6-ethyl-8-fluoro-5-(4-methoxyphenyl)sulfonyl-2-thiophen-3-yl-6H-phenanthridine

C26H22FNO3S2 — CID 22482332

IUPAC6-ethyl-8-fluoro-5-(4-methoxyphenyl)sulfonyl-2-thiophen-3-yl-6H-phenanthridine
SMILESCCC1c2cc(F)ccc2-c2cc(-c3ccsc3)ccc2N1S(=O)(=O)c1ccc(OC)cc1
InChIInChI=1S/C26H22FNO3S2/c1-3-25-24-15-19(27)5-10-22(24)23-14-17(18-12-13-32-16-18)4-11-26(23)28(25)33(29,30)21-8-6-20(31-2)7-9-21/h4-16,25H,3H2,1-2H3
InChIKeyVNVMCJJZFXETKN-UHFFFAOYSA-N
MW479.60 g/mol
LogP6.89
Rot. Bonds5

About 6-ethyl-8-fluoro-5-(4-methoxyphenyl)sulfonyl-2-thiophen-3-yl-6H-phenanthridine

6-ethyl-8-fluoro-5-(4-methoxyphenyl)sulfonyl-2-thiophen-3-yl-6H-phenanthridine (PubChem CID 22482332) has the molecular formula C26H22FNO3S2 and a molecular weight of 479.60 g/mol. Its IUPAC name is 6-ethyl-8-fluoro-5-(4-methoxyphenyl)sulfonyl-2-thiophen-3-yl-6H-phenanthridine.

Molecular Properties

Compound Name6-ethyl-8-fluoro-5-(4-methoxyphenyl)sulfonyl-2-thiophen-3-yl-6H-phenanthridine
PubChem CID22482332
Molecular FormulaC26H22FNO3S2
Molecular Weight479.60 g/mol
Exact Mass479.10
IUPAC Name6-ethyl-8-fluoro-5-(4-methoxyphenyl)sulfonyl-2-thiophen-3-yl-6H-phenanthridine
SMILESCCC1c2cc(F)ccc2-c2cc(-c3ccsc3)ccc2N1S(=O)(=O)c1ccc(OC)cc1
InChIInChI=1S/C26H22FNO3S2/c1-3-25-24-15-19(27)5-10-22(24)23-14-17(18-12-13-32-16-18)4-11-26(23)28(25)33(29,30)21-8-6-20(31-2)7-9-21/h4-16,25H,3H2,1-2H3
InChIKeyVNVMCJJZFXETKN-UHFFFAOYSA-N
XLogP6.89
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.60
LogP ≤ 56.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-ethyl-8-fluoro-5-(4-methoxyphenyl)sulfonyl-2-thiophen-3-yl-6H-phenanthridine?
The IUPAC name of 6-ethyl-8-fluoro-5-(4-methoxyphenyl)sulfonyl-2-thiophen-3-yl-6H-phenanthridine (CID 22482332) is 6-ethyl-8-fluoro-5-(4-methoxyphenyl)sulfonyl-2-thiophen-3-yl-6H-phenanthridine.
What is the SMILES notation for 6-ethyl-8-fluoro-5-(4-methoxyphenyl)sulfonyl-2-thiophen-3-yl-6H-phenanthridine?
The canonical SMILES for 6-ethyl-8-fluoro-5-(4-methoxyphenyl)sulfonyl-2-thiophen-3-yl-6H-phenanthridine is CCC1c2cc(F)ccc2-c2cc(-c3ccsc3)ccc2N1S(=O)(=O)c1ccc(OC)cc1.
What is the InChIKey of 6-ethyl-8-fluoro-5-(4-methoxyphenyl)sulfonyl-2-thiophen-3-yl-6H-phenanthridine?
The InChIKey is VNVMCJJZFXETKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22FNO3S2/c1-3-25-24-15-19(27)5-10-22(24)23-14-17(18-12-13-32-16-18)4-11-26(23)28(25)33(29,30)21-8-6-20(31-2)7-9-21/h4-16,25H,3H2,1-2H3.
What are the key properties of 6-ethyl-8-fluoro-5-(4-methoxyphenyl)sulfonyl-2-thiophen-3-yl-6H-phenanthridine?
6-ethyl-8-fluoro-5-(4-methoxyphenyl)sulfonyl-2-thiophen-3-yl-6H-phenanthridine has a molecular weight of 479.60 g/mol, XLogP of 6.89, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-ethyl-8-fluoro-5-(4-methoxyphenyl)sulfonyl-2-thiophen-3-yl-6H-phenanthridine is sourced from PubChem (CID 22482332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).