N-(2,4-dichlorophenyl)-3-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-3-hydroxy-2-pyridin-1-ium-1-ylprop-2-enethioamide

C23H22Cl2N3OS+ — CID 135517775

IUPACN-(2,4-dichlorophenyl)-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)Nc2ccc(Cl)cc2Cl)[n+]2ccccc2)c1C
InChIInChI=1S/C23H21Cl2N3OS/c1-4-10-28-15(2)13-18(16(28)3)22(29)21(27-11-6-5-7-12-27)23(30)26-20-9-8-17(24)14-19(20)25/h4-9,11-14H,1,10H2,2-3H3,(H-,26,29,30)/p+1
InChIKeyOCGZVFOKEXEOPZ-UHFFFAOYSA-O
MW459.42 g/mol
LogP6.21
Rot. Bonds6

About N-(2,4-dichlorophenyl)-3-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-3-hydroxy-2-pyridin-1-ium-1-ylprop-2-enethioamide

N-(2,4-dichlorophenyl)-3-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-3-hydroxy-2-pyridin-1-ium-1-ylprop-2-enethioamide (PubChem CID 135517775) has the molecular formula C23H22Cl2N3OS+ and a molecular weight of 459.42 g/mol. Its IUPAC name is N-(2,4-dichlorophenyl)-3-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-3-hydroxy-2-pyridin-1-ium-1-ylprop-2-enethioamide.

Molecular Properties

Compound NameN-(2,4-dichlorophenyl)-3-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-3-hydroxy-2-pyridin-1-ium-1-ylprop-2-enethioamide
PubChem CID135517775
Molecular FormulaC23H22Cl2N3OS+
Molecular Weight459.42 g/mol
Exact Mass458.09
IUPAC NameN-(2,4-dichlorophenyl)-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)Nc2ccc(Cl)cc2Cl)[n+]2ccccc2)c1C
InChIInChI=1S/C23H21Cl2N3OS/c1-4-10-28-15(2)13-18(16(28)3)22(29)21(27-11-6-5-7-12-27)23(30)26-20-9-8-17(24)14-19(20)25/h4-9,11-14H,1,10H2,2-3H3,(H-,26,29,30)/p+1
InChIKeyOCGZVFOKEXEOPZ-UHFFFAOYSA-O
XLogP6.21
TPSA41.07 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.42
LogP ≤ 56.21
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

(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
(E)-3-(4-chlorophenyl)-N-(2-ethylphenyl)-3-hydroxy-2-pyridin-1-ium-1-ylprop-2-enethioamide
CID 135867689
(Z)-2-(4-tert-butylpyridin-1-ium-1-yl)-3-(2,5-dichlorophenyl)-3-hydroxy-N-phenylprop-2-enethioamide
CID 135931458
[2-(2,4-dichloroanilino)-2-oxoethyl] 1-ethyl-2,5-dimethylpyrrole-3-carboxylate
CID 8911809
1-(2,4-dichlorophenyl)-3-phenylthiourea
CID 800229
ethyl 4-[(2,4-dichlorophenyl)carbamoyl]-3,5-dimethyl-1-prop-2-enylpyrrole-2-carboxylate
CID 43954358
3-(2-chlorophenyl)-N-(2-fluorophenyl)-3-hydroxy-2-(3-methylpyridin-1-ium-1-yl)prop-2-enethioamide
CID 135761332
3-(2-bromophenyl)-3-hydroxy-N-prop-2-enyl-2-pyridin-1-ium-1-ylprop-2-enethioamide
CID 135498670
(Z)-N-(4-chlorophenyl)-3-(4-ethylphenyl)-3-hydroxy-2-pyridin-1-ium-1-ylprop-2-enethioamide
CID 135881420
2-(1-benzyl-5-chlorobenzimidazol-2-yl)sulfanyl-1-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)ethanone
CID 3951001
(E)-3-(2-chlorophenyl)-N-(2-ethylphenyl)-3-hydroxy-2-(3-methylpyridin-1-ium-1-yl)prop-2-enethioamide
CID 135933929
[2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl]-[2-(3-fluoroanilino)-2-oxoethyl]-methylazanium
CID 8846186

Frequently Asked Questions

What is the IUPAC name of N-(2,4-dichlorophenyl)-3-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-3-hydroxy-2-pyridin-1-ium-1-ylprop-2-enethioamide?
The IUPAC name of 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) is N-(2,4-dichlorophenyl)-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 N-(2,4-dichlorophenyl)-3-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-3-hydroxy-2-pyridin-1-ium-1-ylprop-2-enethioamide?
The canonical SMILES for N-(2,4-dichlorophenyl)-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)Nc2ccc(Cl)cc2Cl)[n+]2ccccc2)c1C.
What is the InChIKey of N-(2,4-dichlorophenyl)-3-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-3-hydroxy-2-pyridin-1-ium-1-ylprop-2-enethioamide?
The InChIKey is OCGZVFOKEXEOPZ-UHFFFAOYSA-O. The full InChI is InChI=1S/C23H21Cl2N3OS/c1-4-10-28-15(2)13-18(16(28)3)22(29)21(27-11-6-5-7-12-27)23(30)26-20-9-8-17(24)14-19(20)25/h4-9,11-14H,1,10H2,2-3H3,(H-,26,29,30)/p+1.
What are the key properties of N-(2,4-dichlorophenyl)-3-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-3-hydroxy-2-pyridin-1-ium-1-ylprop-2-enethioamide?
N-(2,4-dichlorophenyl)-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 459.42 g/mol, XLogP of 6.21, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,4-dichlorophenyl)-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 135517775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).