6-(3-ethylsulfanyl-2,5-dihydroxypyrrol-1-yl)-N-pentylhexanamide

C17H30N2O3S — CID 91060410

IUPAC6-(3-ethylsulfanyl-2,5-dihydroxypyrrol-1-yl)-N-pentylhexanamide
SMILESCCCCCNC(=O)CCCCCn1c(O)cc(SCC)c1O
InChIInChI=1S/C17H30N2O3S/c1-3-5-8-11-18-15(20)10-7-6-9-12-19-16(21)13-14(17(19)22)23-4-2/h13,21-22H,3-12H2,1-2H3,(H,18,20)
InChIKeyMMXKOQIZTAWXHV-UHFFFAOYSA-N
MW342.51 g/mol
LogP3.88
Rot. Bonds12

About 6-(3-ethylsulfanyl-2,5-dihydroxypyrrol-1-yl)-N-pentylhexanamide

6-(3-ethylsulfanyl-2,5-dihydroxypyrrol-1-yl)-N-pentylhexanamide (PubChem CID 91060410) has the molecular formula C17H30N2O3S and a molecular weight of 342.51 g/mol. Its IUPAC name is 6-(3-ethylsulfanyl-2,5-dihydroxypyrrol-1-yl)-N-pentylhexanamide.

Molecular Properties

Compound Name6-(3-ethylsulfanyl-2,5-dihydroxypyrrol-1-yl)-N-pentylhexanamide
PubChem CID91060410
Molecular FormulaC17H30N2O3S
Molecular Weight342.51 g/mol
Exact Mass342.20
IUPAC Name6-(3-ethylsulfanyl-2,5-dihydroxypyrrol-1-yl)-N-pentylhexanamide
SMILESCCCCCNC(=O)CCCCCn1c(O)cc(SCC)c1O
InChIInChI=1S/C17H30N2O3S/c1-3-5-8-11-18-15(20)10-7-6-9-12-19-16(21)13-14(17(19)22)23-4-2/h13,21-22H,3-12H2,1-2H3,(H,18,20)
InChIKeyMMXKOQIZTAWXHV-UHFFFAOYSA-N
XLogP3.88
TPSA74.49 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.51
LogP ≤ 53.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-(3-ethylsulfanyl-2,5-dihydroxypyrrol-1-yl)-N-pentylhexanamide?
The IUPAC name of 6-(3-ethylsulfanyl-2,5-dihydroxypyrrol-1-yl)-N-pentylhexanamide (CID 91060410) is 6-(3-ethylsulfanyl-2,5-dihydroxypyrrol-1-yl)-N-pentylhexanamide.
What is the SMILES notation for 6-(3-ethylsulfanyl-2,5-dihydroxypyrrol-1-yl)-N-pentylhexanamide?
The canonical SMILES for 6-(3-ethylsulfanyl-2,5-dihydroxypyrrol-1-yl)-N-pentylhexanamide is CCCCCNC(=O)CCCCCn1c(O)cc(SCC)c1O.
What is the InChIKey of 6-(3-ethylsulfanyl-2,5-dihydroxypyrrol-1-yl)-N-pentylhexanamide?
The InChIKey is MMXKOQIZTAWXHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H30N2O3S/c1-3-5-8-11-18-15(20)10-7-6-9-12-19-16(21)13-14(17(19)22)23-4-2/h13,21-22H,3-12H2,1-2H3,(H,18,20).
What are the key properties of 6-(3-ethylsulfanyl-2,5-dihydroxypyrrol-1-yl)-N-pentylhexanamide?
6-(3-ethylsulfanyl-2,5-dihydroxypyrrol-1-yl)-N-pentylhexanamide has a molecular weight of 342.51 g/mol, XLogP of 3.88, 12 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-ethylsulfanyl-2,5-dihydroxypyrrol-1-yl)-N-pentylhexanamide is sourced from PubChem (CID 91060410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).