(4R,5R)-5-[(S)-hydroxy-(5-morpholin-4-ylsulfonylthiophen-2-yl)methyl]-1-methyl-4-phenylpyrrolidin-2-one

C20H24N2O5S2 — CID 10113913

IUPAC(4R,5R)-5-[(S)-hydroxy-(5-morpholin-4-ylsulfonylthiophen-2-yl)methyl]-1-methyl-4-phenylpyrrolidin-2-one
SMILESCN1C(=O)C[C@H](c2ccccc2)[C@@H]1[C@H](O)c1ccc(S(=O)(=O)N2CCOCC2)s1
InChIInChI=1S/C20H24N2O5S2/c1-21-17(23)13-15(14-5-3-2-4-6-14)19(21)20(24)16-7-8-18(28-16)29(25,26)22-9-11-27-12-10-22/h2-8,15,19-20,24H,9-13H2,1H3/t15-,19-,20-/m1/s1
InChIKeyBNSZSSMIOCUWMV-CDHQVMDDSA-N
MW436.56 g/mol
LogP1.82
Rot. Bonds5

About (4R,5R)-5-[(S)-hydroxy-(5-morpholin-4-ylsulfonylthiophen-2-yl)methyl]-1-methyl-4-phenylpyrrolidin-2-one

(4R,5R)-5-[(S)-hydroxy-(5-morpholin-4-ylsulfonylthiophen-2-yl)methyl]-1-methyl-4-phenylpyrrolidin-2-one (PubChem CID 10113913) has the molecular formula C20H24N2O5S2 and a molecular weight of 436.56 g/mol. Its IUPAC name is (4R,5R)-5-[(S)-hydroxy-(5-morpholin-4-ylsulfonylthiophen-2-yl)methyl]-1-methyl-4-phenylpyrrolidin-2-one.

Molecular Properties

Compound Name(4R,5R)-5-[(S)-hydroxy-(5-morpholin-4-ylsulfonylthiophen-2-yl)methyl]-1-methyl-4-phenylpyrrolidin-2-one
PubChem CID10113913
Molecular FormulaC20H24N2O5S2
Molecular Weight436.56 g/mol
Exact Mass436.11
IUPAC Name(4R,5R)-5-[(S)-hydroxy-(5-morpholin-4-ylsulfonylthiophen-2-yl)methyl]-1-methyl-4-phenylpyrrolidin-2-one
SMILESCN1C(=O)C[C@H](c2ccccc2)[C@@H]1[C@H](O)c1ccc(S(=O)(=O)N2CCOCC2)s1
InChIInChI=1S/C20H24N2O5S2/c1-21-17(23)13-15(14-5-3-2-4-6-14)19(21)20(24)16-7-8-18(28-16)29(25,26)22-9-11-27-12-10-22/h2-8,15,19-20,24H,9-13H2,1H3/t15-,19-,20-/m1/s1
InChIKeyBNSZSSMIOCUWMV-CDHQVMDDSA-N
XLogP1.82
TPSA87.15 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.56
LogP ≤ 51.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (4R,5R)-5-[(S)-hydroxy-(5-morpholin-4-ylsulfonylthiophen-2-yl)methyl]-1-methyl-4-phenylpyrrolidin-2-one?
The IUPAC name of (4R,5R)-5-[(S)-hydroxy-(5-morpholin-4-ylsulfonylthiophen-2-yl)methyl]-1-methyl-4-phenylpyrrolidin-2-one (CID 10113913) is (4R,5R)-5-[(S)-hydroxy-(5-morpholin-4-ylsulfonylthiophen-2-yl)methyl]-1-methyl-4-phenylpyrrolidin-2-one.
What is the SMILES notation for (4R,5R)-5-[(S)-hydroxy-(5-morpholin-4-ylsulfonylthiophen-2-yl)methyl]-1-methyl-4-phenylpyrrolidin-2-one?
The canonical SMILES for (4R,5R)-5-[(S)-hydroxy-(5-morpholin-4-ylsulfonylthiophen-2-yl)methyl]-1-methyl-4-phenylpyrrolidin-2-one is CN1C(=O)C[C@H](c2ccccc2)[C@@H]1[C@H](O)c1ccc(S(=O)(=O)N2CCOCC2)s1.
What is the InChIKey of (4R,5R)-5-[(S)-hydroxy-(5-morpholin-4-ylsulfonylthiophen-2-yl)methyl]-1-methyl-4-phenylpyrrolidin-2-one?
The InChIKey is BNSZSSMIOCUWMV-CDHQVMDDSA-N. The full InChI is InChI=1S/C20H24N2O5S2/c1-21-17(23)13-15(14-5-3-2-4-6-14)19(21)20(24)16-7-8-18(28-16)29(25,26)22-9-11-27-12-10-22/h2-8,15,19-20,24H,9-13H2,1H3/t15-,19-,20-/m1/s1.
What are the key properties of (4R,5R)-5-[(S)-hydroxy-(5-morpholin-4-ylsulfonylthiophen-2-yl)methyl]-1-methyl-4-phenylpyrrolidin-2-one?
(4R,5R)-5-[(S)-hydroxy-(5-morpholin-4-ylsulfonylthiophen-2-yl)methyl]-1-methyl-4-phenylpyrrolidin-2-one has a molecular weight of 436.56 g/mol, XLogP of 1.82, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5R)-5-[(S)-hydroxy-(5-morpholin-4-ylsulfonylthiophen-2-yl)methyl]-1-methyl-4-phenylpyrrolidin-2-one is sourced from PubChem (CID 10113913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).