Tianeptine Metabolite MC5

C19H21ClN2O4S — CID 5487151

IUPAC—
SMILESCN1c2ccccc2C(NCCCCC(=O)O)c2ccc(Cl)cc2S1([O])[O]
InChIInChI=1S/C19H21ClN2O4S/c1-22-16-7-3-2-6-14(16)19(21-11-5-4-8-18(23)24)15-10-9-13(20)12-17(15)27(22,25)26/h2-3,6-7,9-10,12,19,21H,4-5,8,11H2,1H3,(H,23,24)
InChIKeyBYPYVXCZPZLHBO-UHFFFAOYSA-N
MW408.91 g/mol
LogP4.49
Rot. Bonds6

About Tianeptine Metabolite MC5

Tianeptine Metabolite MC5 (PubChem CID 5487151) has the molecular formula C19H21ClN2O4S and a molecular weight of 408.91 g/mol.

Molecular Properties

Compound NameTianeptine Metabolite MC5
PubChem CID5487151
Molecular FormulaC19H21ClN2O4S
Molecular Weight408.91 g/mol
Exact Mass408.09
IUPAC Name—
SMILESCN1c2ccccc2C(NCCCCC(=O)O)c2ccc(Cl)cc2S1([O])[O]
InChIInChI=1S/C19H21ClN2O4S/c1-22-16-7-3-2-6-14(16)19(21-11-5-4-8-18(23)24)15-10-9-13(20)12-17(15)27(22,25)26/h2-3,6-7,9-10,12,19,21H,4-5,8,11H2,1H3,(H,23,24)
InChIKeyBYPYVXCZPZLHBO-UHFFFAOYSA-N
XLogP4.49
TPSA92.37 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.91
LogP ≤ 54.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of Tianeptine Metabolite MC5?
The IUPAC name of Tianeptine Metabolite MC5 (CID 5487151) is not available.
What is the SMILES notation for Tianeptine Metabolite MC5?
The canonical SMILES for Tianeptine Metabolite MC5 is CN1c2ccccc2C(NCCCCC(=O)O)c2ccc(Cl)cc2S1([O])[O].
What is the InChIKey of Tianeptine Metabolite MC5?
The InChIKey is BYPYVXCZPZLHBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21ClN2O4S/c1-22-16-7-3-2-6-14(16)19(21-11-5-4-8-18(23)24)15-10-9-13(20)12-17(15)27(22,25)26/h2-3,6-7,9-10,12,19,21H,4-5,8,11H2,1H3,(H,23,24).
What are the key properties of Tianeptine Metabolite MC5?
Tianeptine Metabolite MC5 has a molecular weight of 408.91 g/mol, XLogP of 4.49, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for Tianeptine Metabolite MC5 is sourced from PubChem (CID 5487151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).