[2-[[(1S)-1-(furan-2-yl)ethyl]amino]-2-oxoethyl] 2-(2-chlorophenyl)sulfanylpyridine-3-carboxylate

C20H17ClN2O4S — CID 8887492

IUPAC[2-[[(1S)-1-(furan-2-yl)ethyl]amino]-2-oxoethyl] 2-(2-chlorophenyl)sulfanylpyridine-3-carboxylate
SMILESC[C@H](NC(=O)COC(=O)c1cccnc1Sc1ccccc1Cl)c1ccco1
InChIInChI=1S/C20H17ClN2O4S/c1-13(16-8-5-11-26-16)23-18(24)12-27-20(25)14-6-4-10-22-19(14)28-17-9-3-2-7-15(17)21/h2-11,13H,12H2,1H3,(H,23,24)/t13-/m0/s1
InChIKeyGIHNDYYKQCAWHM-ZDUSSCGKSA-N
MW416.89 g/mol
LogP4.51
Rot. Bonds7

About [2-[[(1S)-1-(furan-2-yl)ethyl]amino]-2-oxoethyl] 2-(2-chlorophenyl)sulfanylpyridine-3-carboxylate

[2-[[(1S)-1-(furan-2-yl)ethyl]amino]-2-oxoethyl] 2-(2-chlorophenyl)sulfanylpyridine-3-carboxylate (PubChem CID 8887492) has the molecular formula C20H17ClN2O4S and a molecular weight of 416.89 g/mol. Its IUPAC name is [2-[[(1S)-1-(furan-2-yl)ethyl]amino]-2-oxoethyl] 2-(2-chlorophenyl)sulfanylpyridine-3-carboxylate.

Molecular Properties

Compound Name[2-[[(1S)-1-(furan-2-yl)ethyl]amino]-2-oxoethyl] 2-(2-chlorophenyl)sulfanylpyridine-3-carboxylate
PubChem CID8887492
Molecular FormulaC20H17ClN2O4S
Molecular Weight416.89 g/mol
Exact Mass416.06
IUPAC Name[2-[[(1S)-1-(furan-2-yl)ethyl]amino]-2-oxoethyl] 2-(2-chlorophenyl)sulfanylpyridine-3-carboxylate
SMILESC[C@H](NC(=O)COC(=O)c1cccnc1Sc1ccccc1Cl)c1ccco1
InChIInChI=1S/C20H17ClN2O4S/c1-13(16-8-5-11-26-16)23-18(24)12-27-20(25)14-6-4-10-22-19(14)28-17-9-3-2-7-15(17)21/h2-11,13H,12H2,1H3,(H,23,24)/t13-/m0/s1
InChIKeyGIHNDYYKQCAWHM-ZDUSSCGKSA-N
XLogP4.51
TPSA81.43 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.89
LogP ≤ 54.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [2-[[(1S)-1-(furan-2-yl)ethyl]amino]-2-oxoethyl] 2-(2-chlorophenyl)sulfanylpyridine-3-carboxylate with MolForge

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Related Compounds

[2-[[(1R)-1-cyclopropylethyl]amino]-2-oxoethyl] 2-(2-chlorophenyl)sulfanylpyridine-3-carboxylate
CID 8887489
(2-amino-2-oxoethyl) 2-(2-chlorophenyl)sulfanylpyridine-3-carboxylate
CID 7773797
[2-oxo-2-(propylcarbamoylamino)ethyl] 2-(2-chlorophenyl)sulfanylpyridine-3-carboxylate
CID 7773784
[2-[[(1S)-1-(furan-2-yl)ethyl]amino]-2-oxoethyl] 2-ethoxybenzoate
CID 9197604
2-(2-chlorophenoxy)-N-[(1R)-1-(furan-2-yl)ethyl]acetamide
CID 9011821
[2-[[(1R)-1-(furan-2-yl)ethyl]amino]-2-oxoethyl] 4-chloro-2-hydroxybenzoate
CID 9342611
[2-[[(1R)-1-(furan-2-yl)ethyl]amino]-2-oxoethyl] 5-chloro-2-hydroxybenzoate
CID 9286441
[2-[[(1R)-1-(furan-2-yl)ethyl]amino]-2-oxoethyl] 2-(2-phenoxyethoxy)benzoate
CID 9492458
[2-[[(1R)-1-(furan-2-yl)ethyl]amino]-2-oxoethyl] 2,5-dimethylbenzoate
CID 9229107
[2-[1-(2,4-dichlorophenyl)ethylamino]-2-oxoethyl] 2-methylsulfanylpyridine-3-carboxylate
CID 42978722
[2-oxo-2-(1-phenylethylamino)ethyl] 2-(difluoromethylsulfanyl)pyridine-3-carboxylate
CID 18195043
[2-[[(1R)-1-(furan-2-yl)ethyl]amino]-2-oxoethyl] 2,5-dimethylthiophene-3-carboxylate
CID 8644747

Frequently Asked Questions

What is the IUPAC name of [2-[[(1S)-1-(furan-2-yl)ethyl]amino]-2-oxoethyl] 2-(2-chlorophenyl)sulfanylpyridine-3-carboxylate?
The IUPAC name of [2-[[(1S)-1-(furan-2-yl)ethyl]amino]-2-oxoethyl] 2-(2-chlorophenyl)sulfanylpyridine-3-carboxylate (CID 8887492) is [2-[[(1S)-1-(furan-2-yl)ethyl]amino]-2-oxoethyl] 2-(2-chlorophenyl)sulfanylpyridine-3-carboxylate.
What is the SMILES notation for [2-[[(1S)-1-(furan-2-yl)ethyl]amino]-2-oxoethyl] 2-(2-chlorophenyl)sulfanylpyridine-3-carboxylate?
The canonical SMILES for [2-[[(1S)-1-(furan-2-yl)ethyl]amino]-2-oxoethyl] 2-(2-chlorophenyl)sulfanylpyridine-3-carboxylate is C[C@H](NC(=O)COC(=O)c1cccnc1Sc1ccccc1Cl)c1ccco1.
What is the InChIKey of [2-[[(1S)-1-(furan-2-yl)ethyl]amino]-2-oxoethyl] 2-(2-chlorophenyl)sulfanylpyridine-3-carboxylate?
The InChIKey is GIHNDYYKQCAWHM-ZDUSSCGKSA-N. The full InChI is InChI=1S/C20H17ClN2O4S/c1-13(16-8-5-11-26-16)23-18(24)12-27-20(25)14-6-4-10-22-19(14)28-17-9-3-2-7-15(17)21/h2-11,13H,12H2,1H3,(H,23,24)/t13-/m0/s1.
What are the key properties of [2-[[(1S)-1-(furan-2-yl)ethyl]amino]-2-oxoethyl] 2-(2-chlorophenyl)sulfanylpyridine-3-carboxylate?
[2-[[(1S)-1-(furan-2-yl)ethyl]amino]-2-oxoethyl] 2-(2-chlorophenyl)sulfanylpyridine-3-carboxylate has a molecular weight of 416.89 g/mol, XLogP of 4.51, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(1S)-1-(furan-2-yl)ethyl]amino]-2-oxoethyl] 2-(2-chlorophenyl)sulfanylpyridine-3-carboxylate is sourced from PubChem (CID 8887492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).