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

C23H28N2O3S — CID 126093644

IUPAC(6R)-6-tert-butyl-2-[(2,4,5-trimethoxyphenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile
SMILESCOc1cc(OC)c(OC)cc1C=Nc1sc2c(c1C#N)CC[C@@H](C(C)(C)C)C2
InChIInChI=1S/C23H28N2O3S/c1-23(2,3)15-7-8-16-17(12-24)22(29-21(16)10-15)25-13-14-9-19(27-5)20(28-6)11-18(14)26-4/h9,11,13,15H,7-8,10H2,1-6H3/t15-/m1/s1
InChIKeyYECSWRUPLHMXTB-OAHLLOKOSA-N
MW412.56 g/mol
LogP5.55
Rot. Bonds5

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

(6R)-6-tert-butyl-2-[(2,4,5-trimethoxyphenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile (PubChem CID 126093644) has the molecular formula C23H28N2O3S and a molecular weight of 412.56 g/mol. Its IUPAC name is (6R)-6-tert-butyl-2-[(2,4,5-trimethoxyphenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile.

Molecular Properties

Compound Name(6R)-6-tert-butyl-2-[(2,4,5-trimethoxyphenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile
PubChem CID126093644
Molecular FormulaC23H28N2O3S
Molecular Weight412.56 g/mol
Exact Mass412.18
IUPAC Name(6R)-6-tert-butyl-2-[(2,4,5-trimethoxyphenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile
SMILESCOc1cc(OC)c(OC)cc1C=Nc1sc2c(c1C#N)CC[C@@H](C(C)(C)C)C2
InChIInChI=1S/C23H28N2O3S/c1-23(2,3)15-7-8-16-17(12-24)22(29-21(16)10-15)25-13-14-9-19(27-5)20(28-6)11-18(14)26-4/h9,11,13,15H,7-8,10H2,1-6H3/t15-/m1/s1
InChIKeyYECSWRUPLHMXTB-OAHLLOKOSA-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

(6S)-6-tert-butyl-2-[(2,3,4-trimethoxyphenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile
CID 126094221
(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
(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-[(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
(6R)-2-(benzylideneamino)-6-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile
CID 126083638
2-[2-[[(6R)-6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]iminomethyl]-6-methoxyphenoxy]acetic acid
CID 126218857
(6R)-6-tert-butyl-2-[(3-iodo-5-methoxy-4-propoxyphenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile
CID 126212472
(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-chloro-5-ethoxy-4-methoxyphenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile
CID 126093600

Frequently Asked Questions

What is the IUPAC name of (6R)-6-tert-butyl-2-[(2,4,5-trimethoxyphenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile?
The IUPAC name of (6R)-6-tert-butyl-2-[(2,4,5-trimethoxyphenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile (CID 126093644) is (6R)-6-tert-butyl-2-[(2,4,5-trimethoxyphenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile.
What is the SMILES notation for (6R)-6-tert-butyl-2-[(2,4,5-trimethoxyphenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile?
The canonical SMILES for (6R)-6-tert-butyl-2-[(2,4,5-trimethoxyphenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile is COc1cc(OC)c(OC)cc1C=Nc1sc2c(c1C#N)CC[C@@H](C(C)(C)C)C2.
What is the InChIKey of (6R)-6-tert-butyl-2-[(2,4,5-trimethoxyphenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile?
The InChIKey is YECSWRUPLHMXTB-OAHLLOKOSA-N. The full InChI is InChI=1S/C23H28N2O3S/c1-23(2,3)15-7-8-16-17(12-24)22(29-21(16)10-15)25-13-14-9-19(27-5)20(28-6)11-18(14)26-4/h9,11,13,15H,7-8,10H2,1-6H3/t15-/m1/s1.
What are the key properties of (6R)-6-tert-butyl-2-[(2,4,5-trimethoxyphenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile?
(6R)-6-tert-butyl-2-[(2,4,5-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 (6R)-6-tert-butyl-2-[(2,4,5-trimethoxyphenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile is sourced from PubChem (CID 126093644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).