benzyl 6-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-5-methylpyridine-2-carboxylate

C16H18N2O3S — CID 167248448

IUPACbenzyl 6-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-5-methylpyridine-2-carboxylate
SMILESCc1ccc(C(=O)OCc2ccccc2)nc1N=S(C)(C)=O
InChIInChI=1S/C16H18N2O3S/c1-12-9-10-14(17-15(12)18-22(2,3)20)16(19)21-11-13-7-5-4-6-8-13/h4-10H,11H2,1-3H3
InChIKeyIYYYAKKVNCATRF-UHFFFAOYSA-N
MW318.40 g/mol
LogP3.11
Rot. Bonds4

About benzyl 6-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-5-methylpyridine-2-carboxylate

benzyl 6-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-5-methylpyridine-2-carboxylate (PubChem CID 167248448) has the molecular formula C16H18N2O3S and a molecular weight of 318.40 g/mol. Its IUPAC name is benzyl 6-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-5-methylpyridine-2-carboxylate.

Molecular Properties

Compound Namebenzyl 6-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-5-methylpyridine-2-carboxylate
PubChem CID167248448
Molecular FormulaC16H18N2O3S
Molecular Weight318.40 g/mol
Exact Mass318.10
IUPAC Namebenzyl 6-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-5-methylpyridine-2-carboxylate
SMILESCc1ccc(C(=O)OCc2ccccc2)nc1N=S(C)(C)=O
InChIInChI=1S/C16H18N2O3S/c1-12-9-10-14(17-15(12)18-22(2,3)20)16(19)21-11-13-7-5-4-6-8-13/h4-10H,11H2,1-3H3
InChIKeyIYYYAKKVNCATRF-UHFFFAOYSA-N
XLogP3.11
TPSA68.62 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.40
LogP ≤ 53.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

benzyl 5-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-2-methylbenzoate
CID 167248449
benzyl 6-[[diethyl(oxo)-λ6-sulfanylidene]amino]pyridine-2-carboxylate
CID 167247737
benzyl 3-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-5-methylbenzoate
CID 167248446
ethyl 6-benzyl-5-methylpyridine-2-carboxylate
CID 25194907
dibenzyl 1-methylimidazole-2,4-dicarboxylate
CID 139429649
benzyl 8-(trifluoromethylsulfonyloxy)quinoline-2-carboxylate
CID 87337477
benzyl acetate
CID 8785
benzyl 3,4-dimethyl-1H-pyrrole-2-carboxylate
CID 3459191
(3-methylphenyl)methyl quinoline-2-carboxylate
CID 7813134
(4-phenylphenyl)methyl quinoline-2-carboxylate
CID 4968223
benzyl 2-bromo-1-methylimidazole-4-carboxylate
CID 70980972
dibenzyl 4,6-dimethylpyridine-2,3-dicarboxylate
CID 170190396

Frequently Asked Questions

What is the IUPAC name of benzyl 6-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-5-methylpyridine-2-carboxylate?
The IUPAC name of benzyl 6-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-5-methylpyridine-2-carboxylate (CID 167248448) is benzyl 6-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-5-methylpyridine-2-carboxylate.
What is the SMILES notation for benzyl 6-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-5-methylpyridine-2-carboxylate?
The canonical SMILES for benzyl 6-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-5-methylpyridine-2-carboxylate is Cc1ccc(C(=O)OCc2ccccc2)nc1N=S(C)(C)=O.
What is the InChIKey of benzyl 6-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-5-methylpyridine-2-carboxylate?
The InChIKey is IYYYAKKVNCATRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O3S/c1-12-9-10-14(17-15(12)18-22(2,3)20)16(19)21-11-13-7-5-4-6-8-13/h4-10H,11H2,1-3H3.
What are the key properties of benzyl 6-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-5-methylpyridine-2-carboxylate?
benzyl 6-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-5-methylpyridine-2-carboxylate has a molecular weight of 318.40 g/mol, XLogP of 3.11, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 6-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-5-methylpyridine-2-carboxylate is sourced from PubChem (CID 167248448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).