(4S)-4-benzyl-3-[2-[(3S)-6-methoxy-2,3-dihydro-1-benzothiophen-3-yl]acetyl]-1,3-oxazolidin-2-one

C21H21NO4S — CID 59293881

IUPAC(4S)-4-benzyl-3-[2-[(3S)-6-methoxy-2,3-dihydro-1-benzothiophen-3-yl]acetyl]-1,3-oxazolidin-2-one
SMILESCOc1ccc2c(c1)SC[C@H]2CC(=O)N1C(=O)OC[C@@H]1Cc1ccccc1
InChIInChI=1S/C21H21NO4S/c1-25-17-7-8-18-15(13-27-19(18)11-17)10-20(23)22-16(12-26-21(22)24)9-14-5-3-2-4-6-14/h2-8,11,15-16H,9-10,12-13H2,1H3/t15-,16+/m1/s1
InChIKeyHFBMDCNDZUXBMK-CVEARBPZSA-N
MW383.47 g/mol
LogP3.86
Rot. Bonds5

About (4S)-4-benzyl-3-[2-[(3S)-6-methoxy-2,3-dihydro-1-benzothiophen-3-yl]acetyl]-1,3-oxazolidin-2-one

(4S)-4-benzyl-3-[2-[(3S)-6-methoxy-2,3-dihydro-1-benzothiophen-3-yl]acetyl]-1,3-oxazolidin-2-one (PubChem CID 59293881) has the molecular formula C21H21NO4S and a molecular weight of 383.47 g/mol. Its IUPAC name is (4S)-4-benzyl-3-[2-[(3S)-6-methoxy-2,3-dihydro-1-benzothiophen-3-yl]acetyl]-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name(4S)-4-benzyl-3-[2-[(3S)-6-methoxy-2,3-dihydro-1-benzothiophen-3-yl]acetyl]-1,3-oxazolidin-2-one
PubChem CID59293881
Molecular FormulaC21H21NO4S
Molecular Weight383.47 g/mol
Exact Mass383.12
IUPAC Name(4S)-4-benzyl-3-[2-[(3S)-6-methoxy-2,3-dihydro-1-benzothiophen-3-yl]acetyl]-1,3-oxazolidin-2-one
SMILESCOc1ccc2c(c1)SC[C@H]2CC(=O)N1C(=O)OC[C@@H]1Cc1ccccc1
InChIInChI=1S/C21H21NO4S/c1-25-17-7-8-18-15(13-27-19(18)11-17)10-20(23)22-16(12-26-21(22)24)9-14-5-3-2-4-6-14/h2-8,11,15-16H,9-10,12-13H2,1H3/t15-,16+/m1/s1
InChIKeyHFBMDCNDZUXBMK-CVEARBPZSA-N
XLogP3.86
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.47
LogP ≤ 53.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (4S)-4-benzyl-3-[2-[(3S)-6-methoxy-2,3-dihydro-1-benzothiophen-3-yl]acetyl]-1,3-oxazolidin-2-one?
The IUPAC name of (4S)-4-benzyl-3-[2-[(3S)-6-methoxy-2,3-dihydro-1-benzothiophen-3-yl]acetyl]-1,3-oxazolidin-2-one (CID 59293881) is (4S)-4-benzyl-3-[2-[(3S)-6-methoxy-2,3-dihydro-1-benzothiophen-3-yl]acetyl]-1,3-oxazolidin-2-one.
What is the SMILES notation for (4S)-4-benzyl-3-[2-[(3S)-6-methoxy-2,3-dihydro-1-benzothiophen-3-yl]acetyl]-1,3-oxazolidin-2-one?
The canonical SMILES for (4S)-4-benzyl-3-[2-[(3S)-6-methoxy-2,3-dihydro-1-benzothiophen-3-yl]acetyl]-1,3-oxazolidin-2-one is COc1ccc2c(c1)SC[C@H]2CC(=O)N1C(=O)OC[C@@H]1Cc1ccccc1.
What is the InChIKey of (4S)-4-benzyl-3-[2-[(3S)-6-methoxy-2,3-dihydro-1-benzothiophen-3-yl]acetyl]-1,3-oxazolidin-2-one?
The InChIKey is HFBMDCNDZUXBMK-CVEARBPZSA-N. The full InChI is InChI=1S/C21H21NO4S/c1-25-17-7-8-18-15(13-27-19(18)11-17)10-20(23)22-16(12-26-21(22)24)9-14-5-3-2-4-6-14/h2-8,11,15-16H,9-10,12-13H2,1H3/t15-,16+/m1/s1.
What are the key properties of (4S)-4-benzyl-3-[2-[(3S)-6-methoxy-2,3-dihydro-1-benzothiophen-3-yl]acetyl]-1,3-oxazolidin-2-one?
(4S)-4-benzyl-3-[2-[(3S)-6-methoxy-2,3-dihydro-1-benzothiophen-3-yl]acetyl]-1,3-oxazolidin-2-one has a molecular weight of 383.47 g/mol, XLogP of 3.86, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-benzyl-3-[2-[(3S)-6-methoxy-2,3-dihydro-1-benzothiophen-3-yl]acetyl]-1,3-oxazolidin-2-one is sourced from PubChem (CID 59293881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).