(4S)-4-benzyl-3-[(3R,4R)-4,6-diphenyl-3,4-dihydro-2H-thiopyran-3-carbonyl]-1,3-oxazolidin-2-one

C28H25NO3S — CID 10411709

IUPAC(4S)-4-benzyl-3-[(3R,4R)-4,6-diphenyl-3,4-dihydro-2H-thiopyran-3-carbonyl]-1,3-oxazolidin-2-one
SMILESO=C1OC[C@H](Cc2ccccc2)N1C(=O)[C@@H]1CSC(c2ccccc2)=C[C@@H]1c1ccccc1
InChIInChI=1S/C28H25NO3S/c30-27(29-23(18-32-28(29)31)16-20-10-4-1-5-11-20)25-19-33-26(22-14-8-3-9-15-22)17-24(25)21-12-6-2-7-13-21/h1-15,17,23-25H,16,18-19H2/t23-,24+,25+/m0/s1
InChIKeySWWYSYXRSCUYSP-ISJGIBHGSA-N
MW455.58 g/mol
LogP5.76
Rot. Bonds5

About (4S)-4-benzyl-3-[(3R,4R)-4,6-diphenyl-3,4-dihydro-2H-thiopyran-3-carbonyl]-1,3-oxazolidin-2-one

(4S)-4-benzyl-3-[(3R,4R)-4,6-diphenyl-3,4-dihydro-2H-thiopyran-3-carbonyl]-1,3-oxazolidin-2-one (PubChem CID 10411709) has the molecular formula C28H25NO3S and a molecular weight of 455.58 g/mol. Its IUPAC name is (4S)-4-benzyl-3-[(3R,4R)-4,6-diphenyl-3,4-dihydro-2H-thiopyran-3-carbonyl]-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name(4S)-4-benzyl-3-[(3R,4R)-4,6-diphenyl-3,4-dihydro-2H-thiopyran-3-carbonyl]-1,3-oxazolidin-2-one
PubChem CID10411709
Molecular FormulaC28H25NO3S
Molecular Weight455.58 g/mol
Exact Mass455.16
IUPAC Name(4S)-4-benzyl-3-[(3R,4R)-4,6-diphenyl-3,4-dihydro-2H-thiopyran-3-carbonyl]-1,3-oxazolidin-2-one
SMILESO=C1OC[C@H](Cc2ccccc2)N1C(=O)[C@@H]1CSC(c2ccccc2)=C[C@@H]1c1ccccc1
InChIInChI=1S/C28H25NO3S/c30-27(29-23(18-32-28(29)31)16-20-10-4-1-5-11-20)25-19-33-26(22-14-8-3-9-15-22)17-24(25)21-12-6-2-7-13-21/h1-15,17,23-25H,16,18-19H2/t23-,24+,25+/m0/s1
InChIKeySWWYSYXRSCUYSP-ISJGIBHGSA-N
XLogP5.76
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.58
LogP ≤ 55.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (4S)-4-benzyl-3-[(3R,4R)-4,6-diphenyl-3,4-dihydro-2H-thiopyran-3-carbonyl]-1,3-oxazolidin-2-one?
The IUPAC name of (4S)-4-benzyl-3-[(3R,4R)-4,6-diphenyl-3,4-dihydro-2H-thiopyran-3-carbonyl]-1,3-oxazolidin-2-one (CID 10411709) is (4S)-4-benzyl-3-[(3R,4R)-4,6-diphenyl-3,4-dihydro-2H-thiopyran-3-carbonyl]-1,3-oxazolidin-2-one.
What is the SMILES notation for (4S)-4-benzyl-3-[(3R,4R)-4,6-diphenyl-3,4-dihydro-2H-thiopyran-3-carbonyl]-1,3-oxazolidin-2-one?
The canonical SMILES for (4S)-4-benzyl-3-[(3R,4R)-4,6-diphenyl-3,4-dihydro-2H-thiopyran-3-carbonyl]-1,3-oxazolidin-2-one is O=C1OC[C@H](Cc2ccccc2)N1C(=O)[C@@H]1CSC(c2ccccc2)=C[C@@H]1c1ccccc1.
What is the InChIKey of (4S)-4-benzyl-3-[(3R,4R)-4,6-diphenyl-3,4-dihydro-2H-thiopyran-3-carbonyl]-1,3-oxazolidin-2-one?
The InChIKey is SWWYSYXRSCUYSP-ISJGIBHGSA-N. The full InChI is InChI=1S/C28H25NO3S/c30-27(29-23(18-32-28(29)31)16-20-10-4-1-5-11-20)25-19-33-26(22-14-8-3-9-15-22)17-24(25)21-12-6-2-7-13-21/h1-15,17,23-25H,16,18-19H2/t23-,24+,25+/m0/s1.
What are the key properties of (4S)-4-benzyl-3-[(3R,4R)-4,6-diphenyl-3,4-dihydro-2H-thiopyran-3-carbonyl]-1,3-oxazolidin-2-one?
(4S)-4-benzyl-3-[(3R,4R)-4,6-diphenyl-3,4-dihydro-2H-thiopyran-3-carbonyl]-1,3-oxazolidin-2-one has a molecular weight of 455.58 g/mol, XLogP of 5.76, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-benzyl-3-[(3R,4R)-4,6-diphenyl-3,4-dihydro-2H-thiopyran-3-carbonyl]-1,3-oxazolidin-2-one is sourced from PubChem (CID 10411709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).