3-(3-ethylsulfanyl-2,5-dihydroxypyrrol-1-yl)-N-(3-methoxybutyl)propanamide

C14H24N2O4S — CID 91484183

IUPAC3-(3-ethylsulfanyl-2,5-dihydroxypyrrol-1-yl)-N-(3-methoxybutyl)propanamide
SMILESCCSc1cc(O)n(CCC(=O)NCCC(C)OC)c1O
InChIInChI=1S/C14H24N2O4S/c1-4-21-11-9-13(18)16(14(11)19)8-6-12(17)15-7-5-10(2)20-3/h9-10,18-19H,4-8H2,1-3H3,(H,15,17)
InChIKeyFPAXWOWLUXAHCP-UHFFFAOYSA-N
MW316.42 g/mol
LogP1.94
Rot. Bonds9

About 3-(3-ethylsulfanyl-2,5-dihydroxypyrrol-1-yl)-N-(3-methoxybutyl)propanamide

3-(3-ethylsulfanyl-2,5-dihydroxypyrrol-1-yl)-N-(3-methoxybutyl)propanamide (PubChem CID 91484183) has the molecular formula C14H24N2O4S and a molecular weight of 316.42 g/mol. Its IUPAC name is 3-(3-ethylsulfanyl-2,5-dihydroxypyrrol-1-yl)-N-(3-methoxybutyl)propanamide.

Molecular Properties

Compound Name3-(3-ethylsulfanyl-2,5-dihydroxypyrrol-1-yl)-N-(3-methoxybutyl)propanamide
PubChem CID91484183
Molecular FormulaC14H24N2O4S
Molecular Weight316.42 g/mol
Exact Mass316.15
IUPAC Name3-(3-ethylsulfanyl-2,5-dihydroxypyrrol-1-yl)-N-(3-methoxybutyl)propanamide
SMILESCCSc1cc(O)n(CCC(=O)NCCC(C)OC)c1O
InChIInChI=1S/C14H24N2O4S/c1-4-21-11-9-13(18)16(14(11)19)8-6-12(17)15-7-5-10(2)20-3/h9-10,18-19H,4-8H2,1-3H3,(H,15,17)
InChIKeyFPAXWOWLUXAHCP-UHFFFAOYSA-N
XLogP1.94
TPSA83.72 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.42
LogP ≤ 51.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-(3-ethylsulfanyl-2,5-dihydroxypyrrol-1-yl)-N-(3-methoxybutyl)propanamide?
The IUPAC name of 3-(3-ethylsulfanyl-2,5-dihydroxypyrrol-1-yl)-N-(3-methoxybutyl)propanamide (CID 91484183) is 3-(3-ethylsulfanyl-2,5-dihydroxypyrrol-1-yl)-N-(3-methoxybutyl)propanamide.
What is the SMILES notation for 3-(3-ethylsulfanyl-2,5-dihydroxypyrrol-1-yl)-N-(3-methoxybutyl)propanamide?
The canonical SMILES for 3-(3-ethylsulfanyl-2,5-dihydroxypyrrol-1-yl)-N-(3-methoxybutyl)propanamide is CCSc1cc(O)n(CCC(=O)NCCC(C)OC)c1O.
What is the InChIKey of 3-(3-ethylsulfanyl-2,5-dihydroxypyrrol-1-yl)-N-(3-methoxybutyl)propanamide?
The InChIKey is FPAXWOWLUXAHCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24N2O4S/c1-4-21-11-9-13(18)16(14(11)19)8-6-12(17)15-7-5-10(2)20-3/h9-10,18-19H,4-8H2,1-3H3,(H,15,17).
What are the key properties of 3-(3-ethylsulfanyl-2,5-dihydroxypyrrol-1-yl)-N-(3-methoxybutyl)propanamide?
3-(3-ethylsulfanyl-2,5-dihydroxypyrrol-1-yl)-N-(3-methoxybutyl)propanamide has a molecular weight of 316.42 g/mol, XLogP of 1.94, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-ethylsulfanyl-2,5-dihydroxypyrrol-1-yl)-N-(3-methoxybutyl)propanamide is sourced from PubChem (CID 91484183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).