2-[(2-amino-3-hydroxy-5-methylbenzoyl)amino]ethyl thiophene-3-carboxylate

C15H16N2O4S — CID 67902851

IUPAC2-[(2-amino-3-hydroxy-5-methylbenzoyl)amino]ethyl thiophene-3-carboxylate
SMILESCc1cc(O)c(N)c(C(=O)NCCOC(=O)c2ccsc2)c1
InChIInChI=1S/C15H16N2O4S/c1-9-6-11(13(16)12(18)7-9)14(19)17-3-4-21-15(20)10-2-5-22-8-10/h2,5-8,18H,3-4,16H2,1H3,(H,17,19)
InChIKeyLRUZZRIRUWPWMK-UHFFFAOYSA-N
MW320.37 g/mol
LogP1.93
Rot. Bonds5

About 2-[(2-amino-3-hydroxy-5-methylbenzoyl)amino]ethyl thiophene-3-carboxylate

2-[(2-amino-3-hydroxy-5-methylbenzoyl)amino]ethyl thiophene-3-carboxylate (PubChem CID 67902851) has the molecular formula C15H16N2O4S and a molecular weight of 320.37 g/mol. Its IUPAC name is 2-[(2-amino-3-hydroxy-5-methylbenzoyl)amino]ethyl thiophene-3-carboxylate.

Molecular Properties

Compound Name2-[(2-amino-3-hydroxy-5-methylbenzoyl)amino]ethyl thiophene-3-carboxylate
PubChem CID67902851
Molecular FormulaC15H16N2O4S
Molecular Weight320.37 g/mol
Exact Mass320.08
IUPAC Name2-[(2-amino-3-hydroxy-5-methylbenzoyl)amino]ethyl thiophene-3-carboxylate
SMILESCc1cc(O)c(N)c(C(=O)NCCOC(=O)c2ccsc2)c1
InChIInChI=1S/C15H16N2O4S/c1-9-6-11(13(16)12(18)7-9)14(19)17-3-4-21-15(20)10-2-5-22-8-10/h2,5-8,18H,3-4,16H2,1H3,(H,17,19)
InChIKeyLRUZZRIRUWPWMK-UHFFFAOYSA-N
XLogP1.93
TPSA101.65 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.37
LogP ≤ 51.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(2-amino-3-hydroxy-5-methylbenzoyl)amino]ethyl thiophene-3-carboxylate?
The IUPAC name of 2-[(2-amino-3-hydroxy-5-methylbenzoyl)amino]ethyl thiophene-3-carboxylate (CID 67902851) is 2-[(2-amino-3-hydroxy-5-methylbenzoyl)amino]ethyl thiophene-3-carboxylate.
What is the SMILES notation for 2-[(2-amino-3-hydroxy-5-methylbenzoyl)amino]ethyl thiophene-3-carboxylate?
The canonical SMILES for 2-[(2-amino-3-hydroxy-5-methylbenzoyl)amino]ethyl thiophene-3-carboxylate is Cc1cc(O)c(N)c(C(=O)NCCOC(=O)c2ccsc2)c1.
What is the InChIKey of 2-[(2-amino-3-hydroxy-5-methylbenzoyl)amino]ethyl thiophene-3-carboxylate?
The InChIKey is LRUZZRIRUWPWMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N2O4S/c1-9-6-11(13(16)12(18)7-9)14(19)17-3-4-21-15(20)10-2-5-22-8-10/h2,5-8,18H,3-4,16H2,1H3,(H,17,19).
What are the key properties of 2-[(2-amino-3-hydroxy-5-methylbenzoyl)amino]ethyl thiophene-3-carboxylate?
2-[(2-amino-3-hydroxy-5-methylbenzoyl)amino]ethyl thiophene-3-carboxylate has a molecular weight of 320.37 g/mol, XLogP of 1.93, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-amino-3-hydroxy-5-methylbenzoyl)amino]ethyl thiophene-3-carboxylate is sourced from PubChem (CID 67902851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).