[5-(dimethylcarbamoyl)-2-methylphenyl] 2-methylsulfanylpyridine-3-carboxylate

C17H18N2O3S — CID 71940832

IUPAC[5-(dimethylcarbamoyl)-2-methylphenyl] 2-methylsulfanylpyridine-3-carboxylate
SMILESCSc1ncccc1C(=O)Oc1cc(C(=O)N(C)C)ccc1C
InChIInChI=1S/C17H18N2O3S/c1-11-7-8-12(16(20)19(2)3)10-14(11)22-17(21)13-6-5-9-18-15(13)23-4/h5-10H,1-4H3
InChIKeyFQLVVEXXHVCMPV-UHFFFAOYSA-N
MW330.41 g/mol
LogP3.03
Rot. Bonds4

About [5-(dimethylcarbamoyl)-2-methylphenyl] 2-methylsulfanylpyridine-3-carboxylate

[5-(dimethylcarbamoyl)-2-methylphenyl] 2-methylsulfanylpyridine-3-carboxylate (PubChem CID 71940832) has the molecular formula C17H18N2O3S and a molecular weight of 330.41 g/mol. Its IUPAC name is [5-(dimethylcarbamoyl)-2-methylphenyl] 2-methylsulfanylpyridine-3-carboxylate.

Molecular Properties

Compound Name[5-(dimethylcarbamoyl)-2-methylphenyl] 2-methylsulfanylpyridine-3-carboxylate
PubChem CID71940832
Molecular FormulaC17H18N2O3S
Molecular Weight330.41 g/mol
Exact Mass330.10
IUPAC Name[5-(dimethylcarbamoyl)-2-methylphenyl] 2-methylsulfanylpyridine-3-carboxylate
SMILESCSc1ncccc1C(=O)Oc1cc(C(=O)N(C)C)ccc1C
InChIInChI=1S/C17H18N2O3S/c1-11-7-8-12(16(20)19(2)3)10-14(11)22-17(21)13-6-5-9-18-15(13)23-4/h5-10H,1-4H3
InChIKeyFQLVVEXXHVCMPV-UHFFFAOYSA-N
XLogP3.03
TPSA59.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.41
LogP ≤ 53.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [5-(dimethylcarbamoyl)-2-methylphenyl] 2-methylsulfanylpyridine-3-carboxylate?
The IUPAC name of [5-(dimethylcarbamoyl)-2-methylphenyl] 2-methylsulfanylpyridine-3-carboxylate (CID 71940832) is [5-(dimethylcarbamoyl)-2-methylphenyl] 2-methylsulfanylpyridine-3-carboxylate.
What is the SMILES notation for [5-(dimethylcarbamoyl)-2-methylphenyl] 2-methylsulfanylpyridine-3-carboxylate?
The canonical SMILES for [5-(dimethylcarbamoyl)-2-methylphenyl] 2-methylsulfanylpyridine-3-carboxylate is CSc1ncccc1C(=O)Oc1cc(C(=O)N(C)C)ccc1C.
What is the InChIKey of [5-(dimethylcarbamoyl)-2-methylphenyl] 2-methylsulfanylpyridine-3-carboxylate?
The InChIKey is FQLVVEXXHVCMPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2O3S/c1-11-7-8-12(16(20)19(2)3)10-14(11)22-17(21)13-6-5-9-18-15(13)23-4/h5-10H,1-4H3.
What are the key properties of [5-(dimethylcarbamoyl)-2-methylphenyl] 2-methylsulfanylpyridine-3-carboxylate?
[5-(dimethylcarbamoyl)-2-methylphenyl] 2-methylsulfanylpyridine-3-carboxylate has a molecular weight of 330.41 g/mol, XLogP of 3.03, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(dimethylcarbamoyl)-2-methylphenyl] 2-methylsulfanylpyridine-3-carboxylate is sourced from PubChem (CID 71940832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).