2-[2-[(2-chloro-6-phenoxyphenyl)methylamino]-2-oxoethyl]sulfanylacetic acid

C17H16ClNO4S — CID 2811714

IUPAC2-[2-[(2-chloro-6-phenoxyphenyl)methylamino]-2-oxoethyl]sulfanylacetic acid
SMILESO=C(O)CSCC(=O)NCc1c(Cl)cccc1Oc1ccccc1
InChIInChI=1S/C17H16ClNO4S/c18-14-7-4-8-15(23-12-5-2-1-3-6-12)13(14)9-19-16(20)10-24-11-17(21)22/h1-8H,9-11H2,(H,19,20)(H,21,22)
InChIKeyOFZXOMIGEAVZOG-UHFFFAOYSA-N
MW365.84 g/mol
LogP3.57
Rot. Bonds8

About 2-[2-[(2-chloro-6-phenoxyphenyl)methylamino]-2-oxoethyl]sulfanylacetic acid

2-[2-[(2-chloro-6-phenoxyphenyl)methylamino]-2-oxoethyl]sulfanylacetic acid (PubChem CID 2811714) has the molecular formula C17H16ClNO4S and a molecular weight of 365.84 g/mol. Its IUPAC name is 2-[2-[(2-chloro-6-phenoxyphenyl)methylamino]-2-oxoethyl]sulfanylacetic acid.

Molecular Properties

Compound Name2-[2-[(2-chloro-6-phenoxyphenyl)methylamino]-2-oxoethyl]sulfanylacetic acid
PubChem CID2811714
Molecular FormulaC17H16ClNO4S
Molecular Weight365.84 g/mol
Exact Mass365.05
IUPAC Name2-[2-[(2-chloro-6-phenoxyphenyl)methylamino]-2-oxoethyl]sulfanylacetic acid
SMILESO=C(O)CSCC(=O)NCc1c(Cl)cccc1Oc1ccccc1
InChIInChI=1S/C17H16ClNO4S/c18-14-7-4-8-15(23-12-5-2-1-3-6-12)13(14)9-19-16(20)10-24-11-17(21)22/h1-8H,9-11H2,(H,19,20)(H,21,22)
InChIKeyOFZXOMIGEAVZOG-UHFFFAOYSA-N
XLogP3.57
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.84
LogP ≤ 53.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[(2-chloro-6-phenoxyphenyl)methylamino]-2-oxoethyl]sulfanylacetic acid?
The IUPAC name of 2-[2-[(2-chloro-6-phenoxyphenyl)methylamino]-2-oxoethyl]sulfanylacetic acid (CID 2811714) is 2-[2-[(2-chloro-6-phenoxyphenyl)methylamino]-2-oxoethyl]sulfanylacetic acid.
What is the SMILES notation for 2-[2-[(2-chloro-6-phenoxyphenyl)methylamino]-2-oxoethyl]sulfanylacetic acid?
The canonical SMILES for 2-[2-[(2-chloro-6-phenoxyphenyl)methylamino]-2-oxoethyl]sulfanylacetic acid is O=C(O)CSCC(=O)NCc1c(Cl)cccc1Oc1ccccc1.
What is the InChIKey of 2-[2-[(2-chloro-6-phenoxyphenyl)methylamino]-2-oxoethyl]sulfanylacetic acid?
The InChIKey is OFZXOMIGEAVZOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16ClNO4S/c18-14-7-4-8-15(23-12-5-2-1-3-6-12)13(14)9-19-16(20)10-24-11-17(21)22/h1-8H,9-11H2,(H,19,20)(H,21,22).
What are the key properties of 2-[2-[(2-chloro-6-phenoxyphenyl)methylamino]-2-oxoethyl]sulfanylacetic acid?
2-[2-[(2-chloro-6-phenoxyphenyl)methylamino]-2-oxoethyl]sulfanylacetic acid has a molecular weight of 365.84 g/mol, XLogP of 3.57, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(2-chloro-6-phenoxyphenyl)methylamino]-2-oxoethyl]sulfanylacetic acid is sourced from PubChem (CID 2811714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).