ethyl 2-[2-(benzylamino)-2-oxoethyl]sulfanylpyridine-3-carboxylate

C17H18N2O3S — CID 3632171

IUPACethyl 2-[2-(benzylamino)-2-oxoethyl]sulfanylpyridine-3-carboxylate
SMILESCCOC(=O)c1cccnc1SCC(=O)NCc1ccccc1
InChIInChI=1S/C17H18N2O3S/c1-2-22-17(21)14-9-6-10-18-16(14)23-12-15(20)19-11-13-7-4-3-5-8-13/h3-10H,2,11-12H2,1H3,(H,19,20)
InChIKeyBHDHGAFKUZSJQQ-UHFFFAOYSA-N
MW330.41 g/mol
LogP2.67
Rot. Bonds7

About ethyl 2-[2-(benzylamino)-2-oxoethyl]sulfanylpyridine-3-carboxylate

ethyl 2-[2-(benzylamino)-2-oxoethyl]sulfanylpyridine-3-carboxylate (PubChem CID 3632171) has the molecular formula C17H18N2O3S and a molecular weight of 330.41 g/mol. Its IUPAC name is ethyl 2-[2-(benzylamino)-2-oxoethyl]sulfanylpyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[2-(benzylamino)-2-oxoethyl]sulfanylpyridine-3-carboxylate
PubChem CID3632171
Molecular FormulaC17H18N2O3S
Molecular Weight330.41 g/mol
Exact Mass330.10
IUPAC Nameethyl 2-[2-(benzylamino)-2-oxoethyl]sulfanylpyridine-3-carboxylate
SMILESCCOC(=O)c1cccnc1SCC(=O)NCc1ccccc1
InChIInChI=1S/C17H18N2O3S/c1-2-22-17(21)14-9-6-10-18-16(14)23-12-15(20)19-11-13-7-4-3-5-8-13/h3-10H,2,11-12H2,1H3,(H,19,20)
InChIKeyBHDHGAFKUZSJQQ-UHFFFAOYSA-N
XLogP2.67
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.41
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-(benzylamino)-2-oxoethyl]sulfanylpyridine-3-carboxylate?
The IUPAC name of ethyl 2-[2-(benzylamino)-2-oxoethyl]sulfanylpyridine-3-carboxylate (CID 3632171) is ethyl 2-[2-(benzylamino)-2-oxoethyl]sulfanylpyridine-3-carboxylate.
What is the SMILES notation for ethyl 2-[2-(benzylamino)-2-oxoethyl]sulfanylpyridine-3-carboxylate?
The canonical SMILES for ethyl 2-[2-(benzylamino)-2-oxoethyl]sulfanylpyridine-3-carboxylate is CCOC(=O)c1cccnc1SCC(=O)NCc1ccccc1.
What is the InChIKey of ethyl 2-[2-(benzylamino)-2-oxoethyl]sulfanylpyridine-3-carboxylate?
The InChIKey is BHDHGAFKUZSJQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2O3S/c1-2-22-17(21)14-9-6-10-18-16(14)23-12-15(20)19-11-13-7-4-3-5-8-13/h3-10H,2,11-12H2,1H3,(H,19,20).
What are the key properties of ethyl 2-[2-(benzylamino)-2-oxoethyl]sulfanylpyridine-3-carboxylate?
ethyl 2-[2-(benzylamino)-2-oxoethyl]sulfanylpyridine-3-carboxylate has a molecular weight of 330.41 g/mol, XLogP of 2.67, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-(benzylamino)-2-oxoethyl]sulfanylpyridine-3-carboxylate is sourced from PubChem (CID 3632171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).