2-[[4-methoxy-3-(morpholin-4-ylmethyl)phenyl]methylideneamino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile

C23H27N3O2S — CID 3575644

IUPAC2-[[4-methoxy-3-(morpholin-4-ylmethyl)phenyl]methylideneamino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile
SMILESCOc1ccc(C=Nc2sc3c(c2C#N)CCC(C)C3)cc1CN1CCOCC1
InChIInChI=1S/C23H27N3O2S/c1-16-3-5-19-20(13-24)23(29-22(19)11-16)25-14-17-4-6-21(27-2)18(12-17)15-26-7-9-28-10-8-26/h4,6,12,14,16H,3,5,7-11,15H2,1-2H3
InChIKeyOBYPOFIQWLVKGF-UHFFFAOYSA-N
MW409.56 g/mol
LogP4.34
Rot. Bonds5

About 2-[[4-methoxy-3-(morpholin-4-ylmethyl)phenyl]methylideneamino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile

2-[[4-methoxy-3-(morpholin-4-ylmethyl)phenyl]methylideneamino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile (PubChem CID 3575644) has the molecular formula C23H27N3O2S and a molecular weight of 409.56 g/mol. Its IUPAC name is 2-[[4-methoxy-3-(morpholin-4-ylmethyl)phenyl]methylideneamino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile.

Molecular Properties

Compound Name2-[[4-methoxy-3-(morpholin-4-ylmethyl)phenyl]methylideneamino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile
PubChem CID3575644
Molecular FormulaC23H27N3O2S
Molecular Weight409.56 g/mol
Exact Mass409.18
IUPAC Name2-[[4-methoxy-3-(morpholin-4-ylmethyl)phenyl]methylideneamino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile
SMILESCOc1ccc(C=Nc2sc3c(c2C#N)CCC(C)C3)cc1CN1CCOCC1
InChIInChI=1S/C23H27N3O2S/c1-16-3-5-19-20(13-24)23(29-22(19)11-16)25-14-17-4-6-21(27-2)18(12-17)15-26-7-9-28-10-8-26/h4,6,12,14,16H,3,5,7-11,15H2,1-2H3
InChIKeyOBYPOFIQWLVKGF-UHFFFAOYSA-N
XLogP4.34
TPSA57.85 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.56
LogP ≤ 54.34
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-[(3-methoxy-4-methylphenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile
CID 126098716
(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-[[4-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile
CID 126095255
(6S)-6-tert-butyl-2-[[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile
CID 126092666
2,4,6-trichloro-N-[[4-methoxy-3-(morpholin-4-ylmethyl)phenyl]methylideneamino]aniline
CID 3791654
(6R)-6-tert-butyl-2-[[3-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile
CID 126098510
(6S)-6-tert-butyl-2-[(3-ethoxy-4-propan-2-yloxyphenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile
CID 126095173
6-benzyl-2-[(E)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carbonitrile
CID 135446574
4-[(5-chloro-2-methoxyphenyl)methyl]morpholine chloride
CID 53351457
4-[(5-chloro-2-methoxyphenyl)methyl]morpholine;hydrochloride
CID 16682270
4-methoxy-3-[(4-morpholin-4-ylpiperidin-1-yl)methyl]benzaldehyde
CID 163990901

Frequently Asked Questions

What is the IUPAC name of 2-[[4-methoxy-3-(morpholin-4-ylmethyl)phenyl]methylideneamino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile?
The IUPAC name of 2-[[4-methoxy-3-(morpholin-4-ylmethyl)phenyl]methylideneamino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile (CID 3575644) is 2-[[4-methoxy-3-(morpholin-4-ylmethyl)phenyl]methylideneamino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile.
What is the SMILES notation for 2-[[4-methoxy-3-(morpholin-4-ylmethyl)phenyl]methylideneamino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile?
The canonical SMILES for 2-[[4-methoxy-3-(morpholin-4-ylmethyl)phenyl]methylideneamino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile is COc1ccc(C=Nc2sc3c(c2C#N)CCC(C)C3)cc1CN1CCOCC1.
What is the InChIKey of 2-[[4-methoxy-3-(morpholin-4-ylmethyl)phenyl]methylideneamino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile?
The InChIKey is OBYPOFIQWLVKGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N3O2S/c1-16-3-5-19-20(13-24)23(29-22(19)11-16)25-14-17-4-6-21(27-2)18(12-17)15-26-7-9-28-10-8-26/h4,6,12,14,16H,3,5,7-11,15H2,1-2H3.
What are the key properties of 2-[[4-methoxy-3-(morpholin-4-ylmethyl)phenyl]methylideneamino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile?
2-[[4-methoxy-3-(morpholin-4-ylmethyl)phenyl]methylideneamino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile has a molecular weight of 409.56 g/mol, XLogP of 4.34, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-methoxy-3-(morpholin-4-ylmethyl)phenyl]methylideneamino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile is sourced from PubChem (CID 3575644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).