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

C27H26N2OS — CID 126084868

IUPAC(6R)-6-tert-butyl-2-[(2-prop-2-ynoxynaphthalen-1-yl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile
SMILESC#CCOc1ccc2ccccc2c1C=Nc1sc2c(c1C#N)CC[C@@H](C(C)(C)C)C2
InChIInChI=1S/C27H26N2OS/c1-5-14-30-24-13-10-18-8-6-7-9-20(18)23(24)17-29-26-22(16-28)21-12-11-19(27(2,3)4)15-25(21)31-26/h1,6-10,13,17,19H,11-12,14-15H2,2-4H3/t19-/m1/s1
InChIKeyIKUXOSMKJDNQEU-LJQANCHMSA-N
MW426.59 g/mol
LogP6.69
Rot. Bonds4

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

(6R)-6-tert-butyl-2-[(2-prop-2-ynoxynaphthalen-1-yl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile (PubChem CID 126084868) has the molecular formula C27H26N2OS and a molecular weight of 426.59 g/mol. Its IUPAC name is (6R)-6-tert-butyl-2-[(2-prop-2-ynoxynaphthalen-1-yl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile.

Molecular Properties

Compound Name(6R)-6-tert-butyl-2-[(2-prop-2-ynoxynaphthalen-1-yl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile
PubChem CID126084868
Molecular FormulaC27H26N2OS
Molecular Weight426.59 g/mol
Exact Mass426.18
IUPAC Name(6R)-6-tert-butyl-2-[(2-prop-2-ynoxynaphthalen-1-yl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile
SMILESC#CCOc1ccc2ccccc2c1C=Nc1sc2c(c1C#N)CC[C@@H](C(C)(C)C)C2
InChIInChI=1S/C27H26N2OS/c1-5-14-30-24-13-10-18-8-6-7-9-20(18)23(24)17-29-26-22(16-28)21-12-11-19(27(2,3)4)15-25(21)31-26/h1,6-10,13,17,19H,11-12,14-15H2,2-4H3/t19-/m1/s1
InChIKeyIKUXOSMKJDNQEU-LJQANCHMSA-N
XLogP6.69
TPSA45.38 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.59
LogP ≤ 56.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(6R)-6-tert-butyl-2-[[2-(2-chloro-5-fluoropyrimidin-4-yl)oxynaphthalen-1-yl]methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile
CID 126205901
(6S)-6-tert-butyl-2-[(3-methoxy-4-prop-2-ynoxyphenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile
CID 126095092
(6R)-6-tert-butyl-2-[(3-chloro-5-ethoxy-4-prop-2-ynoxyphenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile
CID 126086846
(6R)-2-(benzylideneamino)-6-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile
CID 126083638
(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-[(4-ethoxyphenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile
CID 126094848
(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
(6S)-6-tert-butyl-2-[(3-methoxy-4-phenylmethoxyphenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile
CID 126097860
ethyl N-(6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanimidate
CID 3793439
(6S)-2-[[5-bromo-2-[(2-chlorophenyl)methoxy]phenyl]methylideneamino]-6-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile
CID 126201988
(6S)-6-tert-butyl-2-[(3-ethoxy-4-propan-2-yloxyphenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile
CID 126095173

Frequently Asked Questions

What is the IUPAC name of (6R)-6-tert-butyl-2-[(2-prop-2-ynoxynaphthalen-1-yl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile?
The IUPAC name of (6R)-6-tert-butyl-2-[(2-prop-2-ynoxynaphthalen-1-yl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile (CID 126084868) is (6R)-6-tert-butyl-2-[(2-prop-2-ynoxynaphthalen-1-yl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile.
What is the SMILES notation for (6R)-6-tert-butyl-2-[(2-prop-2-ynoxynaphthalen-1-yl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile?
The canonical SMILES for (6R)-6-tert-butyl-2-[(2-prop-2-ynoxynaphthalen-1-yl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile is C#CCOc1ccc2ccccc2c1C=Nc1sc2c(c1C#N)CC[C@@H](C(C)(C)C)C2.
What is the InChIKey of (6R)-6-tert-butyl-2-[(2-prop-2-ynoxynaphthalen-1-yl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile?
The InChIKey is IKUXOSMKJDNQEU-LJQANCHMSA-N. The full InChI is InChI=1S/C27H26N2OS/c1-5-14-30-24-13-10-18-8-6-7-9-20(18)23(24)17-29-26-22(16-28)21-12-11-19(27(2,3)4)15-25(21)31-26/h1,6-10,13,17,19H,11-12,14-15H2,2-4H3/t19-/m1/s1.
What are the key properties of (6R)-6-tert-butyl-2-[(2-prop-2-ynoxynaphthalen-1-yl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile?
(6R)-6-tert-butyl-2-[(2-prop-2-ynoxynaphthalen-1-yl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile has a molecular weight of 426.59 g/mol, XLogP of 6.69, 4 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-[(2-prop-2-ynoxynaphthalen-1-yl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile is sourced from PubChem (CID 126084868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).