benzyl 6-[[diethyl(oxo)-λ6-sulfanylidene]amino]pyridine-2-carboxylate

C17H20N2O3S — CID 167247737

IUPACbenzyl 6-[[diethyl(oxo)-λ6-sulfanylidene]amino]pyridine-2-carboxylate
SMILESCCS(=O)(CC)=Nc1cccc(C(=O)OCc2ccccc2)n1
InChIInChI=1S/C17H20N2O3S/c1-3-23(21,4-2)19-16-12-8-11-15(18-16)17(20)22-13-14-9-6-5-7-10-14/h5-12H,3-4,13H2,1-2H3
InChIKeyNOMRWQIOWPINFI-UHFFFAOYSA-N
MW332.43 g/mol
LogP3.58
Rot. Bonds6

About benzyl 6-[[diethyl(oxo)-λ6-sulfanylidene]amino]pyridine-2-carboxylate

benzyl 6-[[diethyl(oxo)-λ6-sulfanylidene]amino]pyridine-2-carboxylate (PubChem CID 167247737) has the molecular formula C17H20N2O3S and a molecular weight of 332.43 g/mol. Its IUPAC name is benzyl 6-[[diethyl(oxo)-λ6-sulfanylidene]amino]pyridine-2-carboxylate.

Molecular Properties

Compound Namebenzyl 6-[[diethyl(oxo)-λ6-sulfanylidene]amino]pyridine-2-carboxylate
PubChem CID167247737
Molecular FormulaC17H20N2O3S
Molecular Weight332.43 g/mol
Exact Mass332.12
IUPAC Namebenzyl 6-[[diethyl(oxo)-λ6-sulfanylidene]amino]pyridine-2-carboxylate
SMILESCCS(=O)(CC)=Nc1cccc(C(=O)OCc2ccccc2)n1
InChIInChI=1S/C17H20N2O3S/c1-3-23(21,4-2)19-16-12-8-11-15(18-16)17(20)22-13-14-9-6-5-7-10-14/h5-12H,3-4,13H2,1-2H3
InChIKeyNOMRWQIOWPINFI-UHFFFAOYSA-N
XLogP3.58
TPSA68.62 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.43
LogP ≤ 53.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

benzyl 6-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-5-methylpyridine-2-carboxylate
CID 167248448
bis(pyridin-4-ylmethyl) pyridine-2,6-dicarboxylate
CID 101348093
benzyl 8-(trifluoromethylsulfonyloxy)quinoline-2-carboxylate
CID 87337477
dibenzyl 1-methylimidazole-2,4-dicarboxylate
CID 139429649
dibenzyl 1-propan-2-ylpyrazole-3,5-dicarboxylate
CID 146247812
2-O-butyl 6-O-(3-phenylpropyl) pyridine-2,6-dicarboxylate
CID 91710089
benzyl 2-bromo-1-methylimidazole-4-carboxylate
CID 70980972
benzyl benzoate
CID 2345
dibenzyl 6-[[4,6-bis(phenylmethoxycarbonyl)-1,3,5-triazin-2-yl]diazenyl]-1,3,5-triazine-2,4-dicarboxylate
CID 134286326
benzyl 4,5-dimethyl-1,3-oxazole-2-carboxylate
CID 134511513
benzyl 2-iodo-1,3-thiazole-4-carboxylate
CID 167095055
benzyl pyrene-1-carboxylate
CID 71374749

Frequently Asked Questions

What is the IUPAC name of benzyl 6-[[diethyl(oxo)-λ6-sulfanylidene]amino]pyridine-2-carboxylate?
The IUPAC name of benzyl 6-[[diethyl(oxo)-λ6-sulfanylidene]amino]pyridine-2-carboxylate (CID 167247737) is benzyl 6-[[diethyl(oxo)-λ6-sulfanylidene]amino]pyridine-2-carboxylate.
What is the SMILES notation for benzyl 6-[[diethyl(oxo)-λ6-sulfanylidene]amino]pyridine-2-carboxylate?
The canonical SMILES for benzyl 6-[[diethyl(oxo)-λ6-sulfanylidene]amino]pyridine-2-carboxylate is CCS(=O)(CC)=Nc1cccc(C(=O)OCc2ccccc2)n1.
What is the InChIKey of benzyl 6-[[diethyl(oxo)-λ6-sulfanylidene]amino]pyridine-2-carboxylate?
The InChIKey is NOMRWQIOWPINFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2O3S/c1-3-23(21,4-2)19-16-12-8-11-15(18-16)17(20)22-13-14-9-6-5-7-10-14/h5-12H,3-4,13H2,1-2H3.
What are the key properties of benzyl 6-[[diethyl(oxo)-λ6-sulfanylidene]amino]pyridine-2-carboxylate?
benzyl 6-[[diethyl(oxo)-λ6-sulfanylidene]amino]pyridine-2-carboxylate has a molecular weight of 332.43 g/mol, XLogP of 3.58, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 6-[[diethyl(oxo)-λ6-sulfanylidene]amino]pyridine-2-carboxylate is sourced from PubChem (CID 167247737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).