2-[(2S,6S)-4-phenyl-2-thiophen-2-yl-1,2,5,6-tetrahydropyrimidin-1-ium-6-yl]phenol

C20H19N2OS+ — CID 7462247

IUPAC2-[(2S,6S)-4-phenyl-2-thiophen-2-yl-1,2,5,6-tetrahydropyrimidin-1-ium-6-yl]phenol
SMILESOc1ccccc1[C@@H]1CC(c2ccccc2)=N[C@@H](c2cccs2)[NH2+]1
InChIInChI=1S/C20H18N2OS/c23-18-10-5-4-9-15(18)17-13-16(14-7-2-1-3-8-14)21-20(22-17)19-11-6-12-24-19/h1-12,17,20,22-23H,13H2/p+1/t17-,20+/m0/s1
InChIKeyFPSQVQJUODRHBS-FXAWDEMLSA-O
MW335.45 g/mol
LogP3.65
Rot. Bonds3

About 2-[(2S,6S)-4-phenyl-2-thiophen-2-yl-1,2,5,6-tetrahydropyrimidin-1-ium-6-yl]phenol

2-[(2S,6S)-4-phenyl-2-thiophen-2-yl-1,2,5,6-tetrahydropyrimidin-1-ium-6-yl]phenol (PubChem CID 7462247) has the molecular formula C20H19N2OS+ and a molecular weight of 335.45 g/mol. Its IUPAC name is 2-[(2S,6S)-4-phenyl-2-thiophen-2-yl-1,2,5,6-tetrahydropyrimidin-1-ium-6-yl]phenol.

Molecular Properties

Compound Name2-[(2S,6S)-4-phenyl-2-thiophen-2-yl-1,2,5,6-tetrahydropyrimidin-1-ium-6-yl]phenol
PubChem CID7462247
Molecular FormulaC20H19N2OS+
Molecular Weight335.45 g/mol
Exact Mass335.12
IUPAC Name2-[(2S,6S)-4-phenyl-2-thiophen-2-yl-1,2,5,6-tetrahydropyrimidin-1-ium-6-yl]phenol
SMILESOc1ccccc1[C@@H]1CC(c2ccccc2)=N[C@@H](c2cccs2)[NH2+]1
InChIInChI=1S/C20H18N2OS/c23-18-10-5-4-9-15(18)17-13-16(14-7-2-1-3-8-14)21-20(22-17)19-11-6-12-24-19/h1-12,17,20,22-23H,13H2/p+1/t17-,20+/m0/s1
InChIKeyFPSQVQJUODRHBS-FXAWDEMLSA-O
XLogP3.65
TPSA49.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.45
LogP ≤ 53.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Related Compounds

2-[(2R,6S)-2-(4-fluorophenyl)-4-(4-methoxyphenyl)-1,2,5,6-tetrahydropyrimidin-1-ium-6-yl]phenol
CID 7336211
2-[(2R,6R)-4-(4-methylphenyl)-2-thiophen-2-yl-1,2,5,6-tetrahydropyrimidin-6-yl]phenol
CID 94784247
3-phenyl-5-thiophen-2-yl-4,5-dihydro-1H-pyrazole
CID 4738375
3-phenyl-5-thiophen-2-yl-4,5-dihydro-1,2-oxazole
CID 161145249
2-[(2S,6R)-4-(4-methoxyphenyl)-2-propyl-1,2,5,6-tetrahydropyrimidin-1-ium-6-yl]phenol
CID 7308988
2-[(2S,6S)-4-(4-methoxyphenyl)-2-propyl-1,2,5,6-tetrahydropyrimidin-1-ium-6-yl]phenol
CID 7336220
2-[(2R,6R)-4-(4-methoxyphenyl)-2-propyl-1,2,5,6-tetrahydropyrimidin-1-ium-6-yl]phenol
CID 7336221
2-phenyl-5-thiophen-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 3121926
[(3R)-5-phenyl-3-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-thiophen-2-ylmethanone
CID 951407
2-[(6R)-2,2-dimethyl-4-(4-methylphenyl)-5,6-dihydro-1H-pyrimidin-1-ium-6-yl]phenol
CID 7336324
furan-2-yl-(5-phenyl-3-thiophen-2-yl-3,4-dihydropyrazol-2-yl)methanone
CID 91653669
4-(5-thiophen-2-yl-4,5-dihydro-1H-pyrazol-3-yl)phenol
CID 4738378

Frequently Asked Questions

What is the IUPAC name of 2-[(2S,6S)-4-phenyl-2-thiophen-2-yl-1,2,5,6-tetrahydropyrimidin-1-ium-6-yl]phenol?
The IUPAC name of 2-[(2S,6S)-4-phenyl-2-thiophen-2-yl-1,2,5,6-tetrahydropyrimidin-1-ium-6-yl]phenol (CID 7462247) is 2-[(2S,6S)-4-phenyl-2-thiophen-2-yl-1,2,5,6-tetrahydropyrimidin-1-ium-6-yl]phenol.
What is the SMILES notation for 2-[(2S,6S)-4-phenyl-2-thiophen-2-yl-1,2,5,6-tetrahydropyrimidin-1-ium-6-yl]phenol?
The canonical SMILES for 2-[(2S,6S)-4-phenyl-2-thiophen-2-yl-1,2,5,6-tetrahydropyrimidin-1-ium-6-yl]phenol is Oc1ccccc1[C@@H]1CC(c2ccccc2)=N[C@@H](c2cccs2)[NH2+]1.
What is the InChIKey of 2-[(2S,6S)-4-phenyl-2-thiophen-2-yl-1,2,5,6-tetrahydropyrimidin-1-ium-6-yl]phenol?
The InChIKey is FPSQVQJUODRHBS-FXAWDEMLSA-O. The full InChI is InChI=1S/C20H18N2OS/c23-18-10-5-4-9-15(18)17-13-16(14-7-2-1-3-8-14)21-20(22-17)19-11-6-12-24-19/h1-12,17,20,22-23H,13H2/p+1/t17-,20+/m0/s1.
What are the key properties of 2-[(2S,6S)-4-phenyl-2-thiophen-2-yl-1,2,5,6-tetrahydropyrimidin-1-ium-6-yl]phenol?
2-[(2S,6S)-4-phenyl-2-thiophen-2-yl-1,2,5,6-tetrahydropyrimidin-1-ium-6-yl]phenol has a molecular weight of 335.45 g/mol, XLogP of 3.65, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S,6S)-4-phenyl-2-thiophen-2-yl-1,2,5,6-tetrahydropyrimidin-1-ium-6-yl]phenol is sourced from PubChem (CID 7462247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).