N-[4-[2-[(3-cyanophenyl)methoxy]-3-pyridinyl]thiophen-2-yl]-2-(4-ethylsulfonylphenyl)acetamide

C27H23N3O4S2 — CID 134812588

IUPACN-[4-[2-[(3-cyanophenyl)methoxy]-3-pyridinyl]thiophen-2-yl]-2-(4-ethylsulfonylphenyl)acetamide
SMILESCCS(=O)(=O)c1ccc(CC(=O)Nc2cc(-c3cccnc3OCc3cccc(C#N)c3)cs2)cc1
InChIInChI=1S/C27H23N3O4S2/c1-2-36(32,33)23-10-8-19(9-11-23)14-25(31)30-26-15-22(18-35-26)24-7-4-12-29-27(24)34-17-21-6-3-5-20(13-21)16-28/h3-13,15,18H,2,14,17H2,1H3,(H,30,31)
InChIKeyJXRNAZFJZOAFOB-UHFFFAOYSA-N
MW517.63 g/mol
LogP5.24
Rot. Bonds9

About N-[4-[2-[(3-cyanophenyl)methoxy]-3-pyridinyl]thiophen-2-yl]-2-(4-ethylsulfonylphenyl)acetamide

N-[4-[2-[(3-cyanophenyl)methoxy]-3-pyridinyl]thiophen-2-yl]-2-(4-ethylsulfonylphenyl)acetamide (PubChem CID 134812588) has the molecular formula C27H23N3O4S2 and a molecular weight of 517.63 g/mol. Its IUPAC name is N-[4-[2-[(3-cyanophenyl)methoxy]-3-pyridinyl]thiophen-2-yl]-2-(4-ethylsulfonylphenyl)acetamide.

Molecular Properties

Compound NameN-[4-[2-[(3-cyanophenyl)methoxy]-3-pyridinyl]thiophen-2-yl]-2-(4-ethylsulfonylphenyl)acetamide
PubChem CID134812588
Molecular FormulaC27H23N3O4S2
Molecular Weight517.63 g/mol
Exact Mass517.11
IUPAC NameN-[4-[2-[(3-cyanophenyl)methoxy]-3-pyridinyl]thiophen-2-yl]-2-(4-ethylsulfonylphenyl)acetamide
SMILESCCS(=O)(=O)c1ccc(CC(=O)Nc2cc(-c3cccnc3OCc3cccc(C#N)c3)cs2)cc1
InChIInChI=1S/C27H23N3O4S2/c1-2-36(32,33)23-10-8-19(9-11-23)14-25(31)30-26-15-22(18-35-26)24-7-4-12-29-27(24)34-17-21-6-3-5-20(13-21)16-28/h3-13,15,18H,2,14,17H2,1H3,(H,30,31)
InChIKeyJXRNAZFJZOAFOB-UHFFFAOYSA-N
XLogP5.24
TPSA109.15 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.63
LogP ≤ 55.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[4-[2-[(3-cyanophenyl)methoxy]-3-pyridinyl]thiophen-2-yl]-2-(4-ethylsulfonylphenyl)acetamide?
The IUPAC name of N-[4-[2-[(3-cyanophenyl)methoxy]-3-pyridinyl]thiophen-2-yl]-2-(4-ethylsulfonylphenyl)acetamide (CID 134812588) is N-[4-[2-[(3-cyanophenyl)methoxy]-3-pyridinyl]thiophen-2-yl]-2-(4-ethylsulfonylphenyl)acetamide.
What is the SMILES notation for N-[4-[2-[(3-cyanophenyl)methoxy]-3-pyridinyl]thiophen-2-yl]-2-(4-ethylsulfonylphenyl)acetamide?
The canonical SMILES for N-[4-[2-[(3-cyanophenyl)methoxy]-3-pyridinyl]thiophen-2-yl]-2-(4-ethylsulfonylphenyl)acetamide is CCS(=O)(=O)c1ccc(CC(=O)Nc2cc(-c3cccnc3OCc3cccc(C#N)c3)cs2)cc1.
What is the InChIKey of N-[4-[2-[(3-cyanophenyl)methoxy]-3-pyridinyl]thiophen-2-yl]-2-(4-ethylsulfonylphenyl)acetamide?
The InChIKey is JXRNAZFJZOAFOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23N3O4S2/c1-2-36(32,33)23-10-8-19(9-11-23)14-25(31)30-26-15-22(18-35-26)24-7-4-12-29-27(24)34-17-21-6-3-5-20(13-21)16-28/h3-13,15,18H,2,14,17H2,1H3,(H,30,31).
What are the key properties of N-[4-[2-[(3-cyanophenyl)methoxy]-3-pyridinyl]thiophen-2-yl]-2-(4-ethylsulfonylphenyl)acetamide?
N-[4-[2-[(3-cyanophenyl)methoxy]-3-pyridinyl]thiophen-2-yl]-2-(4-ethylsulfonylphenyl)acetamide has a molecular weight of 517.63 g/mol, XLogP of 5.24, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-[(3-cyanophenyl)methoxy]-3-pyridinyl]thiophen-2-yl]-2-(4-ethylsulfonylphenyl)acetamide is sourced from PubChem (CID 134812588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).