(6S)-6-tert-butyl-2-[(4-ethoxyphenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile

C22H26N2OS — CID 126094848

IUPAC(6S)-6-tert-butyl-2-[(4-ethoxyphenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile
SMILESCCOc1ccc(C=Nc2sc3c(c2C#N)CC[C@H](C(C)(C)C)C3)cc1
InChIInChI=1S/C22H26N2OS/c1-5-25-17-9-6-15(7-10-17)14-24-21-19(13-23)18-11-8-16(22(2,3)4)12-20(18)26-21/h6-7,9-10,14,16H,5,8,11-12H2,1-4H3/t16-/m0/s1
InChIKeyFSBZXKMZLLIWBS-INIZCTEOSA-N
MW366.53 g/mol
LogP5.92
Rot. Bonds4

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

(6S)-6-tert-butyl-2-[(4-ethoxyphenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile (PubChem CID 126094848) has the molecular formula C22H26N2OS and a molecular weight of 366.53 g/mol. Its IUPAC name is (6S)-6-tert-butyl-2-[(4-ethoxyphenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile.

Molecular Properties

Compound Name(6S)-6-tert-butyl-2-[(4-ethoxyphenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile
PubChem CID126094848
Molecular FormulaC22H26N2OS
Molecular Weight366.53 g/mol
Exact Mass366.18
IUPAC Name(6S)-6-tert-butyl-2-[(4-ethoxyphenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile
SMILESCCOc1ccc(C=Nc2sc3c(c2C#N)CC[C@H](C(C)(C)C)C3)cc1
InChIInChI=1S/C22H26N2OS/c1-5-25-17-9-6-15(7-10-17)14-24-21-19(13-23)18-11-8-16(22(2,3)4)12-20(18)26-21/h6-7,9-10,14,16H,5,8,11-12H2,1-4H3/t16-/m0/s1
InChIKeyFSBZXKMZLLIWBS-INIZCTEOSA-N
XLogP5.92
TPSA45.38 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500366.53
LogP ≤ 55.92
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

(6S)-6-tert-butyl-2-[[4-[(2-cyanophenyl)methoxy]phenyl]methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile
CID 126084693
(6S)-6-tert-butyl-2-[(4-fluorophenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile
CID 126097170
(6R)-2-(benzylideneamino)-6-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile
CID 126083638
(6R)-6-tert-butyl-2-[(4-methylsulfanylphenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile
CID 126083834
(6S)-6-tert-butyl-2-[(3-ethoxy-4-propan-2-yloxyphenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile
CID 126095173
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-[4-[[(6R)-6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]iminomethyl]-2-ethoxyphenoxy]acetamide
CID 126214824
ethyl N-(6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanimidate
CID 3793439
(6S)-6-tert-butyl-2-[(3-chloro-5-ethoxy-4-methoxyphenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile
CID 126093600
(6R)-6-tert-butyl-2-[(3-chloro-5-ethoxy-4-methoxyphenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile
CID 126093599
(6S)-6-tert-butyl-2-[(3-ethoxy-5-iodo-4-methoxyphenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile
CID 126210632
2-[4-[[(6S)-6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]iminomethyl]phenoxy]-N-(3-methylphenyl)acetamide
CID 126219463

Frequently Asked Questions

What is the IUPAC name of (6S)-6-tert-butyl-2-[(4-ethoxyphenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile?
The IUPAC name of (6S)-6-tert-butyl-2-[(4-ethoxyphenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile (CID 126094848) is (6S)-6-tert-butyl-2-[(4-ethoxyphenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile.
What is the SMILES notation for (6S)-6-tert-butyl-2-[(4-ethoxyphenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile?
The canonical SMILES for (6S)-6-tert-butyl-2-[(4-ethoxyphenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile is CCOc1ccc(C=Nc2sc3c(c2C#N)CC[C@H](C(C)(C)C)C3)cc1.
What is the InChIKey of (6S)-6-tert-butyl-2-[(4-ethoxyphenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile?
The InChIKey is FSBZXKMZLLIWBS-INIZCTEOSA-N. The full InChI is InChI=1S/C22H26N2OS/c1-5-25-17-9-6-15(7-10-17)14-24-21-19(13-23)18-11-8-16(22(2,3)4)12-20(18)26-21/h6-7,9-10,14,16H,5,8,11-12H2,1-4H3/t16-/m0/s1.
What are the key properties of (6S)-6-tert-butyl-2-[(4-ethoxyphenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile?
(6S)-6-tert-butyl-2-[(4-ethoxyphenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile has a molecular weight of 366.53 g/mol, XLogP of 5.92, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-6-tert-butyl-2-[(4-ethoxyphenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile is sourced from PubChem (CID 126094848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).