2-[[3-[(2-benzylsulfanylacetyl)amino]benzoyl]amino]benzoic acid

C23H20N2O4S — CID 1254297

IUPAC2-[[3-[(2-benzylsulfanylacetyl)amino]benzoyl]amino]benzoic acid
SMILESO=C(CSCc1ccccc1)Nc1cccc(C(=O)Nc2ccccc2C(=O)O)c1
InChIInChI=1S/C23H20N2O4S/c26-21(15-30-14-16-7-2-1-3-8-16)24-18-10-6-9-17(13-18)22(27)25-20-12-5-4-11-19(20)23(28)29/h1-13H,14-15H2,(H,24,26)(H,25,27)(H,28,29)
InChIKeyGQSYSRJPOSZQLT-UHFFFAOYSA-N
MW420.49 g/mol
LogP4.51
Rot. Bonds8

About 2-[[3-[(2-benzylsulfanylacetyl)amino]benzoyl]amino]benzoic acid

2-[[3-[(2-benzylsulfanylacetyl)amino]benzoyl]amino]benzoic acid (PubChem CID 1254297) has the molecular formula C23H20N2O4S and a molecular weight of 420.49 g/mol. Its IUPAC name is 2-[[3-[(2-benzylsulfanylacetyl)amino]benzoyl]amino]benzoic acid.

Molecular Properties

Compound Name2-[[3-[(2-benzylsulfanylacetyl)amino]benzoyl]amino]benzoic acid
PubChem CID1254297
Molecular FormulaC23H20N2O4S
Molecular Weight420.49 g/mol
Exact Mass420.11
IUPAC Name2-[[3-[(2-benzylsulfanylacetyl)amino]benzoyl]amino]benzoic acid
SMILESO=C(CSCc1ccccc1)Nc1cccc(C(=O)Nc2ccccc2C(=O)O)c1
InChIInChI=1S/C23H20N2O4S/c26-21(15-30-14-16-7-2-1-3-8-16)24-18-10-6-9-17(13-18)22(27)25-20-12-5-4-11-19(20)23(28)29/h1-13H,14-15H2,(H,24,26)(H,25,27)(H,28,29)
InChIKeyGQSYSRJPOSZQLT-UHFFFAOYSA-N
XLogP4.51
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.49
LogP ≤ 54.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[[3-[(2-benzylsulfanylacetyl)amino]benzoyl]amino]benzoic acid?
The IUPAC name of 2-[[3-[(2-benzylsulfanylacetyl)amino]benzoyl]amino]benzoic acid (CID 1254297) is 2-[[3-[(2-benzylsulfanylacetyl)amino]benzoyl]amino]benzoic acid.
What is the SMILES notation for 2-[[3-[(2-benzylsulfanylacetyl)amino]benzoyl]amino]benzoic acid?
The canonical SMILES for 2-[[3-[(2-benzylsulfanylacetyl)amino]benzoyl]amino]benzoic acid is O=C(CSCc1ccccc1)Nc1cccc(C(=O)Nc2ccccc2C(=O)O)c1.
What is the InChIKey of 2-[[3-[(2-benzylsulfanylacetyl)amino]benzoyl]amino]benzoic acid?
The InChIKey is GQSYSRJPOSZQLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20N2O4S/c26-21(15-30-14-16-7-2-1-3-8-16)24-18-10-6-9-17(13-18)22(27)25-20-12-5-4-11-19(20)23(28)29/h1-13H,14-15H2,(H,24,26)(H,25,27)(H,28,29).
What are the key properties of 2-[[3-[(2-benzylsulfanylacetyl)amino]benzoyl]amino]benzoic acid?
2-[[3-[(2-benzylsulfanylacetyl)amino]benzoyl]amino]benzoic acid has a molecular weight of 420.49 g/mol, XLogP of 4.51, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-[(2-benzylsulfanylacetyl)amino]benzoyl]amino]benzoic acid is sourced from PubChem (CID 1254297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).