sodium 2-[2-amino-5-methyl-3-(4-methylsulfanylbenzoyl)phenyl]acetate

C17H16NNaO3S — CID 23682932

IUPACsodium 2-[2-amino-5-methyl-3-(4-methylsulfanylbenzoyl)phenyl]acetate
SMILESCSc1ccc(C(=O)c2cc(C)cc(CC(=O)[O-])c2N)cc1.[Na+]
InChIInChI=1S/C17H17NO3S.Na/c1-10-7-12(9-15(19)20)16(18)14(8-10)17(21)11-3-5-13(22-2)6-4-11;/h3-8H,9,18H2,1-2H3,(H,19,20);/q;+1/p-1
InChIKeyBCBVNQRFQUVFKD-UHFFFAOYSA-M
MW337.38 g/mol
LogP-1.17
Rot. Bonds5

About sodium 2-[2-amino-5-methyl-3-(4-methylsulfanylbenzoyl)phenyl]acetate

sodium 2-[2-amino-5-methyl-3-(4-methylsulfanylbenzoyl)phenyl]acetate (PubChem CID 23682932) has the molecular formula C17H16NNaO3S and a molecular weight of 337.38 g/mol. Its IUPAC name is sodium 2-[2-amino-5-methyl-3-(4-methylsulfanylbenzoyl)phenyl]acetate.

Molecular Properties

Compound Namesodium 2-[2-amino-5-methyl-3-(4-methylsulfanylbenzoyl)phenyl]acetate
PubChem CID23682932
Molecular FormulaC17H16NNaO3S
Molecular Weight337.38 g/mol
Exact Mass337.07
IUPAC Namesodium 2-[2-amino-5-methyl-3-(4-methylsulfanylbenzoyl)phenyl]acetate
SMILESCSc1ccc(C(=O)c2cc(C)cc(CC(=O)[O-])c2N)cc1.[Na+]
InChIInChI=1S/C17H17NO3S.Na/c1-10-7-12(9-15(19)20)16(18)14(8-10)17(21)11-3-5-13(22-2)6-4-11;/h3-8H,9,18H2,1-2H3,(H,19,20);/q;+1/p-1
InChIKeyBCBVNQRFQUVFKD-UHFFFAOYSA-M
XLogP-1.17
TPSA83.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.38
LogP ≤ 5-1.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anthranil_one_A(38)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of sodium 2-[2-amino-5-methyl-3-(4-methylsulfanylbenzoyl)phenyl]acetate?
The IUPAC name of sodium 2-[2-amino-5-methyl-3-(4-methylsulfanylbenzoyl)phenyl]acetate (CID 23682932) is sodium 2-[2-amino-5-methyl-3-(4-methylsulfanylbenzoyl)phenyl]acetate.
What is the SMILES notation for sodium 2-[2-amino-5-methyl-3-(4-methylsulfanylbenzoyl)phenyl]acetate?
The canonical SMILES for sodium 2-[2-amino-5-methyl-3-(4-methylsulfanylbenzoyl)phenyl]acetate is CSc1ccc(C(=O)c2cc(C)cc(CC(=O)[O-])c2N)cc1.[Na+].
What is the InChIKey of sodium 2-[2-amino-5-methyl-3-(4-methylsulfanylbenzoyl)phenyl]acetate?
The InChIKey is BCBVNQRFQUVFKD-UHFFFAOYSA-M. The full InChI is InChI=1S/C17H17NO3S.Na/c1-10-7-12(9-15(19)20)16(18)14(8-10)17(21)11-3-5-13(22-2)6-4-11;/h3-8H,9,18H2,1-2H3,(H,19,20);/q;+1/p-1.
What are the key properties of sodium 2-[2-amino-5-methyl-3-(4-methylsulfanylbenzoyl)phenyl]acetate?
sodium 2-[2-amino-5-methyl-3-(4-methylsulfanylbenzoyl)phenyl]acetate has a molecular weight of 337.38 g/mol, XLogP of -1.17, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 2-[2-amino-5-methyl-3-(4-methylsulfanylbenzoyl)phenyl]acetate is sourced from PubChem (CID 23682932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).