2-[[(2R,3R,4S)-2-(4-bromophenyl)-5-cyano-2-hydroxy-3-(3-hydroxypyridin-1-ium-1-yl)-4-phenyl-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetamide chloride

C25H22BrClN4O3S — CID 52997562

IUPAC2-[[(2R,3R,4S)-2-(4-bromophenyl)-5-cyano-2-hydroxy-3-(3-hydroxypyridin-1-ium-1-yl)-4-phenyl-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetamide chloride
SMILESN#CC1=C(SCC(N)=O)N[C@@](O)(c2ccc(Br)cc2)[C@H]([n+]2cccc(O)c2)[C@H]1c1ccccc1.[Cl-]
InChIInChI=1S/C25H21BrN4O3S.ClH/c26-18-10-8-17(9-11-18)25(33)23(30-12-4-7-19(31)14-30)22(16-5-2-1-3-6-16)20(13-27)24(29-25)34-15-21(28)32;/h1-12,14,22-23,29,33H,15H2,(H2-,28,31,32);1H/t22-,23+,25+;/m0./s1
InChIKeyVXYNQVZZYPPIDH-ZELIPEIJSA-N
MW573.90 g/mol
LogP0.17
Rot. Bonds6

About 2-[[(2R,3R,4S)-2-(4-bromophenyl)-5-cyano-2-hydroxy-3-(3-hydroxypyridin-1-ium-1-yl)-4-phenyl-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetamide chloride

2-[[(2R,3R,4S)-2-(4-bromophenyl)-5-cyano-2-hydroxy-3-(3-hydroxypyridin-1-ium-1-yl)-4-phenyl-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetamide chloride (PubChem CID 52997562) has the molecular formula C25H22BrClN4O3S and a molecular weight of 573.90 g/mol. Its IUPAC name is 2-[[(2R,3R,4S)-2-(4-bromophenyl)-5-cyano-2-hydroxy-3-(3-hydroxypyridin-1-ium-1-yl)-4-phenyl-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetamide chloride.

Molecular Properties

Compound Name2-[[(2R,3R,4S)-2-(4-bromophenyl)-5-cyano-2-hydroxy-3-(3-hydroxypyridin-1-ium-1-yl)-4-phenyl-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetamide chloride
PubChem CID52997562
Molecular FormulaC25H22BrClN4O3S
Molecular Weight573.90 g/mol
Exact Mass572.03
IUPAC Name2-[[(2R,3R,4S)-2-(4-bromophenyl)-5-cyano-2-hydroxy-3-(3-hydroxypyridin-1-ium-1-yl)-4-phenyl-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetamide chloride
SMILESN#CC1=C(SCC(N)=O)N[C@@](O)(c2ccc(Br)cc2)[C@H]([n+]2cccc(O)c2)[C@H]1c1ccccc1.[Cl-]
InChIInChI=1S/C25H21BrN4O3S.ClH/c26-18-10-8-17(9-11-18)25(33)23(30-12-4-7-19(31)14-30)22(16-5-2-1-3-6-16)20(13-27)24(29-25)34-15-21(28)32;/h1-12,14,22-23,29,33H,15H2,(H2-,28,31,32);1H/t22-,23+,25+;/m0./s1
InChIKeyVXYNQVZZYPPIDH-ZELIPEIJSA-N
XLogP0.17
TPSA123.25 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500573.90
LogP ≤ 50.17
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 2-[[(2R,3R,4S)-2-(4-bromophenyl)-5-cyano-2-hydroxy-3-(3-hydroxypyridin-1-ium-1-yl)-4-phenyl-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetamide chloride with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[[(2R,3R,4S)-2-(4-bromophenyl)-5-cyano-2-hydroxy-3-(3-hydroxypyridin-1-ium-1-yl)-4-phenyl-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetamide chloride?
The IUPAC name of 2-[[(2R,3R,4S)-2-(4-bromophenyl)-5-cyano-2-hydroxy-3-(3-hydroxypyridin-1-ium-1-yl)-4-phenyl-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetamide chloride (CID 52997562) is 2-[[(2R,3R,4S)-2-(4-bromophenyl)-5-cyano-2-hydroxy-3-(3-hydroxypyridin-1-ium-1-yl)-4-phenyl-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetamide chloride.
What is the SMILES notation for 2-[[(2R,3R,4S)-2-(4-bromophenyl)-5-cyano-2-hydroxy-3-(3-hydroxypyridin-1-ium-1-yl)-4-phenyl-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetamide chloride?
The canonical SMILES for 2-[[(2R,3R,4S)-2-(4-bromophenyl)-5-cyano-2-hydroxy-3-(3-hydroxypyridin-1-ium-1-yl)-4-phenyl-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetamide chloride is N#CC1=C(SCC(N)=O)N[C@@](O)(c2ccc(Br)cc2)[C@H]([n+]2cccc(O)c2)[C@H]1c1ccccc1.[Cl-].
What is the InChIKey of 2-[[(2R,3R,4S)-2-(4-bromophenyl)-5-cyano-2-hydroxy-3-(3-hydroxypyridin-1-ium-1-yl)-4-phenyl-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetamide chloride?
The InChIKey is VXYNQVZZYPPIDH-ZELIPEIJSA-N. The full InChI is InChI=1S/C25H21BrN4O3S.ClH/c26-18-10-8-17(9-11-18)25(33)23(30-12-4-7-19(31)14-30)22(16-5-2-1-3-6-16)20(13-27)24(29-25)34-15-21(28)32;/h1-12,14,22-23,29,33H,15H2,(H2-,28,31,32);1H/t22-,23+,25+;/m0./s1.
What are the key properties of 2-[[(2R,3R,4S)-2-(4-bromophenyl)-5-cyano-2-hydroxy-3-(3-hydroxypyridin-1-ium-1-yl)-4-phenyl-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetamide chloride?
2-[[(2R,3R,4S)-2-(4-bromophenyl)-5-cyano-2-hydroxy-3-(3-hydroxypyridin-1-ium-1-yl)-4-phenyl-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetamide chloride has a molecular weight of 573.90 g/mol, XLogP of 0.17, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2R,3R,4S)-2-(4-bromophenyl)-5-cyano-2-hydroxy-3-(3-hydroxypyridin-1-ium-1-yl)-4-phenyl-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetamide chloride is sourced from PubChem (CID 52997562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).