6-[4-(4-tert-butylcyclohexen-1-yl)phenyl]-4-(5-ethylthiophen-2-yl)-3-(2H-tetrazol-5-yl)-1H-pyridin-2-one

C28H31N5OS — CID 137179242

IUPAC6-[4-(4-tert-butylcyclohexen-1-yl)phenyl]-4-(5-ethylthiophen-2-yl)-3-(2H-tetrazol-5-yl)-1H-pyridin-2-one
SMILESCCc1ccc(-c2cc(-c3ccc(C4=CCC(C(C)(C)C)CC4)cc3)[nH]c(=O)c2-c2nn[nH]n2)s1
InChIInChI=1S/C28H31N5OS/c1-5-21-14-15-24(35-21)22-16-23(29-27(34)25(22)26-30-32-33-31-26)19-8-6-17(7-9-19)18-10-12-20(13-11-18)28(2,3)4/h6-10,14-16,20H,5,11-13H2,1-4H3,(H,29,34)(H,30,31,32,33)
InChIKeyOBSJHVKINXZQQO-UHFFFAOYSA-N
MW485.66 g/mol
LogP6.74
Rot. Bonds5

About 6-[4-(4-tert-butylcyclohexen-1-yl)phenyl]-4-(5-ethylthiophen-2-yl)-3-(2H-tetrazol-5-yl)-1H-pyridin-2-one

6-[4-(4-tert-butylcyclohexen-1-yl)phenyl]-4-(5-ethylthiophen-2-yl)-3-(2H-tetrazol-5-yl)-1H-pyridin-2-one (PubChem CID 137179242) has the molecular formula C28H31N5OS and a molecular weight of 485.66 g/mol. Its IUPAC name is 6-[4-(4-tert-butylcyclohexen-1-yl)phenyl]-4-(5-ethylthiophen-2-yl)-3-(2H-tetrazol-5-yl)-1H-pyridin-2-one.

Molecular Properties

Compound Name6-[4-(4-tert-butylcyclohexen-1-yl)phenyl]-4-(5-ethylthiophen-2-yl)-3-(2H-tetrazol-5-yl)-1H-pyridin-2-one
PubChem CID137179242
Molecular FormulaC28H31N5OS
Molecular Weight485.66 g/mol
Exact Mass485.22
IUPAC Name6-[4-(4-tert-butylcyclohexen-1-yl)phenyl]-4-(5-ethylthiophen-2-yl)-3-(2H-tetrazol-5-yl)-1H-pyridin-2-one
SMILESCCc1ccc(-c2cc(-c3ccc(C4=CCC(C(C)(C)C)CC4)cc3)[nH]c(=O)c2-c2nn[nH]n2)s1
InChIInChI=1S/C28H31N5OS/c1-5-21-14-15-24(35-21)22-16-23(29-27(34)25(22)26-30-32-33-31-26)19-8-6-17(7-9-19)18-10-12-20(13-11-18)28(2,3)4/h6-10,14-16,20H,5,11-13H2,1-4H3,(H,29,34)(H,30,31,32,33)
InChIKeyOBSJHVKINXZQQO-UHFFFAOYSA-N
XLogP6.74
TPSA87.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.66
LogP ≤ 56.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

6-[4-(4,4-dimethylcyclohexyl)phenyl]-4-(4-methylphenyl)-3-(2H-tetrazol-5-yl)-1H-pyridin-2-one
CID 137179205
2,2-dimethyl-3-[5-(4-propan-2-ylphenyl)tetrazol-2-yl]-N-(thiophen-3-ylmethyl)propanamide
CID 59738293
(2S)-2-(4-bromophenyl)-4-(5-ethylthiophen-2-yl)-2-methyl-5-(2H-tetrazol-5-yl)-1,3-dihydropyridin-6-one
CID 124194814
6-(3-phenylsulfanylphenyl)-3-(2H-tetrazol-5-yl)-1H-pyridin-2-one
CID 135409519
6-(2-butylsulfanylphenyl)-3-(2H-tetrazol-5-yl)-1H-pyridin-2-one
CID 135966589
6-(1-benzothiophen-3-yl)-3-(2H-tetrazol-5-yl)-1H-pyridin-2-one
CID 136082956
6-phenyl-5-phenylsulfanyl-3-(2H-tetrazol-5-yl)-1H-pyridin-2-one
CID 136149684
6-(3-butylsulfanylphenyl)-3-(2H-tetrazol-5-yl)-1H-pyridin-2-one
CID 136171406
6-(3-methylthiophen-2-yl)-3-(2H-tetrazol-5-yl)-1H-pyridin-2-one
CID 136483436
6-(3-phenylthiophen-2-yl)-3-(2H-tetrazol-5-yl)-1H-pyridin-2-one
CID 136483445
6-(3-butylthiophen-2-yl)-3-(2H-tetrazol-5-yl)-1H-pyridin-2-one
CID 136483447
6-(2-butylthiophen-3-yl)-3-(2H-tetrazol-5-yl)-1H-pyridin-2-one
CID 136483503

Frequently Asked Questions

What is the IUPAC name of 6-[4-(4-tert-butylcyclohexen-1-yl)phenyl]-4-(5-ethylthiophen-2-yl)-3-(2H-tetrazol-5-yl)-1H-pyridin-2-one?
The IUPAC name of 6-[4-(4-tert-butylcyclohexen-1-yl)phenyl]-4-(5-ethylthiophen-2-yl)-3-(2H-tetrazol-5-yl)-1H-pyridin-2-one (CID 137179242) is 6-[4-(4-tert-butylcyclohexen-1-yl)phenyl]-4-(5-ethylthiophen-2-yl)-3-(2H-tetrazol-5-yl)-1H-pyridin-2-one.
What is the SMILES notation for 6-[4-(4-tert-butylcyclohexen-1-yl)phenyl]-4-(5-ethylthiophen-2-yl)-3-(2H-tetrazol-5-yl)-1H-pyridin-2-one?
The canonical SMILES for 6-[4-(4-tert-butylcyclohexen-1-yl)phenyl]-4-(5-ethylthiophen-2-yl)-3-(2H-tetrazol-5-yl)-1H-pyridin-2-one is CCc1ccc(-c2cc(-c3ccc(C4=CCC(C(C)(C)C)CC4)cc3)[nH]c(=O)c2-c2nn[nH]n2)s1.
What is the InChIKey of 6-[4-(4-tert-butylcyclohexen-1-yl)phenyl]-4-(5-ethylthiophen-2-yl)-3-(2H-tetrazol-5-yl)-1H-pyridin-2-one?
The InChIKey is OBSJHVKINXZQQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N5OS/c1-5-21-14-15-24(35-21)22-16-23(29-27(34)25(22)26-30-32-33-31-26)19-8-6-17(7-9-19)18-10-12-20(13-11-18)28(2,3)4/h6-10,14-16,20H,5,11-13H2,1-4H3,(H,29,34)(H,30,31,32,33).
What are the key properties of 6-[4-(4-tert-butylcyclohexen-1-yl)phenyl]-4-(5-ethylthiophen-2-yl)-3-(2H-tetrazol-5-yl)-1H-pyridin-2-one?
6-[4-(4-tert-butylcyclohexen-1-yl)phenyl]-4-(5-ethylthiophen-2-yl)-3-(2H-tetrazol-5-yl)-1H-pyridin-2-one has a molecular weight of 485.66 g/mol, XLogP of 6.74, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-(4-tert-butylcyclohexen-1-yl)phenyl]-4-(5-ethylthiophen-2-yl)-3-(2H-tetrazol-5-yl)-1H-pyridin-2-one is sourced from PubChem (CID 137179242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).