6-[4-(4,4-dimethylcyclohexen-1-yl)phenyl]-4-(5-ethylthiophen-2-yl)-3-(1H-1,2,4-triazol-5-yl)-1H-pyridin-2-one

C27H28N4OS — CID 137226683

IUPAC6-[4-(4,4-dimethylcyclohexen-1-yl)phenyl]-4-(5-ethylthiophen-2-yl)-3-(1H-1,2,4-triazol-5-yl)-1H-pyridin-2-one
SMILESCCc1ccc(-c2cc(-c3ccc(C4=CCC(C)(C)CC4)cc3)[nH]c(=O)c2-c2ncn[nH]2)s1
InChIInChI=1S/C27H28N4OS/c1-4-20-9-10-23(33-20)21-15-22(30-26(32)24(21)25-28-16-29-31-25)19-7-5-17(6-8-19)18-11-13-27(2,3)14-12-18/h5-11,15-16H,4,12-14H2,1-3H3,(H,30,32)(H,28,29,31)
InChIKeyDSUADJGIKDQKCV-UHFFFAOYSA-N
MW456.62 g/mol
LogP6.71
Rot. Bonds5

About 6-[4-(4,4-dimethylcyclohexen-1-yl)phenyl]-4-(5-ethylthiophen-2-yl)-3-(1H-1,2,4-triazol-5-yl)-1H-pyridin-2-one

6-[4-(4,4-dimethylcyclohexen-1-yl)phenyl]-4-(5-ethylthiophen-2-yl)-3-(1H-1,2,4-triazol-5-yl)-1H-pyridin-2-one (PubChem CID 137226683) has the molecular formula C27H28N4OS and a molecular weight of 456.62 g/mol. Its IUPAC name is 6-[4-(4,4-dimethylcyclohexen-1-yl)phenyl]-4-(5-ethylthiophen-2-yl)-3-(1H-1,2,4-triazol-5-yl)-1H-pyridin-2-one.

Molecular Properties

Compound Name6-[4-(4,4-dimethylcyclohexen-1-yl)phenyl]-4-(5-ethylthiophen-2-yl)-3-(1H-1,2,4-triazol-5-yl)-1H-pyridin-2-one
PubChem CID137226683
Molecular FormulaC27H28N4OS
Molecular Weight456.62 g/mol
Exact Mass456.20
IUPAC Name6-[4-(4,4-dimethylcyclohexen-1-yl)phenyl]-4-(5-ethylthiophen-2-yl)-3-(1H-1,2,4-triazol-5-yl)-1H-pyridin-2-one
SMILESCCc1ccc(-c2cc(-c3ccc(C4=CCC(C)(C)CC4)cc3)[nH]c(=O)c2-c2ncn[nH]2)s1
InChIInChI=1S/C27H28N4OS/c1-4-20-9-10-23(33-20)21-15-22(30-26(32)24(21)25-28-16-29-31-25)19-7-5-17(6-8-19)18-11-13-27(2,3)14-12-18/h5-11,15-16H,4,12-14H2,1-3H3,(H,30,32)(H,28,29,31)
InChIKeyDSUADJGIKDQKCV-UHFFFAOYSA-N
XLogP6.71
TPSA74.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.62
LogP ≤ 56.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 6-[4-(4,4-dimethylcyclohexen-1-yl)phenyl]-4-(5-ethylthiophen-2-yl)-3-(1H-1,2,4-triazol-5-yl)-1H-pyridin-2-one with MolForge

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Related Compounds

CID 88984126
CID 88984126
CID 130444504
CID 130444504
CID 130444563
CID 130444563
CID 137226638
CID 137226638
CID 137226649
CID 137226649
CID 137226653
CID 137226653
CID 137226656
CID 137226656
CID 137226668
CID 137226668
CID 137226680
CID 137226680
CID 137226685
CID 137226685
CID 137226688
CID 137226688
CID 137226690
CID 137226690

Frequently Asked Questions

What is the IUPAC name of 6-[4-(4,4-dimethylcyclohexen-1-yl)phenyl]-4-(5-ethylthiophen-2-yl)-3-(1H-1,2,4-triazol-5-yl)-1H-pyridin-2-one?
The IUPAC name of 6-[4-(4,4-dimethylcyclohexen-1-yl)phenyl]-4-(5-ethylthiophen-2-yl)-3-(1H-1,2,4-triazol-5-yl)-1H-pyridin-2-one (CID 137226683) is 6-[4-(4,4-dimethylcyclohexen-1-yl)phenyl]-4-(5-ethylthiophen-2-yl)-3-(1H-1,2,4-triazol-5-yl)-1H-pyridin-2-one.
What is the SMILES notation for 6-[4-(4,4-dimethylcyclohexen-1-yl)phenyl]-4-(5-ethylthiophen-2-yl)-3-(1H-1,2,4-triazol-5-yl)-1H-pyridin-2-one?
The canonical SMILES for 6-[4-(4,4-dimethylcyclohexen-1-yl)phenyl]-4-(5-ethylthiophen-2-yl)-3-(1H-1,2,4-triazol-5-yl)-1H-pyridin-2-one is CCc1ccc(-c2cc(-c3ccc(C4=CCC(C)(C)CC4)cc3)[nH]c(=O)c2-c2ncn[nH]2)s1.
What is the InChIKey of 6-[4-(4,4-dimethylcyclohexen-1-yl)phenyl]-4-(5-ethylthiophen-2-yl)-3-(1H-1,2,4-triazol-5-yl)-1H-pyridin-2-one?
The InChIKey is DSUADJGIKDQKCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N4OS/c1-4-20-9-10-23(33-20)21-15-22(30-26(32)24(21)25-28-16-29-31-25)19-7-5-17(6-8-19)18-11-13-27(2,3)14-12-18/h5-11,15-16H,4,12-14H2,1-3H3,(H,30,32)(H,28,29,31).
What are the key properties of 6-[4-(4,4-dimethylcyclohexen-1-yl)phenyl]-4-(5-ethylthiophen-2-yl)-3-(1H-1,2,4-triazol-5-yl)-1H-pyridin-2-one?
6-[4-(4,4-dimethylcyclohexen-1-yl)phenyl]-4-(5-ethylthiophen-2-yl)-3-(1H-1,2,4-triazol-5-yl)-1H-pyridin-2-one has a molecular weight of 456.62 g/mol, XLogP of 6.71, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-(4,4-dimethylcyclohexen-1-yl)phenyl]-4-(5-ethylthiophen-2-yl)-3-(1H-1,2,4-triazol-5-yl)-1H-pyridin-2-one is sourced from PubChem (CID 137226683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).