(6R)-2-[(3,4-dimethoxyphenyl)methylideneamino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile

C19H20N2O2S — CID 694098

IUPAC(6R)-2-[(3,4-dimethoxyphenyl)methylideneamino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile
SMILESCOc1ccc(C=Nc2sc3c(c2C#N)CC[C@@H](C)C3)cc1OC
InChIInChI=1S/C19H20N2O2S/c1-12-4-6-14-15(10-20)19(24-18(14)8-12)21-11-13-5-7-16(22-2)17(9-13)23-3/h5,7,9,11-12H,4,6,8H2,1-3H3/t12-/m1/s1
InChIKeyTXCHRCYRLITQHS-GFCCVEGCSA-N
MW340.45 g/mol
LogP4.51
Rot. Bonds4

About (6R)-2-[(3,4-dimethoxyphenyl)methylideneamino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile

(6R)-2-[(3,4-dimethoxyphenyl)methylideneamino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile (PubChem CID 694098) has the molecular formula C19H20N2O2S and a molecular weight of 340.45 g/mol. Its IUPAC name is (6R)-2-[(3,4-dimethoxyphenyl)methylideneamino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile.

Molecular Properties

Compound Name(6R)-2-[(3,4-dimethoxyphenyl)methylideneamino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile
PubChem CID694098
Molecular FormulaC19H20N2O2S
Molecular Weight340.45 g/mol
Exact Mass340.12
IUPAC Name(6R)-2-[(3,4-dimethoxyphenyl)methylideneamino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile
SMILESCOc1ccc(C=Nc2sc3c(c2C#N)CC[C@@H](C)C3)cc1OC
InChIInChI=1S/C19H20N2O2S/c1-12-4-6-14-15(10-20)19(24-18(14)8-12)21-11-13-5-7-16(22-2)17(9-13)23-3/h5,7,9,11-12H,4,6,8H2,1-3H3/t12-/m1/s1
InChIKeyTXCHRCYRLITQHS-GFCCVEGCSA-N
XLogP4.51
TPSA54.61 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.45
LogP ≤ 54.51
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-methoxy-3-(morpholin-4-ylmethyl)phenyl]methylideneamino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile
CID 3575644
(6R)-6-tert-butyl-2-[(3-methoxy-4-methylphenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile
CID 126098716
(6S)-6-tert-butyl-2-[(3-hydroxy-4-methoxyphenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile
CID 126099660
(6S)-6-tert-butyl-2-[(3-methoxy-4-prop-2-ynoxyphenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile
CID 126095092
(6S)-6-tert-butyl-2-[(3-methoxy-4-phenylmethoxyphenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile
CID 126097860
ethyl 2-[4-[[(6S)-6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]iminomethyl]-2-methoxyphenoxy]acetate
CID 126096460
(6S)-6-tert-butyl-2-[[4-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile
CID 126095255
[4-[(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)iminomethyl]-2-methoxyphenyl] acetate
CID 23938959
(6S)-6-tert-butyl-2-[[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile
CID 126092666
methyl 4-[[(6S)-2-[(3,4-dimethoxyphenyl)methylideneamino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]amino]benzoate
CID 26874908
(6R)-6-tert-butyl-2-[[3-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile
CID 126098510
(6R)-6-tert-butyl-2-[(2,4,5-trimethoxyphenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile
CID 126093644

Frequently Asked Questions

What is the IUPAC name of (6R)-2-[(3,4-dimethoxyphenyl)methylideneamino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile?
The IUPAC name of (6R)-2-[(3,4-dimethoxyphenyl)methylideneamino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile (CID 694098) is (6R)-2-[(3,4-dimethoxyphenyl)methylideneamino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile.
What is the SMILES notation for (6R)-2-[(3,4-dimethoxyphenyl)methylideneamino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile?
The canonical SMILES for (6R)-2-[(3,4-dimethoxyphenyl)methylideneamino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile is COc1ccc(C=Nc2sc3c(c2C#N)CC[C@@H](C)C3)cc1OC.
What is the InChIKey of (6R)-2-[(3,4-dimethoxyphenyl)methylideneamino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile?
The InChIKey is TXCHRCYRLITQHS-GFCCVEGCSA-N. The full InChI is InChI=1S/C19H20N2O2S/c1-12-4-6-14-15(10-20)19(24-18(14)8-12)21-11-13-5-7-16(22-2)17(9-13)23-3/h5,7,9,11-12H,4,6,8H2,1-3H3/t12-/m1/s1.
What are the key properties of (6R)-2-[(3,4-dimethoxyphenyl)methylideneamino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile?
(6R)-2-[(3,4-dimethoxyphenyl)methylideneamino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile has a molecular weight of 340.45 g/mol, XLogP of 4.51, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6R)-2-[(3,4-dimethoxyphenyl)methylideneamino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile is sourced from PubChem (CID 694098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).