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

C27H29N5OS — CID 137179194

IUPAC4-(5-ethylthiophen-2-yl)-6-[4-(4-propylcyclohexen-1-yl)phenyl]-3-(2H-tetrazol-5-yl)-1H-pyridin-2-one
SMILESCCCC1CC=C(c2ccc(-c3cc(-c4ccc(CC)s4)c(-c4nn[nH]n4)c(=O)[nH]3)cc2)CC1
InChIInChI=1S/C27H29N5OS/c1-3-5-17-6-8-18(9-7-17)19-10-12-20(13-11-19)23-16-22(24-15-14-21(4-2)34-24)25(27(33)28-23)26-29-31-32-30-26/h8,10-17H,3-7,9H2,1-2H3,(H,28,33)(H,29,30,31,32)
InChIKeyPXYLETZFVZODFT-UHFFFAOYSA-N
MW471.63 g/mol
LogP6.50
Rot. Bonds7

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

4-(5-ethylthiophen-2-yl)-6-[4-(4-propylcyclohexen-1-yl)phenyl]-3-(2H-tetrazol-5-yl)-1H-pyridin-2-one (PubChem CID 137179194) has the molecular formula C27H29N5OS and a molecular weight of 471.63 g/mol. Its IUPAC name is 4-(5-ethylthiophen-2-yl)-6-[4-(4-propylcyclohexen-1-yl)phenyl]-3-(2H-tetrazol-5-yl)-1H-pyridin-2-one.

Molecular Properties

Compound Name4-(5-ethylthiophen-2-yl)-6-[4-(4-propylcyclohexen-1-yl)phenyl]-3-(2H-tetrazol-5-yl)-1H-pyridin-2-one
PubChem CID137179194
Molecular FormulaC27H29N5OS
Molecular Weight471.63 g/mol
Exact Mass471.21
IUPAC Name4-(5-ethylthiophen-2-yl)-6-[4-(4-propylcyclohexen-1-yl)phenyl]-3-(2H-tetrazol-5-yl)-1H-pyridin-2-one
SMILESCCCC1CC=C(c2ccc(-c3cc(-c4ccc(CC)s4)c(-c4nn[nH]n4)c(=O)[nH]3)cc2)CC1
InChIInChI=1S/C27H29N5OS/c1-3-5-17-6-8-18(9-7-17)19-10-12-20(13-11-19)23-16-22(24-15-14-21(4-2)34-24)25(27(33)28-23)26-29-31-32-30-26/h8,10-17H,3-7,9H2,1-2H3,(H,28,33)(H,29,30,31,32)
InChIKeyPXYLETZFVZODFT-UHFFFAOYSA-N
XLogP6.50
TPSA87.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.63
LogP ≤ 56.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(5-ethylthiophen-2-yl)-6-[4-(4-propylcyclohexen-1-yl)phenyl]-3-(2H-tetrazol-5-yl)-1H-pyridin-2-one?
The IUPAC name of 4-(5-ethylthiophen-2-yl)-6-[4-(4-propylcyclohexen-1-yl)phenyl]-3-(2H-tetrazol-5-yl)-1H-pyridin-2-one (CID 137179194) is 4-(5-ethylthiophen-2-yl)-6-[4-(4-propylcyclohexen-1-yl)phenyl]-3-(2H-tetrazol-5-yl)-1H-pyridin-2-one.
What is the SMILES notation for 4-(5-ethylthiophen-2-yl)-6-[4-(4-propylcyclohexen-1-yl)phenyl]-3-(2H-tetrazol-5-yl)-1H-pyridin-2-one?
The canonical SMILES for 4-(5-ethylthiophen-2-yl)-6-[4-(4-propylcyclohexen-1-yl)phenyl]-3-(2H-tetrazol-5-yl)-1H-pyridin-2-one is CCCC1CC=C(c2ccc(-c3cc(-c4ccc(CC)s4)c(-c4nn[nH]n4)c(=O)[nH]3)cc2)CC1.
What is the InChIKey of 4-(5-ethylthiophen-2-yl)-6-[4-(4-propylcyclohexen-1-yl)phenyl]-3-(2H-tetrazol-5-yl)-1H-pyridin-2-one?
The InChIKey is PXYLETZFVZODFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N5OS/c1-3-5-17-6-8-18(9-7-17)19-10-12-20(13-11-19)23-16-22(24-15-14-21(4-2)34-24)25(27(33)28-23)26-29-31-32-30-26/h8,10-17H,3-7,9H2,1-2H3,(H,28,33)(H,29,30,31,32).
What are the key properties of 4-(5-ethylthiophen-2-yl)-6-[4-(4-propylcyclohexen-1-yl)phenyl]-3-(2H-tetrazol-5-yl)-1H-pyridin-2-one?
4-(5-ethylthiophen-2-yl)-6-[4-(4-propylcyclohexen-1-yl)phenyl]-3-(2H-tetrazol-5-yl)-1H-pyridin-2-one has a molecular weight of 471.63 g/mol, XLogP of 6.50, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-ethylthiophen-2-yl)-6-[4-(4-propylcyclohexen-1-yl)phenyl]-3-(2H-tetrazol-5-yl)-1H-pyridin-2-one is sourced from PubChem (CID 137179194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).