(2E,4E,6E,8E)-N-(3-cyanophenyl)-3,7-dimethyl-9-(4,4,6-trimethyl-2,3-dihydrothiopyran-5-yl)nona-2,4,6,8-tetraenamide

C26H30N2OS — CID 143964023

IUPAC(2E,4E,6E,8E)-N-(3-cyanophenyl)-3,7-dimethyl-9-(4,4,6-trimethyl-2,3-dihydrothiopyran-5-yl)nona-2,4,6,8-tetraenamide
SMILESCC1=C(/C=C/C(C)=C/C=C/C(C)=C/C(=O)Nc2cccc(C#N)c2)C(C)(C)CCS1
InChIInChI=1S/C26H30N2OS/c1-19(12-13-24-21(3)30-15-14-26(24,4)5)8-6-9-20(2)16-25(29)28-23-11-7-10-22(17-23)18-27/h6-13,16-17H,14-15H2,1-5H3,(H,28,29)/b9-6+,13-12+,19-8+,20-16+
InChIKeySRAUBLIZBPSCSV-AEJJRYNXSA-N
MW418.61 g/mol
LogP6.94
Rot. Bonds6

About (2E,4E,6E,8E)-N-(3-cyanophenyl)-3,7-dimethyl-9-(4,4,6-trimethyl-2,3-dihydrothiopyran-5-yl)nona-2,4,6,8-tetraenamide

(2E,4E,6E,8E)-N-(3-cyanophenyl)-3,7-dimethyl-9-(4,4,6-trimethyl-2,3-dihydrothiopyran-5-yl)nona-2,4,6,8-tetraenamide (PubChem CID 143964023) has the molecular formula C26H30N2OS and a molecular weight of 418.61 g/mol. Its IUPAC name is (2E,4E,6E,8E)-N-(3-cyanophenyl)-3,7-dimethyl-9-(4,4,6-trimethyl-2,3-dihydrothiopyran-5-yl)nona-2,4,6,8-tetraenamide.

Molecular Properties

Compound Name(2E,4E,6E,8E)-N-(3-cyanophenyl)-3,7-dimethyl-9-(4,4,6-trimethyl-2,3-dihydrothiopyran-5-yl)nona-2,4,6,8-tetraenamide
PubChem CID143964023
Molecular FormulaC26H30N2OS
Molecular Weight418.61 g/mol
Exact Mass418.21
IUPAC Name(2E,4E,6E,8E)-N-(3-cyanophenyl)-3,7-dimethyl-9-(4,4,6-trimethyl-2,3-dihydrothiopyran-5-yl)nona-2,4,6,8-tetraenamide
SMILESCC1=C(/C=C/C(C)=C/C=C/C(C)=C/C(=O)Nc2cccc(C#N)c2)C(C)(C)CCS1
InChIInChI=1S/C26H30N2OS/c1-19(12-13-24-21(3)30-15-14-26(24,4)5)8-6-9-20(2)16-25(29)28-23-11-7-10-22(17-23)18-27/h6-13,16-17H,14-15H2,1-5H3,(H,28,29)/b9-6+,13-12+,19-8+,20-16+
InChIKeySRAUBLIZBPSCSV-AEJJRYNXSA-N
XLogP6.94
TPSA52.89 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.61
LogP ≤ 56.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

(2E,4E,6E,8E)-N-(3-cyanophenyl)-9-(3-imidazol-1-yl-2,6,6-trimethylcyclohexen-1-yl)-3,7-dimethylnona-2,4,6,8-tetraenamide
CID 45137366
(2E,4E,6E,8E)-N-(1,3-benzodioxol-5-yl)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenamide
CID 56662985
N-(3-chloro-4-hydroxyphenyl)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenamide
CID 85435595
(2E,4E,6E,8E)-N-(4-cyanophenyl)-9-[3-(imidazol-1-ylmethyl)-2,6,6-trimethylcyclohexen-1-yl]-3,7-dimethylnona-2,4,6,8-tetraenamide
CID 143964068
(2E,4E,6E,8E)-N-(4-methoxyphenyl)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenamide
CID 6385696
ethane;(2E,4E,6E,8E)-9-(3-imidazol-1-yl-2,6,6-trimethylcyclohexen-1-yl)-3,7-dimethyl-N-phenylnona-2,4,6,8-tetraenamide
CID 123992239
N-(3-cyanophenyl)but-2-enamide
CID 72539251
N-(2-methoxyphenyl)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenamide
CID 87746461
[5-[[(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoyl]amino]-2-methoxyphenyl] butanoate
CID 87659509
N'-(4-fluorophenyl)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenehydrazide
CID 173046527
(E)-N-(3-cyanophenyl)-3-(2-methoxyphenyl)prop-2-enamide
CID 2707623
2-[2-[[(2E,4E,6E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoyl]amino]-5-hydroxyphenyl]butanoic acid
CID 173212510

Frequently Asked Questions

What is the IUPAC name of (2E,4E,6E,8E)-N-(3-cyanophenyl)-3,7-dimethyl-9-(4,4,6-trimethyl-2,3-dihydrothiopyran-5-yl)nona-2,4,6,8-tetraenamide?
The IUPAC name of (2E,4E,6E,8E)-N-(3-cyanophenyl)-3,7-dimethyl-9-(4,4,6-trimethyl-2,3-dihydrothiopyran-5-yl)nona-2,4,6,8-tetraenamide (CID 143964023) is (2E,4E,6E,8E)-N-(3-cyanophenyl)-3,7-dimethyl-9-(4,4,6-trimethyl-2,3-dihydrothiopyran-5-yl)nona-2,4,6,8-tetraenamide.
What is the SMILES notation for (2E,4E,6E,8E)-N-(3-cyanophenyl)-3,7-dimethyl-9-(4,4,6-trimethyl-2,3-dihydrothiopyran-5-yl)nona-2,4,6,8-tetraenamide?
The canonical SMILES for (2E,4E,6E,8E)-N-(3-cyanophenyl)-3,7-dimethyl-9-(4,4,6-trimethyl-2,3-dihydrothiopyran-5-yl)nona-2,4,6,8-tetraenamide is CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C(=O)Nc2cccc(C#N)c2)C(C)(C)CCS1.
What is the InChIKey of (2E,4E,6E,8E)-N-(3-cyanophenyl)-3,7-dimethyl-9-(4,4,6-trimethyl-2,3-dihydrothiopyran-5-yl)nona-2,4,6,8-tetraenamide?
The InChIKey is SRAUBLIZBPSCSV-AEJJRYNXSA-N. The full InChI is InChI=1S/C26H30N2OS/c1-19(12-13-24-21(3)30-15-14-26(24,4)5)8-6-9-20(2)16-25(29)28-23-11-7-10-22(17-23)18-27/h6-13,16-17H,14-15H2,1-5H3,(H,28,29)/b9-6+,13-12+,19-8+,20-16+.
What are the key properties of (2E,4E,6E,8E)-N-(3-cyanophenyl)-3,7-dimethyl-9-(4,4,6-trimethyl-2,3-dihydrothiopyran-5-yl)nona-2,4,6,8-tetraenamide?
(2E,4E,6E,8E)-N-(3-cyanophenyl)-3,7-dimethyl-9-(4,4,6-trimethyl-2,3-dihydrothiopyran-5-yl)nona-2,4,6,8-tetraenamide has a molecular weight of 418.61 g/mol, XLogP of 6.94, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4E,6E,8E)-N-(3-cyanophenyl)-3,7-dimethyl-9-(4,4,6-trimethyl-2,3-dihydrothiopyran-5-yl)nona-2,4,6,8-tetraenamide is sourced from PubChem (CID 143964023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).