1-[5-[6-ethyl-5-(4-hydroxy-3-methylphenyl)sulfonyl-6H-phenanthridin-2-yl]thiophen-2-yl]ethanone

C28H25NO4S2 — CID 10413774

IUPAC1-[5-[6-ethyl-5-(4-hydroxy-3-methylphenyl)sulfonyl-6H-phenanthridin-2-yl]thiophen-2-yl]ethanone
SMILESCCC1c2ccccc2-c2cc(-c3ccc(C(C)=O)s3)ccc2N1S(=O)(=O)c1ccc(O)c(C)c1
InChIInChI=1S/C28H25NO4S2/c1-4-24-22-8-6-5-7-21(22)23-16-19(28-14-13-27(34-28)18(3)30)9-11-25(23)29(24)35(32,33)20-10-12-26(31)17(2)15-20/h5-16,24,31H,4H2,1-3H3
InChIKeyRJHJDDJEOMFQNJ-UHFFFAOYSA-N
MW503.65 g/mol
LogP6.96
Rot. Bonds5

About 1-[5-[6-ethyl-5-(4-hydroxy-3-methylphenyl)sulfonyl-6H-phenanthridin-2-yl]thiophen-2-yl]ethanone

1-[5-[6-ethyl-5-(4-hydroxy-3-methylphenyl)sulfonyl-6H-phenanthridin-2-yl]thiophen-2-yl]ethanone (PubChem CID 10413774) has the molecular formula C28H25NO4S2 and a molecular weight of 503.65 g/mol. Its IUPAC name is 1-[5-[6-ethyl-5-(4-hydroxy-3-methylphenyl)sulfonyl-6H-phenanthridin-2-yl]thiophen-2-yl]ethanone.

Molecular Properties

Compound Name1-[5-[6-ethyl-5-(4-hydroxy-3-methylphenyl)sulfonyl-6H-phenanthridin-2-yl]thiophen-2-yl]ethanone
PubChem CID10413774
Molecular FormulaC28H25NO4S2
Molecular Weight503.65 g/mol
Exact Mass503.12
IUPAC Name1-[5-[6-ethyl-5-(4-hydroxy-3-methylphenyl)sulfonyl-6H-phenanthridin-2-yl]thiophen-2-yl]ethanone
SMILESCCC1c2ccccc2-c2cc(-c3ccc(C(C)=O)s3)ccc2N1S(=O)(=O)c1ccc(O)c(C)c1
InChIInChI=1S/C28H25NO4S2/c1-4-24-22-8-6-5-7-21(22)23-16-19(28-14-13-27(34-28)18(3)30)9-11-25(23)29(24)35(32,33)20-10-12-26(31)17(2)15-20/h5-16,24,31H,4H2,1-3H3
InChIKeyRJHJDDJEOMFQNJ-UHFFFAOYSA-N
XLogP6.96
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.65
LogP ≤ 56.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[5-[6-ethyl-5-(4-hydroxy-3-methylphenyl)sulfonyl-6H-phenanthridin-2-yl]thiophen-2-yl]ethanone?
The IUPAC name of 1-[5-[6-ethyl-5-(4-hydroxy-3-methylphenyl)sulfonyl-6H-phenanthridin-2-yl]thiophen-2-yl]ethanone (CID 10413774) is 1-[5-[6-ethyl-5-(4-hydroxy-3-methylphenyl)sulfonyl-6H-phenanthridin-2-yl]thiophen-2-yl]ethanone.
What is the SMILES notation for 1-[5-[6-ethyl-5-(4-hydroxy-3-methylphenyl)sulfonyl-6H-phenanthridin-2-yl]thiophen-2-yl]ethanone?
The canonical SMILES for 1-[5-[6-ethyl-5-(4-hydroxy-3-methylphenyl)sulfonyl-6H-phenanthridin-2-yl]thiophen-2-yl]ethanone is CCC1c2ccccc2-c2cc(-c3ccc(C(C)=O)s3)ccc2N1S(=O)(=O)c1ccc(O)c(C)c1.
What is the InChIKey of 1-[5-[6-ethyl-5-(4-hydroxy-3-methylphenyl)sulfonyl-6H-phenanthridin-2-yl]thiophen-2-yl]ethanone?
The InChIKey is RJHJDDJEOMFQNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25NO4S2/c1-4-24-22-8-6-5-7-21(22)23-16-19(28-14-13-27(34-28)18(3)30)9-11-25(23)29(24)35(32,33)20-10-12-26(31)17(2)15-20/h5-16,24,31H,4H2,1-3H3.
What are the key properties of 1-[5-[6-ethyl-5-(4-hydroxy-3-methylphenyl)sulfonyl-6H-phenanthridin-2-yl]thiophen-2-yl]ethanone?
1-[5-[6-ethyl-5-(4-hydroxy-3-methylphenyl)sulfonyl-6H-phenanthridin-2-yl]thiophen-2-yl]ethanone has a molecular weight of 503.65 g/mol, XLogP of 6.96, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[6-ethyl-5-(4-hydroxy-3-methylphenyl)sulfonyl-6H-phenanthridin-2-yl]thiophen-2-yl]ethanone is sourced from PubChem (CID 10413774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).