2-[4-(dimethylamino)pyridin-1-ium-1-yl]-3-[1-(2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-3-hydroxy-N-(3-methoxyphenyl)prop-2-enethioamide

C29H30FN4O2S+ — CID 135497552

IUPAC2-[4-(dimethylamino)pyridin-1-ium-1-yl]-3-[1-(2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-3-hydroxy-N-(3-methoxyphenyl)prop-2-enethioamide
SMILESCOc1cccc(NC(=S)C(=C(O)c2cc(C)n(-c3ccccc3F)c2C)[n+]2ccc(N(C)C)cc2)c1
InChIInChI=1S/C29H29FN4O2S/c1-19-17-24(20(2)34(19)26-12-7-6-11-25(26)30)28(35)27(33-15-13-22(14-16-33)32(3)4)29(37)31-21-9-8-10-23(18-21)36-5/h6-18H,1-5H3,(H-,31,35,37)/p+1
InChIKeySPXAEOGJFGONQC-UHFFFAOYSA-O
MW517.65 g/mol
LogP5.92
Rot. Bonds7

About 2-[4-(dimethylamino)pyridin-1-ium-1-yl]-3-[1-(2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-3-hydroxy-N-(3-methoxyphenyl)prop-2-enethioamide

2-[4-(dimethylamino)pyridin-1-ium-1-yl]-3-[1-(2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-3-hydroxy-N-(3-methoxyphenyl)prop-2-enethioamide (PubChem CID 135497552) has the molecular formula C29H30FN4O2S+ and a molecular weight of 517.65 g/mol. Its IUPAC name is 2-[4-(dimethylamino)pyridin-1-ium-1-yl]-3-[1-(2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-3-hydroxy-N-(3-methoxyphenyl)prop-2-enethioamide.

Molecular Properties

Compound Name2-[4-(dimethylamino)pyridin-1-ium-1-yl]-3-[1-(2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-3-hydroxy-N-(3-methoxyphenyl)prop-2-enethioamide
PubChem CID135497552
Molecular FormulaC29H30FN4O2S+
Molecular Weight517.65 g/mol
Exact Mass517.21
IUPAC Name2-[4-(dimethylamino)pyridin-1-ium-1-yl]-3-[1-(2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-3-hydroxy-N-(3-methoxyphenyl)prop-2-enethioamide
SMILESCOc1cccc(NC(=S)C(=C(O)c2cc(C)n(-c3ccccc3F)c2C)[n+]2ccc(N(C)C)cc2)c1
InChIInChI=1S/C29H29FN4O2S/c1-19-17-24(20(2)34(19)26-12-7-6-11-25(26)30)28(35)27(33-15-13-22(14-16-33)32(3)4)29(37)31-21-9-8-10-23(18-21)36-5/h6-18H,1-5H3,(H-,31,35,37)/p+1
InChIKeySPXAEOGJFGONQC-UHFFFAOYSA-O
XLogP5.92
TPSA53.54 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.65
LogP ≤ 55.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}, {'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'}

Analyze 2-[4-(dimethylamino)pyridin-1-ium-1-yl]-3-[1-(2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-3-hydroxy-N-(3-methoxyphenyl)prop-2-enethioamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(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-(2-chlorophenyl)-3-hydroxy-N-(3-methoxyphenyl)-2-pyridin-1-ium-1-ylprop-2-enethioamide
CID 135761364
(E)-3-(2-chlorophenyl)-3-hydroxy-N-(3-methoxyphenyl)-2-pyridin-1-ium-1-ylprop-2-enethioamide
CID 135876385
(E)-3-hydroxy-N-(3-methoxyphenyl)-3-(4-methylphenyl)-2-pyridin-1-ium-1-ylprop-2-enethioamide
CID 135442821
(Z)-3-hydroxy-N-(3-methoxyphenyl)-3-(4-methylphenyl)-2-pyridin-1-ium-1-ylprop-2-enethioamide
CID 135429870
3-(4-chlorophenyl)-3-hydroxy-N-(3-methoxyphenyl)-2-pyridin-1-ium-1-ylprop-2-enethioamide
CID 135761370
1-(4-fluorophenyl)-3-(3-methoxyanilino)-2-pyridin-1-ium-1-yl-3-sulfanylideneprop-1-en-1-olate
CID 3641425
1-(2-fluorophenyl)-N-[(3-methoxyphenyl)methyl]-2,5-dimethylpyrrole-3-carboxamide
CID 46532183
1-[4-(dimethylamino)phenyl]-3-(3-methoxyphenyl)thiourea
CID 976494
3-hydroxy-N-(3-methoxyphenyl)-2-pyridin-1-ium-1-yl-3-thiophen-2-ylprop-2-enethioamide
CID 135561985
N-(3-methoxyphenyl)-1-(4-methoxyphenyl)-2,5-dimethylpyrrole-3-carboxamide
CID 34319459
1-benzyl-1-[[4-(dimethylamino)phenyl]methyl]-3-(3-methoxyphenyl)thiourea
CID 3656615

Frequently Asked Questions

What is the IUPAC name of 2-[4-(dimethylamino)pyridin-1-ium-1-yl]-3-[1-(2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-3-hydroxy-N-(3-methoxyphenyl)prop-2-enethioamide?
The IUPAC name of 2-[4-(dimethylamino)pyridin-1-ium-1-yl]-3-[1-(2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-3-hydroxy-N-(3-methoxyphenyl)prop-2-enethioamide (CID 135497552) is 2-[4-(dimethylamino)pyridin-1-ium-1-yl]-3-[1-(2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-3-hydroxy-N-(3-methoxyphenyl)prop-2-enethioamide.
What is the SMILES notation for 2-[4-(dimethylamino)pyridin-1-ium-1-yl]-3-[1-(2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-3-hydroxy-N-(3-methoxyphenyl)prop-2-enethioamide?
The canonical SMILES for 2-[4-(dimethylamino)pyridin-1-ium-1-yl]-3-[1-(2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-3-hydroxy-N-(3-methoxyphenyl)prop-2-enethioamide is COc1cccc(NC(=S)C(=C(O)c2cc(C)n(-c3ccccc3F)c2C)[n+]2ccc(N(C)C)cc2)c1.
What is the InChIKey of 2-[4-(dimethylamino)pyridin-1-ium-1-yl]-3-[1-(2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-3-hydroxy-N-(3-methoxyphenyl)prop-2-enethioamide?
The InChIKey is SPXAEOGJFGONQC-UHFFFAOYSA-O. The full InChI is InChI=1S/C29H29FN4O2S/c1-19-17-24(20(2)34(19)26-12-7-6-11-25(26)30)28(35)27(33-15-13-22(14-16-33)32(3)4)29(37)31-21-9-8-10-23(18-21)36-5/h6-18H,1-5H3,(H-,31,35,37)/p+1.
What are the key properties of 2-[4-(dimethylamino)pyridin-1-ium-1-yl]-3-[1-(2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-3-hydroxy-N-(3-methoxyphenyl)prop-2-enethioamide?
2-[4-(dimethylamino)pyridin-1-ium-1-yl]-3-[1-(2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-3-hydroxy-N-(3-methoxyphenyl)prop-2-enethioamide has a molecular weight of 517.65 g/mol, XLogP of 5.92, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(dimethylamino)pyridin-1-ium-1-yl]-3-[1-(2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-3-hydroxy-N-(3-methoxyphenyl)prop-2-enethioamide is sourced from PubChem (CID 135497552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).