4-(5-ethylthiophen-2-yl)-6-[2-fluoro-4-(4,4,4-trifluorobutoxy)phenyl]-3-(5-oxo-1H-tetrazol-4-yl)-1H-pyridin-2-one

C22H19F4N5O3S — CID 137179230

IUPAC4-(5-ethylthiophen-2-yl)-6-[2-fluoro-4-(4,4,4-trifluorobutoxy)phenyl]-3-(5-oxo-1H-tetrazol-4-yl)-1H-pyridin-2-one
SMILESCCc1ccc(-c2cc(-c3ccc(OCCCC(F)(F)F)cc3F)[nH]c(=O)c2-n2nn[nH]c2=O)s1
InChIInChI=1S/C22H19F4N5O3S/c1-2-13-5-7-18(35-13)15-11-17(27-20(32)19(15)31-21(33)28-29-30-31)14-6-4-12(10-16(14)23)34-9-3-8-22(24,25)26/h4-7,10-11H,2-3,8-9H2,1H3,(H,27,32)(H,28,30,33)
InChIKeyXPWCYPXZPUUTEA-UHFFFAOYSA-N
MW509.49 g/mol
LogP4.46
Rot. Bonds8

About 4-(5-ethylthiophen-2-yl)-6-[2-fluoro-4-(4,4,4-trifluorobutoxy)phenyl]-3-(5-oxo-1H-tetrazol-4-yl)-1H-pyridin-2-one

4-(5-ethylthiophen-2-yl)-6-[2-fluoro-4-(4,4,4-trifluorobutoxy)phenyl]-3-(5-oxo-1H-tetrazol-4-yl)-1H-pyridin-2-one (PubChem CID 137179230) has the molecular formula C22H19F4N5O3S and a molecular weight of 509.49 g/mol. Its IUPAC name is 4-(5-ethylthiophen-2-yl)-6-[2-fluoro-4-(4,4,4-trifluorobutoxy)phenyl]-3-(5-oxo-1H-tetrazol-4-yl)-1H-pyridin-2-one.

Molecular Properties

Compound Name4-(5-ethylthiophen-2-yl)-6-[2-fluoro-4-(4,4,4-trifluorobutoxy)phenyl]-3-(5-oxo-1H-tetrazol-4-yl)-1H-pyridin-2-one
PubChem CID137179230
Molecular FormulaC22H19F4N5O3S
Molecular Weight509.49 g/mol
Exact Mass509.11
IUPAC Name4-(5-ethylthiophen-2-yl)-6-[2-fluoro-4-(4,4,4-trifluorobutoxy)phenyl]-3-(5-oxo-1H-tetrazol-4-yl)-1H-pyridin-2-one
SMILESCCc1ccc(-c2cc(-c3ccc(OCCCC(F)(F)F)cc3F)[nH]c(=O)c2-n2nn[nH]c2=O)s1
InChIInChI=1S/C22H19F4N5O3S/c1-2-13-5-7-18(35-13)15-11-17(27-20(32)19(15)31-21(33)28-29-30-31)14-6-4-12(10-16(14)23)34-9-3-8-22(24,25)26/h4-7,10-11H,2-3,8-9H2,1H3,(H,27,32)(H,28,30,33)
InChIKeyXPWCYPXZPUUTEA-UHFFFAOYSA-N
XLogP4.46
TPSA105.66 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.49
LogP ≤ 54.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(5-ethylthiophen-2-yl)-6-[2-fluoro-4-(4,4,4-trifluorobutoxy)phenyl]-3-(5-oxo-1H-tetrazol-4-yl)-1H-pyridin-2-one?
The IUPAC name of 4-(5-ethylthiophen-2-yl)-6-[2-fluoro-4-(4,4,4-trifluorobutoxy)phenyl]-3-(5-oxo-1H-tetrazol-4-yl)-1H-pyridin-2-one (CID 137179230) is 4-(5-ethylthiophen-2-yl)-6-[2-fluoro-4-(4,4,4-trifluorobutoxy)phenyl]-3-(5-oxo-1H-tetrazol-4-yl)-1H-pyridin-2-one.
What is the SMILES notation for 4-(5-ethylthiophen-2-yl)-6-[2-fluoro-4-(4,4,4-trifluorobutoxy)phenyl]-3-(5-oxo-1H-tetrazol-4-yl)-1H-pyridin-2-one?
The canonical SMILES for 4-(5-ethylthiophen-2-yl)-6-[2-fluoro-4-(4,4,4-trifluorobutoxy)phenyl]-3-(5-oxo-1H-tetrazol-4-yl)-1H-pyridin-2-one is CCc1ccc(-c2cc(-c3ccc(OCCCC(F)(F)F)cc3F)[nH]c(=O)c2-n2nn[nH]c2=O)s1.
What is the InChIKey of 4-(5-ethylthiophen-2-yl)-6-[2-fluoro-4-(4,4,4-trifluorobutoxy)phenyl]-3-(5-oxo-1H-tetrazol-4-yl)-1H-pyridin-2-one?
The InChIKey is XPWCYPXZPUUTEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19F4N5O3S/c1-2-13-5-7-18(35-13)15-11-17(27-20(32)19(15)31-21(33)28-29-30-31)14-6-4-12(10-16(14)23)34-9-3-8-22(24,25)26/h4-7,10-11H,2-3,8-9H2,1H3,(H,27,32)(H,28,30,33).
What are the key properties of 4-(5-ethylthiophen-2-yl)-6-[2-fluoro-4-(4,4,4-trifluorobutoxy)phenyl]-3-(5-oxo-1H-tetrazol-4-yl)-1H-pyridin-2-one?
4-(5-ethylthiophen-2-yl)-6-[2-fluoro-4-(4,4,4-trifluorobutoxy)phenyl]-3-(5-oxo-1H-tetrazol-4-yl)-1H-pyridin-2-one has a molecular weight of 509.49 g/mol, XLogP of 4.46, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-ethylthiophen-2-yl)-6-[2-fluoro-4-(4,4,4-trifluorobutoxy)phenyl]-3-(5-oxo-1H-tetrazol-4-yl)-1H-pyridin-2-one is sourced from PubChem (CID 137179230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).