5-(ethylsulfanylmethylamino)-2-(1H-pyrrol-3-yl)-4-[3-(trifluoromethyl)phenyl]furan-3-ol

C18H17F3N2O2S — CID 54229522

IUPAC5-(ethylsulfanylmethylamino)-2-(1H-pyrrol-3-yl)-4-[3-(trifluoromethyl)phenyl]furan-3-ol
SMILESCCSCNc1oc(-c2cc[nH]c2)c(O)c1-c1cccc(C(F)(F)F)c1
InChIInChI=1S/C18H17F3N2O2S/c1-2-26-10-23-17-14(11-4-3-5-13(8-11)18(19,20)21)15(24)16(25-17)12-6-7-22-9-12/h3-9,22-24H,2,10H2,1H3
InChIKeyQIGGFXOOJXCFKM-UHFFFAOYSA-N
MW382.41 g/mol
LogP5.79
Rot. Bonds6

About 5-(ethylsulfanylmethylamino)-2-(1H-pyrrol-3-yl)-4-[3-(trifluoromethyl)phenyl]furan-3-ol

5-(ethylsulfanylmethylamino)-2-(1H-pyrrol-3-yl)-4-[3-(trifluoromethyl)phenyl]furan-3-ol (PubChem CID 54229522) has the molecular formula C18H17F3N2O2S and a molecular weight of 382.41 g/mol. Its IUPAC name is 5-(ethylsulfanylmethylamino)-2-(1H-pyrrol-3-yl)-4-[3-(trifluoromethyl)phenyl]furan-3-ol.

Molecular Properties

Compound Name5-(ethylsulfanylmethylamino)-2-(1H-pyrrol-3-yl)-4-[3-(trifluoromethyl)phenyl]furan-3-ol
PubChem CID54229522
Molecular FormulaC18H17F3N2O2S
Molecular Weight382.41 g/mol
Exact Mass382.10
IUPAC Name5-(ethylsulfanylmethylamino)-2-(1H-pyrrol-3-yl)-4-[3-(trifluoromethyl)phenyl]furan-3-ol
SMILESCCSCNc1oc(-c2cc[nH]c2)c(O)c1-c1cccc(C(F)(F)F)c1
InChIInChI=1S/C18H17F3N2O2S/c1-2-26-10-23-17-14(11-4-3-5-13(8-11)18(19,20)21)15(24)16(25-17)12-6-7-22-9-12/h3-9,22-24H,2,10H2,1H3
InChIKeyQIGGFXOOJXCFKM-UHFFFAOYSA-N
XLogP5.79
TPSA61.19 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.41
LogP ≤ 55.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

5-(2-ethylsulfanylethylamino)-2-methyl-4-[3-(trifluoromethyl)phenyl]furan-3-ol
CID 54110348
methyl 2-[[4-hydroxy-5-phenyl-3-[3-(trifluoromethyl)phenyl]furan-2-yl]amino]butanoate
CID 54518861
2-(2,3-dihydro-1H-pyrrol-4-yl)-5-(ethylsulfanylmethylamino)-4-[3-(trifluoromethyl)phenyl]furan-3-one
CID 70452783
1,3-bis(trifluoromethyl)-2-[3-(trifluoromethyl)phenyl]benzene
CID 57112029
2-butyl-5-(methylamino)-4-[3-(trifluoromethyl)phenyl]thiophen-3-ol
CID 54282882
3,4-bis(4-tert-butylphenyl)-2,5-bis[3-(trifluoromethyl)phenyl]furan
CID 50993914
5-amino-2-propan-2-yl-4-[3-(trifluoromethyl)phenyl]furan-3-ol
CID 54210740
2-(ethoxymethylidene)-5-(ethylsulfanylmethylamino)-4-[3-(trifluoromethyl)phenyl]thiophen-3-one
CID 70441327
5-amino-2-thiophen-2-yl-4-[3-(trifluoromethyl)phenyl]furan-3-ol
CID 54018941
N-[[2-fluoro-5-[3-(trifluoromethyl)phenyl]phenyl]methyl]ethanamine
CID 62587369
4-[4-[3-(trifluoromethyl)phenyl]phenyl]phenol
CID 142750929
N-[[5-[3-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methyl]ethanamine
CID 79484566

Frequently Asked Questions

What is the IUPAC name of 5-(ethylsulfanylmethylamino)-2-(1H-pyrrol-3-yl)-4-[3-(trifluoromethyl)phenyl]furan-3-ol?
The IUPAC name of 5-(ethylsulfanylmethylamino)-2-(1H-pyrrol-3-yl)-4-[3-(trifluoromethyl)phenyl]furan-3-ol (CID 54229522) is 5-(ethylsulfanylmethylamino)-2-(1H-pyrrol-3-yl)-4-[3-(trifluoromethyl)phenyl]furan-3-ol.
What is the SMILES notation for 5-(ethylsulfanylmethylamino)-2-(1H-pyrrol-3-yl)-4-[3-(trifluoromethyl)phenyl]furan-3-ol?
The canonical SMILES for 5-(ethylsulfanylmethylamino)-2-(1H-pyrrol-3-yl)-4-[3-(trifluoromethyl)phenyl]furan-3-ol is CCSCNc1oc(-c2cc[nH]c2)c(O)c1-c1cccc(C(F)(F)F)c1.
What is the InChIKey of 5-(ethylsulfanylmethylamino)-2-(1H-pyrrol-3-yl)-4-[3-(trifluoromethyl)phenyl]furan-3-ol?
The InChIKey is QIGGFXOOJXCFKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17F3N2O2S/c1-2-26-10-23-17-14(11-4-3-5-13(8-11)18(19,20)21)15(24)16(25-17)12-6-7-22-9-12/h3-9,22-24H,2,10H2,1H3.
What are the key properties of 5-(ethylsulfanylmethylamino)-2-(1H-pyrrol-3-yl)-4-[3-(trifluoromethyl)phenyl]furan-3-ol?
5-(ethylsulfanylmethylamino)-2-(1H-pyrrol-3-yl)-4-[3-(trifluoromethyl)phenyl]furan-3-ol has a molecular weight of 382.41 g/mol, XLogP of 5.79, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(ethylsulfanylmethylamino)-2-(1H-pyrrol-3-yl)-4-[3-(trifluoromethyl)phenyl]furan-3-ol is sourced from PubChem (CID 54229522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).