(2-chlorophenyl) 2-[2-(dipropylamino)-2-oxoethyl]sulfanylpyridine-3-carboxylate

C20H23ClN2O3S — CID 4296372

IUPAC(2-chlorophenyl) 2-[2-(dipropylamino)-2-oxoethyl]sulfanylpyridine-3-carboxylate
SMILESCCCN(CCC)C(=O)CSc1ncccc1C(=O)Oc1ccccc1Cl
InChIInChI=1S/C20H23ClN2O3S/c1-3-12-23(13-4-2)18(24)14-27-19-15(8-7-11-22-19)20(25)26-17-10-6-5-9-16(17)21/h5-11H,3-4,12-14H2,1-2H3
InChIKeyUISGSACJOBWOPP-UHFFFAOYSA-N
MW406.94 g/mol
LogP4.69
Rot. Bonds9

About (2-chlorophenyl) 2-[2-(dipropylamino)-2-oxoethyl]sulfanylpyridine-3-carboxylate

(2-chlorophenyl) 2-[2-(dipropylamino)-2-oxoethyl]sulfanylpyridine-3-carboxylate (PubChem CID 4296372) has the molecular formula C20H23ClN2O3S and a molecular weight of 406.94 g/mol. Its IUPAC name is (2-chlorophenyl) 2-[2-(dipropylamino)-2-oxoethyl]sulfanylpyridine-3-carboxylate.

Molecular Properties

Compound Name(2-chlorophenyl) 2-[2-(dipropylamino)-2-oxoethyl]sulfanylpyridine-3-carboxylate
PubChem CID4296372
Molecular FormulaC20H23ClN2O3S
Molecular Weight406.94 g/mol
Exact Mass406.11
IUPAC Name(2-chlorophenyl) 2-[2-(dipropylamino)-2-oxoethyl]sulfanylpyridine-3-carboxylate
SMILESCCCN(CCC)C(=O)CSc1ncccc1C(=O)Oc1ccccc1Cl
InChIInChI=1S/C20H23ClN2O3S/c1-3-12-23(13-4-2)18(24)14-27-19-15(8-7-11-22-19)20(25)26-17-10-6-5-9-16(17)21/h5-11H,3-4,12-14H2,1-2H3
InChIKeyUISGSACJOBWOPP-UHFFFAOYSA-N
XLogP4.69
TPSA59.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.94
LogP ≤ 54.69
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 (2-chlorophenyl) 2-[2-(dipropylamino)-2-oxoethyl]sulfanylpyridine-3-carboxylate?
The IUPAC name of (2-chlorophenyl) 2-[2-(dipropylamino)-2-oxoethyl]sulfanylpyridine-3-carboxylate (CID 4296372) is (2-chlorophenyl) 2-[2-(dipropylamino)-2-oxoethyl]sulfanylpyridine-3-carboxylate.
What is the SMILES notation for (2-chlorophenyl) 2-[2-(dipropylamino)-2-oxoethyl]sulfanylpyridine-3-carboxylate?
The canonical SMILES for (2-chlorophenyl) 2-[2-(dipropylamino)-2-oxoethyl]sulfanylpyridine-3-carboxylate is CCCN(CCC)C(=O)CSc1ncccc1C(=O)Oc1ccccc1Cl.
What is the InChIKey of (2-chlorophenyl) 2-[2-(dipropylamino)-2-oxoethyl]sulfanylpyridine-3-carboxylate?
The InChIKey is UISGSACJOBWOPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23ClN2O3S/c1-3-12-23(13-4-2)18(24)14-27-19-15(8-7-11-22-19)20(25)26-17-10-6-5-9-16(17)21/h5-11H,3-4,12-14H2,1-2H3.
What are the key properties of (2-chlorophenyl) 2-[2-(dipropylamino)-2-oxoethyl]sulfanylpyridine-3-carboxylate?
(2-chlorophenyl) 2-[2-(dipropylamino)-2-oxoethyl]sulfanylpyridine-3-carboxylate has a molecular weight of 406.94 g/mol, XLogP of 4.69, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-chlorophenyl) 2-[2-(dipropylamino)-2-oxoethyl]sulfanylpyridine-3-carboxylate is sourced from PubChem (CID 4296372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).