[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl] 2-phenylsulfanylpyridine-3-carboxylate

C21H20N2O3S — CID 16515027

IUPAC[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl] 2-phenylsulfanylpyridine-3-carboxylate
SMILESCc1cc(C(=O)COC(=O)c2cccnc2Sc2ccccc2)c(C)n1C
InChIInChI=1S/C21H20N2O3S/c1-14-12-18(15(2)23(14)3)19(24)13-26-21(25)17-10-7-11-22-20(17)27-16-8-5-4-6-9-16/h4-12H,13H2,1-3H3
InChIKeySFEBDFCZCPTLRQ-UHFFFAOYSA-N
MW380.47 g/mol
LogP4.23
Rot. Bonds6

About [2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl] 2-phenylsulfanylpyridine-3-carboxylate

[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl] 2-phenylsulfanylpyridine-3-carboxylate (PubChem CID 16515027) has the molecular formula C21H20N2O3S and a molecular weight of 380.47 g/mol. Its IUPAC name is [2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl] 2-phenylsulfanylpyridine-3-carboxylate.

Molecular Properties

Compound Name[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl] 2-phenylsulfanylpyridine-3-carboxylate
PubChem CID16515027
Molecular FormulaC21H20N2O3S
Molecular Weight380.47 g/mol
Exact Mass380.12
IUPAC Name[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl] 2-phenylsulfanylpyridine-3-carboxylate
SMILESCc1cc(C(=O)COC(=O)c2cccnc2Sc2ccccc2)c(C)n1C
InChIInChI=1S/C21H20N2O3S/c1-14-12-18(15(2)23(14)3)19(24)13-26-21(25)17-10-7-11-22-20(17)27-16-8-5-4-6-9-16/h4-12H,13H2,1-3H3
InChIKeySFEBDFCZCPTLRQ-UHFFFAOYSA-N
XLogP4.23
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.47
LogP ≤ 54.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl] 2-phenylsulfanylpyridine-3-carboxylate?
The IUPAC name of [2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl] 2-phenylsulfanylpyridine-3-carboxylate (CID 16515027) is [2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl] 2-phenylsulfanylpyridine-3-carboxylate.
What is the SMILES notation for [2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl] 2-phenylsulfanylpyridine-3-carboxylate?
The canonical SMILES for [2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl] 2-phenylsulfanylpyridine-3-carboxylate is Cc1cc(C(=O)COC(=O)c2cccnc2Sc2ccccc2)c(C)n1C.
What is the InChIKey of [2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl] 2-phenylsulfanylpyridine-3-carboxylate?
The InChIKey is SFEBDFCZCPTLRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N2O3S/c1-14-12-18(15(2)23(14)3)19(24)13-26-21(25)17-10-7-11-22-20(17)27-16-8-5-4-6-9-16/h4-12H,13H2,1-3H3.
What are the key properties of [2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl] 2-phenylsulfanylpyridine-3-carboxylate?
[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl] 2-phenylsulfanylpyridine-3-carboxylate has a molecular weight of 380.47 g/mol, XLogP of 4.23, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl] 2-phenylsulfanylpyridine-3-carboxylate is sourced from PubChem (CID 16515027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).