(E)-N-(3,5-dimethylphenyl)-3-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-3-hydroxy-2-pyridin-1-ium-1-ylprop-2-enethioamide

C25H28N3OS+ — CID 135756690

IUPAC(E)-N-(3,5-dimethylphenyl)-3-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-3-hydroxy-2-pyridin-1-ium-1-ylprop-2-enethioamide
SMILESC=CCn1c(C)cc(/C(O)=C(/C(=S)Nc2cc(C)cc(C)c2)[n+]2ccccc2)c1C
InChIInChI=1S/C25H27N3OS/c1-6-10-28-19(4)16-22(20(28)5)24(29)23(27-11-8-7-9-12-27)25(30)26-21-14-17(2)13-18(3)15-21/h6-9,11-16H,1,10H2,2-5H3,(H-,26,29,30)/p+1
InChIKeyIHXINFICTCPRQS-UHFFFAOYSA-O
MW418.59 g/mol
LogP5.52
Rot. Bonds6

About (E)-N-(3,5-dimethylphenyl)-3-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-3-hydroxy-2-pyridin-1-ium-1-ylprop-2-enethioamide

(E)-N-(3,5-dimethylphenyl)-3-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-3-hydroxy-2-pyridin-1-ium-1-ylprop-2-enethioamide (PubChem CID 135756690) has the molecular formula C25H28N3OS+ and a molecular weight of 418.59 g/mol. Its IUPAC name is (E)-N-(3,5-dimethylphenyl)-3-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-3-hydroxy-2-pyridin-1-ium-1-ylprop-2-enethioamide.

Molecular Properties

Compound Name(E)-N-(3,5-dimethylphenyl)-3-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-3-hydroxy-2-pyridin-1-ium-1-ylprop-2-enethioamide
PubChem CID135756690
Molecular FormulaC25H28N3OS+
Molecular Weight418.59 g/mol
Exact Mass418.19
IUPAC Name(E)-N-(3,5-dimethylphenyl)-3-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-3-hydroxy-2-pyridin-1-ium-1-ylprop-2-enethioamide
SMILESC=CCn1c(C)cc(/C(O)=C(/C(=S)Nc2cc(C)cc(C)c2)[n+]2ccccc2)c1C
InChIInChI=1S/C25H27N3OS/c1-6-10-28-19(4)16-22(20(28)5)24(29)23(27-11-8-7-9-12-27)25(30)26-21-14-17(2)13-18(3)15-21/h6-9,11-16H,1,10H2,2-5H3,(H-,26,29,30)/p+1
InChIKeyIHXINFICTCPRQS-UHFFFAOYSA-O
XLogP5.52
TPSA41.07 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.59
LogP ≤ 55.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

N-(2,4-dichlorophenyl)-3-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-3-hydroxy-2-pyridin-1-ium-1-ylprop-2-enethioamide
CID 135517775
(Z)-N-(4-fluorophenyl)-3-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-3-hydroxy-2-pyridin-1-ium-1-ylprop-2-enethioamide
CID 135851126
3-[4-(difluoromethoxy)phenyl]-N-(3,5-dimethylphenyl)-3-hydroxy-2-pyridin-1-ium-1-ylprop-2-enethioamide
CID 135473882
(Z)-3-hydroxy-N-(3-methylphenyl)-3-(4-methylphenyl)-2-pyridin-1-ium-1-ylprop-2-enethioamide
CID 135429866
3-(2-bromophenyl)-3-hydroxy-N-prop-2-enyl-2-pyridin-1-ium-1-ylprop-2-enethioamide
CID 135498670
(E)-N-(3,5-dimethylphenyl)-3-(4-ethylphenyl)-3-hydroxy-2-[3-(hydroxymethyl)pyridin-1-ium-1-yl]prop-2-enethioamide
CID 135813716
3-(2-bromophenyl)-N-ethyl-3-hydroxy-2-pyridin-1-ium-1-ylprop-2-enethioamide
CID 135447913
[2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl]-[2-(3-fluoroanilino)-2-oxoethyl]-methylazanium
CID 8846186
(E)-3-(3,4-dichlorophenyl)-N-(3,5-dimethylphenyl)-3-hydroxy-2-[3-(hydroxymethyl)pyridin-1-ium-1-yl]prop-2-enethioamide
CID 135982746
2-(4-tert-butylpyridin-1-ium-1-yl)-N-(3,5-dimethylphenyl)-3-(4-fluorophenyl)-3-hydroxyprop-2-enethioamide
CID 135481522
[2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl] (2S)-3-methyl-2-(phenylcarbamoylamino)butanoate
CID 7616920
N-[4-[2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl]sulfanylphenyl]acetamide
CID 2423353

Frequently Asked Questions

What is the IUPAC name of (E)-N-(3,5-dimethylphenyl)-3-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-3-hydroxy-2-pyridin-1-ium-1-ylprop-2-enethioamide?
The IUPAC name of (E)-N-(3,5-dimethylphenyl)-3-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-3-hydroxy-2-pyridin-1-ium-1-ylprop-2-enethioamide (CID 135756690) is (E)-N-(3,5-dimethylphenyl)-3-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-3-hydroxy-2-pyridin-1-ium-1-ylprop-2-enethioamide.
What is the SMILES notation for (E)-N-(3,5-dimethylphenyl)-3-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-3-hydroxy-2-pyridin-1-ium-1-ylprop-2-enethioamide?
The canonical SMILES for (E)-N-(3,5-dimethylphenyl)-3-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-3-hydroxy-2-pyridin-1-ium-1-ylprop-2-enethioamide is C=CCn1c(C)cc(/C(O)=C(/C(=S)Nc2cc(C)cc(C)c2)[n+]2ccccc2)c1C.
What is the InChIKey of (E)-N-(3,5-dimethylphenyl)-3-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-3-hydroxy-2-pyridin-1-ium-1-ylprop-2-enethioamide?
The InChIKey is IHXINFICTCPRQS-UHFFFAOYSA-O. The full InChI is InChI=1S/C25H27N3OS/c1-6-10-28-19(4)16-22(20(28)5)24(29)23(27-11-8-7-9-12-27)25(30)26-21-14-17(2)13-18(3)15-21/h6-9,11-16H,1,10H2,2-5H3,(H-,26,29,30)/p+1.
What are the key properties of (E)-N-(3,5-dimethylphenyl)-3-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-3-hydroxy-2-pyridin-1-ium-1-ylprop-2-enethioamide?
(E)-N-(3,5-dimethylphenyl)-3-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-3-hydroxy-2-pyridin-1-ium-1-ylprop-2-enethioamide has a molecular weight of 418.59 g/mol, XLogP of 5.52, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-(3,5-dimethylphenyl)-3-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-3-hydroxy-2-pyridin-1-ium-1-ylprop-2-enethioamide is sourced from PubChem (CID 135756690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).