(6R)-6-tert-butyl-2-[(5-methylthiophen-2-yl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile

C19H22N2S2 — CID 126224804

IUPAC(6R)-6-tert-butyl-2-[(5-methylthiophen-2-yl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile
SMILESCc1ccc(C=Nc2sc3c(c2C#N)CC[C@@H](C(C)(C)C)C3)s1
InChIInChI=1S/C19H22N2S2/c1-12-5-7-14(22-12)11-21-18-16(10-20)15-8-6-13(19(2,3)4)9-17(15)23-18/h5,7,11,13H,6,8-9H2,1-4H3/t13-/m1/s1
InChIKeyWDFXGEFGMCNXJB-CYBMUJFWSA-N
MW342.53 g/mol
LogP5.89
Rot. Bonds2

About (6R)-6-tert-butyl-2-[(5-methylthiophen-2-yl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile

(6R)-6-tert-butyl-2-[(5-methylthiophen-2-yl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile (PubChem CID 126224804) has the molecular formula C19H22N2S2 and a molecular weight of 342.53 g/mol. Its IUPAC name is (6R)-6-tert-butyl-2-[(5-methylthiophen-2-yl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile.

Molecular Properties

Compound Name(6R)-6-tert-butyl-2-[(5-methylthiophen-2-yl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile
PubChem CID126224804
Molecular FormulaC19H22N2S2
Molecular Weight342.53 g/mol
Exact Mass342.12
IUPAC Name(6R)-6-tert-butyl-2-[(5-methylthiophen-2-yl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile
SMILESCc1ccc(C=Nc2sc3c(c2C#N)CC[C@@H](C(C)(C)C)C3)s1
InChIInChI=1S/C19H22N2S2/c1-12-5-7-14(22-12)11-21-18-16(10-20)15-8-6-13(19(2,3)4)9-17(15)23-18/h5,7,11,13H,6,8-9H2,1-4H3/t13-/m1/s1
InChIKeyWDFXGEFGMCNXJB-CYBMUJFWSA-N
XLogP5.89
TPSA36.15 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500342.53
LogP ≤ 55.89
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

6-tert-butyl-2-(thiophen-2-ylmethylideneamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile
CID 3673179
(6R)-2-(benzylideneamino)-6-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile
CID 126083638
(6S)-6-tert-butyl-2-[(4-fluorophenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile
CID 126097170
(6R)-6-tert-butyl-2-[(4-methylsulfanylphenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile
CID 126083834
(6S)-6-tert-butyl-2-[(1,2-dimethylindol-3-yl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile
CID 126092690
(6S)-6-tert-butyl-2-[(3-fluorophenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile
CID 126214847
(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-[(2-methyl-4-pyrrolidin-1-ylphenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile
CID 126065379
(6S)-6-tert-butyl-2-[(4-ethoxyphenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile
CID 126094848
ethyl N-(6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanimidate
CID 3793439
(6R)-6-tert-butyl-2-[(2,4,5-trimethoxyphenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile
CID 126093644
(6S)-6-tert-butyl-2-[(2,3,4-trimethoxyphenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile
CID 126094221

Frequently Asked Questions

What is the IUPAC name of (6R)-6-tert-butyl-2-[(5-methylthiophen-2-yl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile?
The IUPAC name of (6R)-6-tert-butyl-2-[(5-methylthiophen-2-yl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile (CID 126224804) is (6R)-6-tert-butyl-2-[(5-methylthiophen-2-yl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile.
What is the SMILES notation for (6R)-6-tert-butyl-2-[(5-methylthiophen-2-yl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile?
The canonical SMILES for (6R)-6-tert-butyl-2-[(5-methylthiophen-2-yl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile is Cc1ccc(C=Nc2sc3c(c2C#N)CC[C@@H](C(C)(C)C)C3)s1.
What is the InChIKey of (6R)-6-tert-butyl-2-[(5-methylthiophen-2-yl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile?
The InChIKey is WDFXGEFGMCNXJB-CYBMUJFWSA-N. The full InChI is InChI=1S/C19H22N2S2/c1-12-5-7-14(22-12)11-21-18-16(10-20)15-8-6-13(19(2,3)4)9-17(15)23-18/h5,7,11,13H,6,8-9H2,1-4H3/t13-/m1/s1.
What are the key properties of (6R)-6-tert-butyl-2-[(5-methylthiophen-2-yl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile?
(6R)-6-tert-butyl-2-[(5-methylthiophen-2-yl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile has a molecular weight of 342.53 g/mol, XLogP of 5.89, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6R)-6-tert-butyl-2-[(5-methylthiophen-2-yl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile is sourced from PubChem (CID 126224804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).