(3-methoxycarbonylfuran-2-yl)methyl 2-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfanylpyridine-3-carboxylate

C22H18N2O8S — CID 24621778

IUPAC(3-methoxycarbonylfuran-2-yl)methyl 2-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfanylpyridine-3-carboxylate
SMILESCOC(=O)c1ccoc1COC(=O)c1cccnc1SCC(=O)Nc1ccc2c(c1)OCO2
InChIInChI=1S/C22H18N2O8S/c1-28-21(26)14-6-8-29-18(14)10-30-22(27)15-3-2-7-23-20(15)33-11-19(25)24-13-4-5-16-17(9-13)32-12-31-16/h2-9H,10-12H2,1H3,(H,24,25)
InChIKeyAQGBELUDMQCCKK-UHFFFAOYSA-N
MW470.46 g/mol
LogP3.28
Rot. Bonds8

About (3-methoxycarbonylfuran-2-yl)methyl 2-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfanylpyridine-3-carboxylate

(3-methoxycarbonylfuran-2-yl)methyl 2-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfanylpyridine-3-carboxylate (PubChem CID 24621778) has the molecular formula C22H18N2O8S and a molecular weight of 470.46 g/mol. Its IUPAC name is (3-methoxycarbonylfuran-2-yl)methyl 2-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfanylpyridine-3-carboxylate.

Molecular Properties

Compound Name(3-methoxycarbonylfuran-2-yl)methyl 2-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfanylpyridine-3-carboxylate
PubChem CID24621778
Molecular FormulaC22H18N2O8S
Molecular Weight470.46 g/mol
Exact Mass470.08
IUPAC Name(3-methoxycarbonylfuran-2-yl)methyl 2-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfanylpyridine-3-carboxylate
SMILESCOC(=O)c1ccoc1COC(=O)c1cccnc1SCC(=O)Nc1ccc2c(c1)OCO2
InChIInChI=1S/C22H18N2O8S/c1-28-21(26)14-6-8-29-18(14)10-30-22(27)15-3-2-7-23-20(15)33-11-19(25)24-13-4-5-16-17(9-13)32-12-31-16/h2-9H,10-12H2,1H3,(H,24,25)
InChIKeyAQGBELUDMQCCKK-UHFFFAOYSA-N
XLogP3.28
TPSA126.19 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.46
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Related Compounds

methyl 2-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfanylpyridine-3-carboxylate
CID 42965935
[2-(butylamino)-2-oxoethyl] 2-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfanylpyridine-3-carboxylate
CID 3654559
(5-thiophen-2-yl-1,2-oxazol-3-yl)methyl 2-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfanylpyridine-3-carboxylate
CID 55405219
(2-methoxy-4-methoxycarbonylphenyl) 2-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfanylpyridine-3-carboxylate
CID 55340588
(3-phenyl-1,2,4-oxadiazol-5-yl)methyl 2-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfanylpyridine-3-carboxylate
CID 16501811
2-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfanyl-N-(2,3-dihydro-1,4-benzodioxin-6-yl)pyridine-3-carboxamide
CID 4795088
[2-(2-methylpropylcarbamoylamino)-2-oxoethyl] 2-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfanylpyridine-3-carboxylate
CID 16501777
[2-[(2-fluorophenyl)methylamino]-2-oxoethyl] 2-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfanylpyridine-3-carboxylate
CID 27953399
[(2S)-1-(4-ethylanilino)-1-oxopropan-2-yl] 2-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfanylpyridine-3-carboxylate
CID 2083844
[2-(4-bromo-2-fluoroanilino)-2-oxoethyl] 2-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfanylpyridine-3-carboxylate
CID 2457826
[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl] 2-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfanylpyridine-3-carboxylate
CID 16501758
2-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfanyl-N-(2,5-dimethoxyphenyl)pyridine-3-carboxamide
CID 43009912

Frequently Asked Questions

What is the IUPAC name of (3-methoxycarbonylfuran-2-yl)methyl 2-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfanylpyridine-3-carboxylate?
The IUPAC name of (3-methoxycarbonylfuran-2-yl)methyl 2-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfanylpyridine-3-carboxylate (CID 24621778) is (3-methoxycarbonylfuran-2-yl)methyl 2-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfanylpyridine-3-carboxylate.
What is the SMILES notation for (3-methoxycarbonylfuran-2-yl)methyl 2-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfanylpyridine-3-carboxylate?
The canonical SMILES for (3-methoxycarbonylfuran-2-yl)methyl 2-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfanylpyridine-3-carboxylate is COC(=O)c1ccoc1COC(=O)c1cccnc1SCC(=O)Nc1ccc2c(c1)OCO2.
What is the InChIKey of (3-methoxycarbonylfuran-2-yl)methyl 2-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfanylpyridine-3-carboxylate?
The InChIKey is AQGBELUDMQCCKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18N2O8S/c1-28-21(26)14-6-8-29-18(14)10-30-22(27)15-3-2-7-23-20(15)33-11-19(25)24-13-4-5-16-17(9-13)32-12-31-16/h2-9H,10-12H2,1H3,(H,24,25).
What are the key properties of (3-methoxycarbonylfuran-2-yl)methyl 2-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfanylpyridine-3-carboxylate?
(3-methoxycarbonylfuran-2-yl)methyl 2-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfanylpyridine-3-carboxylate has a molecular weight of 470.46 g/mol, XLogP of 3.28, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methoxycarbonylfuran-2-yl)methyl 2-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfanylpyridine-3-carboxylate is sourced from PubChem (CID 24621778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).