(4R,5R)-5-[(S)-hydroxy-[5-(3-methoxyphenyl)thiophen-2-yl]methyl]-1-methyl-4-phenylpyrrolidin-2-one

C23H23NO3S — CID 10135202

IUPAC(4R,5R)-5-[(S)-hydroxy-[5-(3-methoxyphenyl)thiophen-2-yl]methyl]-1-methyl-4-phenylpyrrolidin-2-one
SMILESCOc1cccc(-c2ccc([C@@H](O)[C@H]3[C@@H](c4ccccc4)CC(=O)N3C)s2)c1
InChIInChI=1S/C23H23NO3S/c1-24-21(25)14-18(15-7-4-3-5-8-15)22(24)23(26)20-12-11-19(28-20)16-9-6-10-17(13-16)27-2/h3-13,18,22-23,26H,14H2,1-2H3/t18-,22-,23-/m1/s1
InChIKeyPVEKOMSDYMMOIM-SXSPYAJSSA-N
MW393.51 g/mol
LogP4.47
Rot. Bonds5

About (4R,5R)-5-[(S)-hydroxy-[5-(3-methoxyphenyl)thiophen-2-yl]methyl]-1-methyl-4-phenylpyrrolidin-2-one

(4R,5R)-5-[(S)-hydroxy-[5-(3-methoxyphenyl)thiophen-2-yl]methyl]-1-methyl-4-phenylpyrrolidin-2-one (PubChem CID 10135202) has the molecular formula C23H23NO3S and a molecular weight of 393.51 g/mol. Its IUPAC name is (4R,5R)-5-[(S)-hydroxy-[5-(3-methoxyphenyl)thiophen-2-yl]methyl]-1-methyl-4-phenylpyrrolidin-2-one.

Molecular Properties

Compound Name(4R,5R)-5-[(S)-hydroxy-[5-(3-methoxyphenyl)thiophen-2-yl]methyl]-1-methyl-4-phenylpyrrolidin-2-one
PubChem CID10135202
Molecular FormulaC23H23NO3S
Molecular Weight393.51 g/mol
Exact Mass393.14
IUPAC Name(4R,5R)-5-[(S)-hydroxy-[5-(3-methoxyphenyl)thiophen-2-yl]methyl]-1-methyl-4-phenylpyrrolidin-2-one
SMILESCOc1cccc(-c2ccc([C@@H](O)[C@H]3[C@@H](c4ccccc4)CC(=O)N3C)s2)c1
InChIInChI=1S/C23H23NO3S/c1-24-21(25)14-18(15-7-4-3-5-8-15)22(24)23(26)20-12-11-19(28-20)16-9-6-10-17(13-16)27-2/h3-13,18,22-23,26H,14H2,1-2H3/t18-,22-,23-/m1/s1
InChIKeyPVEKOMSDYMMOIM-SXSPYAJSSA-N
XLogP4.47
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.51
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(4R,5R)-5-((S)-(5-(4-fluorophenyl)thiophen-2-yl)(hydroxy)methyl)-1-methyl-4-phenylpyrrolidin-2-one
CID 9970090
(4R,5R)-5-((S)-hydroxy(5-phenylthiophen-2-yl)methyl)-1-methyl-4-phenylpyrrolidin-2-one
CID 10133330
(4R,5R)-5-[(R)-Hydroxy-(5-phenyl-thiophen-2-yl)-methyl]-1-methyl-4-phenyl-pyrrolidin-2-one
CID 10270089
(4R,5R)-4-(2-fluorophenyl)-5-((S)-hydroxy(5-phenylthiophen-2-yl)methyl)-1-methylpyrrolidin-2-one
CID 10293206
(4R,5R)-5-((S)-hydroxy(5-(4-hydroxyphenyl)thiophen-2-yl)methyl)-1-methyl-4-phenylpyrrolidin-2-one
CID 9969981
(4R,5R)-4-(2-fluorophenyl)-5-[(S)-[5-(4-fluorophenyl)thiophen-2-yl]-hydroxymethyl]-1-methylpyrrolidin-2-one
CID 10111538
(4R,5R)-5-((S)-(5-(4-fluorophenyl)thiophen-2-yl)(hydroxy)methyl)-4-(2-methoxyphenyl)-1-methylpyrrolidin-2-one
CID 10112292
(4R,5R)-5-((S)-(5-(2-fluorophenyl)thiophen-2-yl)(hydroxy)methyl)-1-methyl-4-phenylpyrrolidin-2-one
CID 10156676
(4R,5R)-5-((S)-hydroxy(5-(phenylthio)thiophen-2-yl)methyl)-1-methyl-4-phenylpyrrolidin-2-one
CID 10178838
(4R,5R)-5-((S)-hydroxy(5-methyl-3-phenylthiophen-2-yl)methyl)-1-methyl-4-phenylpyrrolidin-2-one
CID 10199614
(4R,5R)-5-((S)-hydroxy(5-(phenylsulfonyl)thiophen-2-yl)methyl)-4-(2-methoxyphenyl)-1-methylpyrrolidin-2-one
CID 10204681
(4R,5R)-4-(3-fluorophenyl)-5-((S)-(5-(4-fluorophenyl)thiophen-2-yl)(hydroxy)methyl)-1-methylpyrrolidin-2-one
CID 10272252

Frequently Asked Questions

What is the IUPAC name of (4R,5R)-5-[(S)-hydroxy-[5-(3-methoxyphenyl)thiophen-2-yl]methyl]-1-methyl-4-phenylpyrrolidin-2-one?
The IUPAC name of (4R,5R)-5-[(S)-hydroxy-[5-(3-methoxyphenyl)thiophen-2-yl]methyl]-1-methyl-4-phenylpyrrolidin-2-one (CID 10135202) is (4R,5R)-5-[(S)-hydroxy-[5-(3-methoxyphenyl)thiophen-2-yl]methyl]-1-methyl-4-phenylpyrrolidin-2-one.
What is the SMILES notation for (4R,5R)-5-[(S)-hydroxy-[5-(3-methoxyphenyl)thiophen-2-yl]methyl]-1-methyl-4-phenylpyrrolidin-2-one?
The canonical SMILES for (4R,5R)-5-[(S)-hydroxy-[5-(3-methoxyphenyl)thiophen-2-yl]methyl]-1-methyl-4-phenylpyrrolidin-2-one is COc1cccc(-c2ccc([C@@H](O)[C@H]3[C@@H](c4ccccc4)CC(=O)N3C)s2)c1.
What is the InChIKey of (4R,5R)-5-[(S)-hydroxy-[5-(3-methoxyphenyl)thiophen-2-yl]methyl]-1-methyl-4-phenylpyrrolidin-2-one?
The InChIKey is PVEKOMSDYMMOIM-SXSPYAJSSA-N. The full InChI is InChI=1S/C23H23NO3S/c1-24-21(25)14-18(15-7-4-3-5-8-15)22(24)23(26)20-12-11-19(28-20)16-9-6-10-17(13-16)27-2/h3-13,18,22-23,26H,14H2,1-2H3/t18-,22-,23-/m1/s1.
What are the key properties of (4R,5R)-5-[(S)-hydroxy-[5-(3-methoxyphenyl)thiophen-2-yl]methyl]-1-methyl-4-phenylpyrrolidin-2-one?
(4R,5R)-5-[(S)-hydroxy-[5-(3-methoxyphenyl)thiophen-2-yl]methyl]-1-methyl-4-phenylpyrrolidin-2-one has a molecular weight of 393.51 g/mol, XLogP of 4.47, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5R)-5-[(S)-hydroxy-[5-(3-methoxyphenyl)thiophen-2-yl]methyl]-1-methyl-4-phenylpyrrolidin-2-one is sourced from PubChem (CID 10135202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).