4-[[(Z)-2-amino-2-(3,4,5-trifluorophenyl)ethenyl]amino]-2-(4-chlorothiophen-2-yl)sulfanyl-6-(hydroxymethyl)oxane-3,5-diol

C18H18ClF3N2O4S2 — CID 145128886

IUPAC4-[[(Z)-2-amino-2-(3,4,5-trifluorophenyl)ethenyl]amino]-2-(4-chlorothiophen-2-yl)sulfanyl-6-(hydroxymethyl)oxane-3,5-diol
SMILESN/C(=C\NC1C(O)C(CO)OC(Sc2cc(Cl)cs2)C1O)c1cc(F)c(F)c(F)c1
InChIInChI=1S/C18H18ClF3N2O4S2/c19-8-3-13(29-6-8)30-18-17(27)15(16(26)12(5-25)28-18)24-4-11(23)7-1-9(20)14(22)10(21)2-7/h1-4,6,12,15-18,24-27H,5,23H2/b11-4-
InChIKeyQOMJECAFRUYZLY-WCIBSUBMSA-N
MW482.93 g/mol
LogP2.27
Rot. Bonds6

About 4-[[(Z)-2-amino-2-(3,4,5-trifluorophenyl)ethenyl]amino]-2-(4-chlorothiophen-2-yl)sulfanyl-6-(hydroxymethyl)oxane-3,5-diol

4-[[(Z)-2-amino-2-(3,4,5-trifluorophenyl)ethenyl]amino]-2-(4-chlorothiophen-2-yl)sulfanyl-6-(hydroxymethyl)oxane-3,5-diol (PubChem CID 145128886) has the molecular formula C18H18ClF3N2O4S2 and a molecular weight of 482.93 g/mol. Its IUPAC name is 4-[[(Z)-2-amino-2-(3,4,5-trifluorophenyl)ethenyl]amino]-2-(4-chlorothiophen-2-yl)sulfanyl-6-(hydroxymethyl)oxane-3,5-diol.

Molecular Properties

Compound Name4-[[(Z)-2-amino-2-(3,4,5-trifluorophenyl)ethenyl]amino]-2-(4-chlorothiophen-2-yl)sulfanyl-6-(hydroxymethyl)oxane-3,5-diol
PubChem CID145128886
Molecular FormulaC18H18ClF3N2O4S2
Molecular Weight482.93 g/mol
Exact Mass482.03
IUPAC Name4-[[(Z)-2-amino-2-(3,4,5-trifluorophenyl)ethenyl]amino]-2-(4-chlorothiophen-2-yl)sulfanyl-6-(hydroxymethyl)oxane-3,5-diol
SMILESN/C(=C\NC1C(O)C(CO)OC(Sc2cc(Cl)cs2)C1O)c1cc(F)c(F)c(F)c1
InChIInChI=1S/C18H18ClF3N2O4S2/c19-8-3-13(29-6-8)30-18-17(27)15(16(26)12(5-25)28-18)24-4-11(23)7-1-9(20)14(22)10(21)2-7/h1-4,6,12,15-18,24-27H,5,23H2/b11-4-
InChIKeyQOMJECAFRUYZLY-WCIBSUBMSA-N
XLogP2.27
TPSA107.97 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.93
LogP ≤ 52.27
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[[(Z)-2-amino-2-(3,4,5-trifluorophenyl)ethenyl]amino]-2-(4-chlorothiophen-2-yl)sulfanyl-6-(hydroxymethyl)oxane-3,5-diol?
The IUPAC name of 4-[[(Z)-2-amino-2-(3,4,5-trifluorophenyl)ethenyl]amino]-2-(4-chlorothiophen-2-yl)sulfanyl-6-(hydroxymethyl)oxane-3,5-diol (CID 145128886) is 4-[[(Z)-2-amino-2-(3,4,5-trifluorophenyl)ethenyl]amino]-2-(4-chlorothiophen-2-yl)sulfanyl-6-(hydroxymethyl)oxane-3,5-diol.
What is the SMILES notation for 4-[[(Z)-2-amino-2-(3,4,5-trifluorophenyl)ethenyl]amino]-2-(4-chlorothiophen-2-yl)sulfanyl-6-(hydroxymethyl)oxane-3,5-diol?
The canonical SMILES for 4-[[(Z)-2-amino-2-(3,4,5-trifluorophenyl)ethenyl]amino]-2-(4-chlorothiophen-2-yl)sulfanyl-6-(hydroxymethyl)oxane-3,5-diol is N/C(=C\NC1C(O)C(CO)OC(Sc2cc(Cl)cs2)C1O)c1cc(F)c(F)c(F)c1.
What is the InChIKey of 4-[[(Z)-2-amino-2-(3,4,5-trifluorophenyl)ethenyl]amino]-2-(4-chlorothiophen-2-yl)sulfanyl-6-(hydroxymethyl)oxane-3,5-diol?
The InChIKey is QOMJECAFRUYZLY-WCIBSUBMSA-N. The full InChI is InChI=1S/C18H18ClF3N2O4S2/c19-8-3-13(29-6-8)30-18-17(27)15(16(26)12(5-25)28-18)24-4-11(23)7-1-9(20)14(22)10(21)2-7/h1-4,6,12,15-18,24-27H,5,23H2/b11-4-.
What are the key properties of 4-[[(Z)-2-amino-2-(3,4,5-trifluorophenyl)ethenyl]amino]-2-(4-chlorothiophen-2-yl)sulfanyl-6-(hydroxymethyl)oxane-3,5-diol?
4-[[(Z)-2-amino-2-(3,4,5-trifluorophenyl)ethenyl]amino]-2-(4-chlorothiophen-2-yl)sulfanyl-6-(hydroxymethyl)oxane-3,5-diol has a molecular weight of 482.93 g/mol, XLogP of 2.27, 6 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(Z)-2-amino-2-(3,4,5-trifluorophenyl)ethenyl]amino]-2-(4-chlorothiophen-2-yl)sulfanyl-6-(hydroxymethyl)oxane-3,5-diol is sourced from PubChem (CID 145128886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).