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

C23H28N2O3S — CID 126094221

IUPAC(6S)-6-tert-butyl-2-[(2,3,4-trimethoxyphenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile
SMILESCOc1ccc(C=Nc2sc3c(c2C#N)CC[C@H](C(C)(C)C)C3)c(OC)c1OC
InChIInChI=1S/C23H28N2O3S/c1-23(2,3)15-8-9-16-17(12-24)22(29-19(16)11-15)25-13-14-7-10-18(26-4)21(28-6)20(14)27-5/h7,10,13,15H,8-9,11H2,1-6H3/t15-/m0/s1
InChIKeyIEOJQGQXYABTQA-HNNXBMFYSA-N
MW412.56 g/mol
LogP5.55
Rot. Bonds5

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

(6S)-6-tert-butyl-2-[(2,3,4-trimethoxyphenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile (PubChem CID 126094221) has the molecular formula C23H28N2O3S and a molecular weight of 412.56 g/mol. Its IUPAC name is (6S)-6-tert-butyl-2-[(2,3,4-trimethoxyphenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile.

Molecular Properties

Compound Name(6S)-6-tert-butyl-2-[(2,3,4-trimethoxyphenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile
PubChem CID126094221
Molecular FormulaC23H28N2O3S
Molecular Weight412.56 g/mol
Exact Mass412.18
IUPAC Name(6S)-6-tert-butyl-2-[(2,3,4-trimethoxyphenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile
SMILESCOc1ccc(C=Nc2sc3c(c2C#N)CC[C@H](C(C)(C)C)C3)c(OC)c1OC
InChIInChI=1S/C23H28N2O3S/c1-23(2,3)15-8-9-16-17(12-24)22(29-19(16)11-15)25-13-14-7-10-18(26-4)21(28-6)20(14)27-5/h7,10,13,15H,8-9,11H2,1-6H3/t15-/m0/s1
InChIKeyIEOJQGQXYABTQA-HNNXBMFYSA-N
XLogP5.55
TPSA63.84 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.56
LogP ≤ 55.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(6R)-6-tert-butyl-2-[(2,4,5-trimethoxyphenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile
CID 126093644
2-[2-[[(6R)-6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]iminomethyl]-6-methoxyphenoxy]acetic acid
CID 126218857
(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-[(3,5-dibromo-2-methoxyphenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile
CID 126097193
(6S)-6-tert-butyl-2-[(2,4,6-trimethoxyphenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile
CID 126094228
(6R)-6-tert-butyl-2-[(3-methoxy-4-methylphenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile
CID 126098716
(6R)-2-(benzylideneamino)-6-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile
CID 126083638
(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
(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
(6R)-6-tert-butyl-2-[(5-methylthiophen-2-yl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile
CID 126224804

Frequently Asked Questions

What is the IUPAC name of (6S)-6-tert-butyl-2-[(2,3,4-trimethoxyphenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile?
The IUPAC name of (6S)-6-tert-butyl-2-[(2,3,4-trimethoxyphenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile (CID 126094221) is (6S)-6-tert-butyl-2-[(2,3,4-trimethoxyphenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile.
What is the SMILES notation for (6S)-6-tert-butyl-2-[(2,3,4-trimethoxyphenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile?
The canonical SMILES for (6S)-6-tert-butyl-2-[(2,3,4-trimethoxyphenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile is COc1ccc(C=Nc2sc3c(c2C#N)CC[C@H](C(C)(C)C)C3)c(OC)c1OC.
What is the InChIKey of (6S)-6-tert-butyl-2-[(2,3,4-trimethoxyphenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile?
The InChIKey is IEOJQGQXYABTQA-HNNXBMFYSA-N. The full InChI is InChI=1S/C23H28N2O3S/c1-23(2,3)15-8-9-16-17(12-24)22(29-19(16)11-15)25-13-14-7-10-18(26-4)21(28-6)20(14)27-5/h7,10,13,15H,8-9,11H2,1-6H3/t15-/m0/s1.
What are the key properties of (6S)-6-tert-butyl-2-[(2,3,4-trimethoxyphenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile?
(6S)-6-tert-butyl-2-[(2,3,4-trimethoxyphenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile has a molecular weight of 412.56 g/mol, XLogP of 5.55, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-6-tert-butyl-2-[(2,3,4-trimethoxyphenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile is sourced from PubChem (CID 126094221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).