propan-2-yl 2-[2-(N-methylanilino)-2-oxoethyl]sulfanylpyridine-3-carboxylate

C18H20N2O3S — CID 5226411

IUPACpropan-2-yl 2-[2-(N-methylanilino)-2-oxoethyl]sulfanylpyridine-3-carboxylate
SMILESCC(C)OC(=O)c1cccnc1SCC(=O)N(C)c1ccccc1
InChIInChI=1S/C18H20N2O3S/c1-13(2)23-18(22)15-10-7-11-19-17(15)24-12-16(21)20(3)14-8-5-4-6-9-14/h4-11,13H,12H2,1-3H3
InChIKeySVFIJODYLOVXTG-UHFFFAOYSA-N
MW344.44 g/mol
LogP3.40
Rot. Bonds6

About propan-2-yl 2-[2-(N-methylanilino)-2-oxoethyl]sulfanylpyridine-3-carboxylate

propan-2-yl 2-[2-(N-methylanilino)-2-oxoethyl]sulfanylpyridine-3-carboxylate (PubChem CID 5226411) has the molecular formula C18H20N2O3S and a molecular weight of 344.44 g/mol. Its IUPAC name is propan-2-yl 2-[2-(N-methylanilino)-2-oxoethyl]sulfanylpyridine-3-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 2-[2-(N-methylanilino)-2-oxoethyl]sulfanylpyridine-3-carboxylate
PubChem CID5226411
Molecular FormulaC18H20N2O3S
Molecular Weight344.44 g/mol
Exact Mass344.12
IUPAC Namepropan-2-yl 2-[2-(N-methylanilino)-2-oxoethyl]sulfanylpyridine-3-carboxylate
SMILESCC(C)OC(=O)c1cccnc1SCC(=O)N(C)c1ccccc1
InChIInChI=1S/C18H20N2O3S/c1-13(2)23-18(22)15-10-7-11-19-17(15)24-12-16(21)20(3)14-8-5-4-6-9-14/h4-11,13H,12H2,1-3H3
InChIKeySVFIJODYLOVXTG-UHFFFAOYSA-N
XLogP3.40
TPSA59.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.44
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-[2-(N-methylanilino)-2-oxoethyl]sulfanylpyridine-3-carboxylate?
The IUPAC name of propan-2-yl 2-[2-(N-methylanilino)-2-oxoethyl]sulfanylpyridine-3-carboxylate (CID 5226411) is propan-2-yl 2-[2-(N-methylanilino)-2-oxoethyl]sulfanylpyridine-3-carboxylate.
What is the SMILES notation for propan-2-yl 2-[2-(N-methylanilino)-2-oxoethyl]sulfanylpyridine-3-carboxylate?
The canonical SMILES for propan-2-yl 2-[2-(N-methylanilino)-2-oxoethyl]sulfanylpyridine-3-carboxylate is CC(C)OC(=O)c1cccnc1SCC(=O)N(C)c1ccccc1.
What is the InChIKey of propan-2-yl 2-[2-(N-methylanilino)-2-oxoethyl]sulfanylpyridine-3-carboxylate?
The InChIKey is SVFIJODYLOVXTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2O3S/c1-13(2)23-18(22)15-10-7-11-19-17(15)24-12-16(21)20(3)14-8-5-4-6-9-14/h4-11,13H,12H2,1-3H3.
What are the key properties of propan-2-yl 2-[2-(N-methylanilino)-2-oxoethyl]sulfanylpyridine-3-carboxylate?
propan-2-yl 2-[2-(N-methylanilino)-2-oxoethyl]sulfanylpyridine-3-carboxylate has a molecular weight of 344.44 g/mol, XLogP of 3.40, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 2-[2-(N-methylanilino)-2-oxoethyl]sulfanylpyridine-3-carboxylate is sourced from PubChem (CID 5226411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).