2-[4-[(2-phenylsulfanylacetyl)amino]phenyl]acetic acid

C16H15NO3S — CID 3769459

IUPAC2-[4-[(2-phenylsulfanylacetyl)amino]phenyl]acetic acid
SMILESO=C(O)Cc1ccc(NC(=O)CSc2ccccc2)cc1
InChIInChI=1S/C16H15NO3S/c18-15(11-21-14-4-2-1-3-5-14)17-13-8-6-12(7-9-13)10-16(19)20/h1-9H,10-11H2,(H,17,18)(H,19,20)
InChIKeyINNWYIBXHQDTLS-UHFFFAOYSA-N
MW301.37 g/mol
LogP3.04
Rot. Bonds6

About 2-[4-[(2-phenylsulfanylacetyl)amino]phenyl]acetic acid

2-[4-[(2-phenylsulfanylacetyl)amino]phenyl]acetic acid (PubChem CID 3769459) has the molecular formula C16H15NO3S and a molecular weight of 301.37 g/mol. Its IUPAC name is 2-[4-[(2-phenylsulfanylacetyl)amino]phenyl]acetic acid.

Molecular Properties

Compound Name2-[4-[(2-phenylsulfanylacetyl)amino]phenyl]acetic acid
PubChem CID3769459
Molecular FormulaC16H15NO3S
Molecular Weight301.37 g/mol
Exact Mass301.08
IUPAC Name2-[4-[(2-phenylsulfanylacetyl)amino]phenyl]acetic acid
SMILESO=C(O)Cc1ccc(NC(=O)CSc2ccccc2)cc1
InChIInChI=1S/C16H15NO3S/c18-15(11-21-14-4-2-1-3-5-14)17-13-8-6-12(7-9-13)10-16(19)20/h1-9H,10-11H2,(H,17,18)(H,19,20)
InChIKeyINNWYIBXHQDTLS-UHFFFAOYSA-N
XLogP3.04
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.37
LogP ≤ 53.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[(2-phenylsulfanylacetyl)amino]phenyl]acetic acid?
The IUPAC name of 2-[4-[(2-phenylsulfanylacetyl)amino]phenyl]acetic acid (CID 3769459) is 2-[4-[(2-phenylsulfanylacetyl)amino]phenyl]acetic acid.
What is the SMILES notation for 2-[4-[(2-phenylsulfanylacetyl)amino]phenyl]acetic acid?
The canonical SMILES for 2-[4-[(2-phenylsulfanylacetyl)amino]phenyl]acetic acid is O=C(O)Cc1ccc(NC(=O)CSc2ccccc2)cc1.
What is the InChIKey of 2-[4-[(2-phenylsulfanylacetyl)amino]phenyl]acetic acid?
The InChIKey is INNWYIBXHQDTLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15NO3S/c18-15(11-21-14-4-2-1-3-5-14)17-13-8-6-12(7-9-13)10-16(19)20/h1-9H,10-11H2,(H,17,18)(H,19,20).
What are the key properties of 2-[4-[(2-phenylsulfanylacetyl)amino]phenyl]acetic acid?
2-[4-[(2-phenylsulfanylacetyl)amino]phenyl]acetic acid has a molecular weight of 301.37 g/mol, XLogP of 3.04, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(2-phenylsulfanylacetyl)amino]phenyl]acetic acid is sourced from PubChem (CID 3769459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).