(4S)-4-benzyl-3-[(2R)-3-(4-methoxyphenyl)-2-methyl-3-thiophen-2-ylpropanoyl]-1,3-oxazolidin-2-one

C25H25NO4S — CID 134839468

IUPAC(4S)-4-benzyl-3-[(2R)-3-(4-methoxyphenyl)-2-methyl-3-thiophen-2-ylpropanoyl]-1,3-oxazolidin-2-one
SMILESCOc1ccc(C(c2cccs2)[C@@H](C)C(=O)N2C(=O)OC[C@@H]2Cc2ccccc2)cc1
InChIInChI=1S/C25H25NO4S/c1-17(23(22-9-6-14-31-22)19-10-12-21(29-2)13-11-19)24(27)26-20(16-30-25(26)28)15-18-7-4-3-5-8-18/h3-14,17,20,23H,15-16H2,1-2H3/t17-,20+,23?/m1/s1
InChIKeyAJPTXDJYJQHORK-LRNSAUPQSA-N
MW435.55 g/mol
LogP5.11
Rot. Bonds7

About (4S)-4-benzyl-3-[(2R)-3-(4-methoxyphenyl)-2-methyl-3-thiophen-2-ylpropanoyl]-1,3-oxazolidin-2-one

(4S)-4-benzyl-3-[(2R)-3-(4-methoxyphenyl)-2-methyl-3-thiophen-2-ylpropanoyl]-1,3-oxazolidin-2-one (PubChem CID 134839468) has the molecular formula C25H25NO4S and a molecular weight of 435.55 g/mol. Its IUPAC name is (4S)-4-benzyl-3-[(2R)-3-(4-methoxyphenyl)-2-methyl-3-thiophen-2-ylpropanoyl]-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name(4S)-4-benzyl-3-[(2R)-3-(4-methoxyphenyl)-2-methyl-3-thiophen-2-ylpropanoyl]-1,3-oxazolidin-2-one
PubChem CID134839468
Molecular FormulaC25H25NO4S
Molecular Weight435.55 g/mol
Exact Mass435.15
IUPAC Name(4S)-4-benzyl-3-[(2R)-3-(4-methoxyphenyl)-2-methyl-3-thiophen-2-ylpropanoyl]-1,3-oxazolidin-2-one
SMILESCOc1ccc(C(c2cccs2)[C@@H](C)C(=O)N2C(=O)OC[C@@H]2Cc2ccccc2)cc1
InChIInChI=1S/C25H25NO4S/c1-17(23(22-9-6-14-31-22)19-10-12-21(29-2)13-11-19)24(27)26-20(16-30-25(26)28)15-18-7-4-3-5-8-18/h3-14,17,20,23H,15-16H2,1-2H3/t17-,20+,23?/m1/s1
InChIKeyAJPTXDJYJQHORK-LRNSAUPQSA-N
XLogP5.11
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.55
LogP ≤ 55.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(4R,5R)-5-((S)-hydroxy(5-(3-methoxyphenyl)thiophen-2-yl)methyl)-1-methyl-4-phenylpyrrolidin-2-one
CID 10135202
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CID 44398204
(4R,5R)-5-((S)-hydroxy(5-phenylthiophen-2-yl)methyl)-4-(4-methoxyphenyl)-1-methylpyrrolidin-2-one
CID 44416246
7-(4-methoxyphenyl)-6-thiophen-2-yl-2,3,8,8a-tetrahydro-1H-indolizin-5-one
CID 44586072
7-(4-methoxyphenyl)-6-thiophen-3-yl-2,3,8,8a-tetrahydro-1H-indolizin-5-one
CID 44586073
N-[(3S*,4R*)-4-(4-methoxyphenyl)-1-(2-thienylacetyl)-3-pyrrolidinyl]acetamide
CID 70772725
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CID 44144969
(3S*,4R*)-4-(4-methoxyphenyl)-N,N-dimethyl-1-[3-(3-thienyl)propanoyl]-3-pyrrolidinamine
CID 72924970
(4S)-4-benzyl-3-[(3S)-4,4,4-trifluoro-3-(4-methoxyphenyl)sulfanylbutanoyl]-1,3-oxazolidin-2-one
CID 12188807
N-cyclopropyl-3-(4-methoxyphenyl)-N-[2-(thiophen-2-yl)ethyl]propanamide
CID 71781408
3-(4-methoxyphenyl)-1-[(2S)-2-thiophen-2-ylpyrrolidin-1-yl]propan-1-one
CID 51550752
3-(4-Methoxyphenyl)-1-(4-(thiophen-3-yl)piperidin-1-yl)propan-1-one
CID 71786981

Frequently Asked Questions

What is the IUPAC name of (4S)-4-benzyl-3-[(2R)-3-(4-methoxyphenyl)-2-methyl-3-thiophen-2-ylpropanoyl]-1,3-oxazolidin-2-one?
The IUPAC name of (4S)-4-benzyl-3-[(2R)-3-(4-methoxyphenyl)-2-methyl-3-thiophen-2-ylpropanoyl]-1,3-oxazolidin-2-one (CID 134839468) is (4S)-4-benzyl-3-[(2R)-3-(4-methoxyphenyl)-2-methyl-3-thiophen-2-ylpropanoyl]-1,3-oxazolidin-2-one.
What is the SMILES notation for (4S)-4-benzyl-3-[(2R)-3-(4-methoxyphenyl)-2-methyl-3-thiophen-2-ylpropanoyl]-1,3-oxazolidin-2-one?
The canonical SMILES for (4S)-4-benzyl-3-[(2R)-3-(4-methoxyphenyl)-2-methyl-3-thiophen-2-ylpropanoyl]-1,3-oxazolidin-2-one is COc1ccc(C(c2cccs2)[C@@H](C)C(=O)N2C(=O)OC[C@@H]2Cc2ccccc2)cc1.
What is the InChIKey of (4S)-4-benzyl-3-[(2R)-3-(4-methoxyphenyl)-2-methyl-3-thiophen-2-ylpropanoyl]-1,3-oxazolidin-2-one?
The InChIKey is AJPTXDJYJQHORK-LRNSAUPQSA-N. The full InChI is InChI=1S/C25H25NO4S/c1-17(23(22-9-6-14-31-22)19-10-12-21(29-2)13-11-19)24(27)26-20(16-30-25(26)28)15-18-7-4-3-5-8-18/h3-14,17,20,23H,15-16H2,1-2H3/t17-,20+,23?/m1/s1.
What are the key properties of (4S)-4-benzyl-3-[(2R)-3-(4-methoxyphenyl)-2-methyl-3-thiophen-2-ylpropanoyl]-1,3-oxazolidin-2-one?
(4S)-4-benzyl-3-[(2R)-3-(4-methoxyphenyl)-2-methyl-3-thiophen-2-ylpropanoyl]-1,3-oxazolidin-2-one has a molecular weight of 435.55 g/mol, XLogP of 5.11, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-benzyl-3-[(2R)-3-(4-methoxyphenyl)-2-methyl-3-thiophen-2-ylpropanoyl]-1,3-oxazolidin-2-one is sourced from PubChem (CID 134839468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).