2-[4-[[3-(2,3-dimethylphenyl)phenyl]methylamino]phenyl]sulfanylacetic acid

C23H23NO2S — CID 145025084

IUPAC2-[4-[[3-(2,3-dimethylphenyl)phenyl]methylamino]phenyl]sulfanylacetic acid
SMILESCc1cccc(-c2cccc(CNc3ccc(SCC(=O)O)cc3)c2)c1C
InChIInChI=1S/C23H23NO2S/c1-16-5-3-8-22(17(16)2)19-7-4-6-18(13-19)14-24-20-9-11-21(12-10-20)27-15-23(25)26/h3-13,24H,14-15H2,1-2H3,(H,25,26)
InChIKeyUGPNDXJZMADPKN-UHFFFAOYSA-N
MW377.51 g/mol
LogP5.76
Rot. Bonds7

About 2-[4-[[3-(2,3-dimethylphenyl)phenyl]methylamino]phenyl]sulfanylacetic acid

2-[4-[[3-(2,3-dimethylphenyl)phenyl]methylamino]phenyl]sulfanylacetic acid (PubChem CID 145025084) has the molecular formula C23H23NO2S and a molecular weight of 377.51 g/mol. Its IUPAC name is 2-[4-[[3-(2,3-dimethylphenyl)phenyl]methylamino]phenyl]sulfanylacetic acid.

Molecular Properties

Compound Name2-[4-[[3-(2,3-dimethylphenyl)phenyl]methylamino]phenyl]sulfanylacetic acid
PubChem CID145025084
Molecular FormulaC23H23NO2S
Molecular Weight377.51 g/mol
Exact Mass377.14
IUPAC Name2-[4-[[3-(2,3-dimethylphenyl)phenyl]methylamino]phenyl]sulfanylacetic acid
SMILESCc1cccc(-c2cccc(CNc3ccc(SCC(=O)O)cc3)c2)c1C
InChIInChI=1S/C23H23NO2S/c1-16-5-3-8-22(17(16)2)19-7-4-6-18(13-19)14-24-20-9-11-21(12-10-20)27-15-23(25)26/h3-13,24H,14-15H2,1-2H3,(H,25,26)
InChIKeyUGPNDXJZMADPKN-UHFFFAOYSA-N
XLogP5.76
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500377.51
LogP ≤ 55.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

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2-[4-[[3-(4-methoxy-2-methylphenyl)phenyl]methylamino]phenyl]sulfonylacetic acid
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2-[4-(2,2-dimethylbutanoylamino)phenyl]sulfanylacetic acid
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Frequently Asked Questions

What is the IUPAC name of 2-[4-[[3-(2,3-dimethylphenyl)phenyl]methylamino]phenyl]sulfanylacetic acid?
The IUPAC name of 2-[4-[[3-(2,3-dimethylphenyl)phenyl]methylamino]phenyl]sulfanylacetic acid (CID 145025084) is 2-[4-[[3-(2,3-dimethylphenyl)phenyl]methylamino]phenyl]sulfanylacetic acid.
What is the SMILES notation for 2-[4-[[3-(2,3-dimethylphenyl)phenyl]methylamino]phenyl]sulfanylacetic acid?
The canonical SMILES for 2-[4-[[3-(2,3-dimethylphenyl)phenyl]methylamino]phenyl]sulfanylacetic acid is Cc1cccc(-c2cccc(CNc3ccc(SCC(=O)O)cc3)c2)c1C.
What is the InChIKey of 2-[4-[[3-(2,3-dimethylphenyl)phenyl]methylamino]phenyl]sulfanylacetic acid?
The InChIKey is UGPNDXJZMADPKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23NO2S/c1-16-5-3-8-22(17(16)2)19-7-4-6-18(13-19)14-24-20-9-11-21(12-10-20)27-15-23(25)26/h3-13,24H,14-15H2,1-2H3,(H,25,26).
What are the key properties of 2-[4-[[3-(2,3-dimethylphenyl)phenyl]methylamino]phenyl]sulfanylacetic acid?
2-[4-[[3-(2,3-dimethylphenyl)phenyl]methylamino]phenyl]sulfanylacetic acid has a molecular weight of 377.51 g/mol, XLogP of 5.76, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[3-(2,3-dimethylphenyl)phenyl]methylamino]phenyl]sulfanylacetic acid is sourced from PubChem (CID 145025084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).