethoxy-3-iodo-5-methoxyphenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile?
The canonical SMILES for 2-[(4-ethoxy-3-iodo-5-methoxyphenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile is CCOc1c(I)cc(C=Nc2sc3c(c2C#N)CCCC3)cc1OC.
What is the InChIKey of 2-[(4-ethoxy-3-iodo-5-methoxyphenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile?
The InChIKey is KTTDDDKTFQDPJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19IN2O2S/c1-3-24-18-15(20)8-12(9-16(18)23-2)11-22-19-14(10-21)13-6-4-5-7-17(13)25-19/h8-9,11H,3-7H2,1-2H3.
What are the key properties of 2-[(4-ethoxy-3-iodo-5-methoxyphenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile?
2-[(4-ethoxy-3-iodo-5-methoxyphenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile has a molecular weight of 466.34 g/mol, XLogP of 5.26, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-ethoxy-3-iodo-5-methoxyphenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile is sourced from PubChem (CID 3931084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).