2-[2-[[(6R)-6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]iminomethyl]-6-methoxyphenoxy]acetic acid

C23H26N2O4S — CID 126218857

IUPAC2-[2-[[(6R)-6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]iminomethyl]-6-methoxyphenoxy]acetic acid
SMILESCOc1cccc(C=Nc2sc3c(c2C#N)CC[C@@H](C(C)(C)C)C3)c1OCC(=O)O
InChIInChI=1S/C23H26N2O4S/c1-23(2,3)15-8-9-16-17(11-24)22(30-19(16)10-15)25-12-14-6-5-7-18(28-4)21(14)29-13-20(26)27/h5-7,12,15H,8-10,13H2,1-4H3,(H,26,27)/t15-/m1/s1
InChIKeyRHFUFTRHQLHPKO-OAHLLOKOSA-N
MW426.54 g/mol
LogP4.99
Rot. Bonds6

About 2-[2-[[(6R)-6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]iminomethyl]-6-methoxyphenoxy]acetic acid

2-[2-[[(6R)-6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]iminomethyl]-6-methoxyphenoxy]acetic acid (PubChem CID 126218857) has the molecular formula C23H26N2O4S and a molecular weight of 426.54 g/mol. Its IUPAC name is 2-[2-[[(6R)-6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]iminomethyl]-6-methoxyphenoxy]acetic acid.

Molecular Properties

Compound Name2-[2-[[(6R)-6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]iminomethyl]-6-methoxyphenoxy]acetic acid
PubChem CID126218857
Molecular FormulaC23H26N2O4S
Molecular Weight426.54 g/mol
Exact Mass426.16
IUPAC Name2-[2-[[(6R)-6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]iminomethyl]-6-methoxyphenoxy]acetic acid
SMILESCOc1cccc(C=Nc2sc3c(c2C#N)CC[C@@H](C(C)(C)C)C3)c1OCC(=O)O
InChIInChI=1S/C23H26N2O4S/c1-23(2,3)15-8-9-16-17(11-24)22(30-19(16)10-15)25-12-14-6-5-7-18(28-4)21(14)29-13-20(26)27/h5-7,12,15H,8-10,13H2,1-4H3,(H,26,27)/t15-/m1/s1
InChIKeyRHFUFTRHQLHPKO-OAHLLOKOSA-N
XLogP4.99
TPSA91.91 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.54
LogP ≤ 54.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-[2-[[(6R)-6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]iminomethyl]-6-methoxyphenoxy]acetic acid with MolForge

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Related Compounds

2-[2-[[(6S)-6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]iminomethyl]-6-ethoxyphenoxy]acetic acid
CID 126217439
(6S)-6-tert-butyl-2-[(2,3,4-trimethoxyphenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile
CID 126094221
2-[4-[[(6S)-6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]iminomethyl]-2-ethoxyphenoxy]acetic acid
CID 126215799
(6R)-6-tert-butyl-2-[(2,4,5-trimethoxyphenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile
CID 126093644
ethyl 2-[4-[[(6S)-6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]iminomethyl]-2-methoxyphenoxy]acetate
CID 126096460
(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
(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-methoxy-4-prop-2-ynoxyphenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile
CID 126095092
(6S)-6-tert-butyl-2-[(2,4,6-trimethoxyphenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile
CID 126094228
2-[4-[[(6R)-6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]iminomethyl]-2-ethoxyphenoxy]acetamide
CID 126214824
(6R)-6-tert-butyl-2-[(3-methoxy-4-methylphenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile
CID 126098716

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[(6R)-6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]iminomethyl]-6-methoxyphenoxy]acetic acid?
The IUPAC name of 2-[2-[[(6R)-6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]iminomethyl]-6-methoxyphenoxy]acetic acid (CID 126218857) is 2-[2-[[(6R)-6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]iminomethyl]-6-methoxyphenoxy]acetic acid.
What is the SMILES notation for 2-[2-[[(6R)-6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]iminomethyl]-6-methoxyphenoxy]acetic acid?
The canonical SMILES for 2-[2-[[(6R)-6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]iminomethyl]-6-methoxyphenoxy]acetic acid is COc1cccc(C=Nc2sc3c(c2C#N)CC[C@@H](C(C)(C)C)C3)c1OCC(=O)O.
What is the InChIKey of 2-[2-[[(6R)-6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]iminomethyl]-6-methoxyphenoxy]acetic acid?
The InChIKey is RHFUFTRHQLHPKO-OAHLLOKOSA-N. The full InChI is InChI=1S/C23H26N2O4S/c1-23(2,3)15-8-9-16-17(11-24)22(30-19(16)10-15)25-12-14-6-5-7-18(28-4)21(14)29-13-20(26)27/h5-7,12,15H,8-10,13H2,1-4H3,(H,26,27)/t15-/m1/s1.
What are the key properties of 2-[2-[[(6R)-6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]iminomethyl]-6-methoxyphenoxy]acetic acid?
2-[2-[[(6R)-6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]iminomethyl]-6-methoxyphenoxy]acetic acid has a molecular weight of 426.54 g/mol, XLogP of 4.99, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[(6R)-6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]iminomethyl]-6-methoxyphenoxy]acetic acid is sourced from PubChem (CID 126218857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).