2-[1-[2-oxo-2-[(4-thiophen-2-ylphenyl)methylamino]ethyl]cyclohexyl]acetic acid

C21H25NO3S — CID 2738305

IUPAC2-[1-[2-oxo-2-[(4-thiophen-2-ylphenyl)methylamino]ethyl]cyclohexyl]acetic acid
SMILESO=C(O)CC1(CC(=O)NCc2ccc(-c3cccs3)cc2)CCCCC1
InChIInChI=1S/C21H25NO3S/c23-19(13-21(14-20(24)25)10-2-1-3-11-21)22-15-16-6-8-17(9-7-16)18-5-4-12-26-18/h4-9,12H,1-3,10-11,13-15H2,(H,22,23)(H,24,25)
InChIKeyXNTWJMJXMUOEAK-UHFFFAOYSA-N
MW371.50 g/mol
LogP4.85
Rot. Bonds7

About 2-[1-[2-oxo-2-[(4-thiophen-2-ylphenyl)methylamino]ethyl]cyclohexyl]acetic acid

2-[1-[2-oxo-2-[(4-thiophen-2-ylphenyl)methylamino]ethyl]cyclohexyl]acetic acid (PubChem CID 2738305) has the molecular formula C21H25NO3S and a molecular weight of 371.50 g/mol. Its IUPAC name is 2-[1-[2-oxo-2-[(4-thiophen-2-ylphenyl)methylamino]ethyl]cyclohexyl]acetic acid.

Molecular Properties

Compound Name2-[1-[2-oxo-2-[(4-thiophen-2-ylphenyl)methylamino]ethyl]cyclohexyl]acetic acid
PubChem CID2738305
Molecular FormulaC21H25NO3S
Molecular Weight371.50 g/mol
Exact Mass371.16
IUPAC Name2-[1-[2-oxo-2-[(4-thiophen-2-ylphenyl)methylamino]ethyl]cyclohexyl]acetic acid
SMILESO=C(O)CC1(CC(=O)NCc2ccc(-c3cccs3)cc2)CCCCC1
InChIInChI=1S/C21H25NO3S/c23-19(13-21(14-20(24)25)10-2-1-3-11-21)22-15-16-6-8-17(9-7-16)18-5-4-12-26-18/h4-9,12H,1-3,10-11,13-15H2,(H,22,23)(H,24,25)
InChIKeyXNTWJMJXMUOEAK-UHFFFAOYSA-N
XLogP4.85
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.50
LogP ≤ 54.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[2-oxo-2-[(4-thiophen-2-ylphenyl)methylamino]ethyl]cyclohexyl]acetic acid?
The IUPAC name of 2-[1-[2-oxo-2-[(4-thiophen-2-ylphenyl)methylamino]ethyl]cyclohexyl]acetic acid (CID 2738305) is 2-[1-[2-oxo-2-[(4-thiophen-2-ylphenyl)methylamino]ethyl]cyclohexyl]acetic acid.
What is the SMILES notation for 2-[1-[2-oxo-2-[(4-thiophen-2-ylphenyl)methylamino]ethyl]cyclohexyl]acetic acid?
The canonical SMILES for 2-[1-[2-oxo-2-[(4-thiophen-2-ylphenyl)methylamino]ethyl]cyclohexyl]acetic acid is O=C(O)CC1(CC(=O)NCc2ccc(-c3cccs3)cc2)CCCCC1.
What is the InChIKey of 2-[1-[2-oxo-2-[(4-thiophen-2-ylphenyl)methylamino]ethyl]cyclohexyl]acetic acid?
The InChIKey is XNTWJMJXMUOEAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25NO3S/c23-19(13-21(14-20(24)25)10-2-1-3-11-21)22-15-16-6-8-17(9-7-16)18-5-4-12-26-18/h4-9,12H,1-3,10-11,13-15H2,(H,22,23)(H,24,25).
What are the key properties of 2-[1-[2-oxo-2-[(4-thiophen-2-ylphenyl)methylamino]ethyl]cyclohexyl]acetic acid?
2-[1-[2-oxo-2-[(4-thiophen-2-ylphenyl)methylamino]ethyl]cyclohexyl]acetic acid has a molecular weight of 371.50 g/mol, XLogP of 4.85, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[2-oxo-2-[(4-thiophen-2-ylphenyl)methylamino]ethyl]cyclohexyl]acetic acid is sourced from PubChem (CID 2738305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).