(E)-3-(4-tert-butylphenyl)-N-(furan-2-ylmethyl)-3-hydroxy-2-[3-(hydroxymethyl)pyridin-1-ium-1-yl]prop-2-enethioamide

C24H27N2O3S+ — CID 135982722

IUPAC(E)-3-(4-tert-butylphenyl)-N-(furan-2-ylmethyl)-3-hydroxy-2-[3-(hydroxymethyl)pyridin-1-ium-1-yl]prop-2-enethioamide
SMILESCC(C)(C)c1ccc(/C(O)=C(/C(=S)NCc2ccco2)[n+]2cccc(CO)c2)cc1
InChIInChI=1S/C24H26N2O3S/c1-24(2,3)19-10-8-18(9-11-19)22(28)21(26-12-4-6-17(15-26)16-27)23(30)25-14-20-7-5-13-29-20/h4-13,15,27H,14,16H2,1-3H3,(H-,25,28,30)/p+1
InChIKeyCJEQXZQPRQURBD-UHFFFAOYSA-O
MW423.56 g/mol
LogP4.36
Rot. Bonds6

About (E)-3-(4-tert-butylphenyl)-N-(furan-2-ylmethyl)-3-hydroxy-2-[3-(hydroxymethyl)pyridin-1-ium-1-yl]prop-2-enethioamide

(E)-3-(4-tert-butylphenyl)-N-(furan-2-ylmethyl)-3-hydroxy-2-[3-(hydroxymethyl)pyridin-1-ium-1-yl]prop-2-enethioamide (PubChem CID 135982722) has the molecular formula C24H27N2O3S+ and a molecular weight of 423.56 g/mol. Its IUPAC name is (E)-3-(4-tert-butylphenyl)-N-(furan-2-ylmethyl)-3-hydroxy-2-[3-(hydroxymethyl)pyridin-1-ium-1-yl]prop-2-enethioamide.

Molecular Properties

Compound Name(E)-3-(4-tert-butylphenyl)-N-(furan-2-ylmethyl)-3-hydroxy-2-[3-(hydroxymethyl)pyridin-1-ium-1-yl]prop-2-enethioamide
PubChem CID135982722
Molecular FormulaC24H27N2O3S+
Molecular Weight423.56 g/mol
Exact Mass423.17
IUPAC Name(E)-3-(4-tert-butylphenyl)-N-(furan-2-ylmethyl)-3-hydroxy-2-[3-(hydroxymethyl)pyridin-1-ium-1-yl]prop-2-enethioamide
SMILESCC(C)(C)c1ccc(/C(O)=C(/C(=S)NCc2ccco2)[n+]2cccc(CO)c2)cc1
InChIInChI=1S/C24H26N2O3S/c1-24(2,3)19-10-8-18(9-11-19)22(28)21(26-12-4-6-17(15-26)16-27)23(30)25-14-20-7-5-13-29-20/h4-13,15,27H,14,16H2,1-3H3,(H-,25,28,30)/p+1
InChIKeyCJEQXZQPRQURBD-UHFFFAOYSA-O
XLogP4.36
TPSA69.51 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.56
LogP ≤ 54.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

(E)-3-(4-tert-butylphenyl)-N-(furan-2-ylmethyl)-3-hydroxy-2-pyridin-1-ium-1-ylprop-2-enethioamide
CID 135501973
(E)-3-(4-chlorophenyl)-N-(furan-2-ylmethyl)-3-hydroxy-2-pyridin-1-ium-1-ylprop-2-enethioamide
CID 135982805
(Z)-N-benzyl-2-(4-tert-butylpyridin-1-ium-1-yl)-3-(4-fluorophenyl)-3-hydroxyprop-2-enethioamide
CID 135984228
3-(4-chlorophenyl)-3-hydroxy-2-[3-(hydroxymethyl)pyridin-1-ium-1-yl]-N-phenylprop-2-enethioamide
CID 135761465
N-(furan-2-ylmethyl)-3-hydroxy-3-(4-methyl-3-nitrophenyl)-2-pyridin-1-ium-1-ylprop-2-enethioamide
CID 135473649
(Z)-N-(furan-2-ylmethyl)-3-hydroxy-3-(4-methyl-3-nitrophenyl)-2-pyridin-1-ium-1-ylprop-2-enethioamide
CID 135883713
(E)-1-(2-chlorophenyl)-3-(furan-2-ylmethylamino)-2-(3-methylpyridin-1-ium-1-yl)-3-sulfanylideneprop-1-en-1-olate
CID 6160947
N-benzyl-3-(3,4-dimethylphenyl)-3-hydroxy-2-(3-methylpyridin-1-ium-1-yl)prop-2-enethioamide
CID 135470193
4-(4-tert-butylphenyl)-N-(furan-2-ylmethyl)-4-oxobutanamide
CID 110297954
N-(furan-2-ylmethyl)-2,2-dimethylpropanethioamide
CID 58911707
(E)-N-(4-chlorophenyl)-3-hydroxy-2-[3-(hydroxymethyl)pyridin-1-ium-1-yl]-3-(4-nitrophenyl)prop-2-enethioamide
CID 135982770
(E)-1-(2-bromophenyl)-3-(furan-2-ylmethylamino)-2-pyridin-1-ium-1-yl-3-sulfanylideneprop-1-en-1-olate
CID 6182704

Frequently Asked Questions

What is the IUPAC name of (E)-3-(4-tert-butylphenyl)-N-(furan-2-ylmethyl)-3-hydroxy-2-[3-(hydroxymethyl)pyridin-1-ium-1-yl]prop-2-enethioamide?
The IUPAC name of (E)-3-(4-tert-butylphenyl)-N-(furan-2-ylmethyl)-3-hydroxy-2-[3-(hydroxymethyl)pyridin-1-ium-1-yl]prop-2-enethioamide (CID 135982722) is (E)-3-(4-tert-butylphenyl)-N-(furan-2-ylmethyl)-3-hydroxy-2-[3-(hydroxymethyl)pyridin-1-ium-1-yl]prop-2-enethioamide.
What is the SMILES notation for (E)-3-(4-tert-butylphenyl)-N-(furan-2-ylmethyl)-3-hydroxy-2-[3-(hydroxymethyl)pyridin-1-ium-1-yl]prop-2-enethioamide?
The canonical SMILES for (E)-3-(4-tert-butylphenyl)-N-(furan-2-ylmethyl)-3-hydroxy-2-[3-(hydroxymethyl)pyridin-1-ium-1-yl]prop-2-enethioamide is CC(C)(C)c1ccc(/C(O)=C(/C(=S)NCc2ccco2)[n+]2cccc(CO)c2)cc1.
What is the InChIKey of (E)-3-(4-tert-butylphenyl)-N-(furan-2-ylmethyl)-3-hydroxy-2-[3-(hydroxymethyl)pyridin-1-ium-1-yl]prop-2-enethioamide?
The InChIKey is CJEQXZQPRQURBD-UHFFFAOYSA-O. The full InChI is InChI=1S/C24H26N2O3S/c1-24(2,3)19-10-8-18(9-11-19)22(28)21(26-12-4-6-17(15-26)16-27)23(30)25-14-20-7-5-13-29-20/h4-13,15,27H,14,16H2,1-3H3,(H-,25,28,30)/p+1.
What are the key properties of (E)-3-(4-tert-butylphenyl)-N-(furan-2-ylmethyl)-3-hydroxy-2-[3-(hydroxymethyl)pyridin-1-ium-1-yl]prop-2-enethioamide?
(E)-3-(4-tert-butylphenyl)-N-(furan-2-ylmethyl)-3-hydroxy-2-[3-(hydroxymethyl)pyridin-1-ium-1-yl]prop-2-enethioamide has a molecular weight of 423.56 g/mol, XLogP of 4.36, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(4-tert-butylphenyl)-N-(furan-2-ylmethyl)-3-hydroxy-2-[3-(hydroxymethyl)pyridin-1-ium-1-yl]prop-2-enethioamide is sourced from PubChem (CID 135982722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).