3-[2-[2-[(7R)-5,7-dihydro-4H-thieno[2,3-c]pyran-7-yl]acetyl]-3,4-dihydro-1H-isoquinolin-5-yl]-1,3-oxazolidin-2-one

C21H22N2O4S — CID 97079103

IUPAC3-[2-[2-[(7R)-5,7-dihydro-4H-thieno[2,3-c]pyran-7-yl]acetyl]-3,4-dihydro-1H-isoquinolin-5-yl]-1,3-oxazolidin-2-one
SMILESO=C(C[C@H]1OCCc2ccsc21)N1CCc2c(cccc2N2CCOC2=O)C1
InChIInChI=1S/C21H22N2O4S/c24-19(12-18-20-14(5-9-26-18)6-11-28-20)22-7-4-16-15(13-22)2-1-3-17(16)23-8-10-27-21(23)25/h1-3,6,11,18H,4-5,7-10,12-13H2/t18-/m1/s1
InChIKeyOPNBWROSOFVZDX-GOSISDBHSA-N
MW398.48 g/mol
LogP3.29
Rot. Bonds3

About 3-[2-[2-[(7R)-5,7-dihydro-4H-thieno[2,3-c]pyran-7-yl]acetyl]-3,4-dihydro-1H-isoquinolin-5-yl]-1,3-oxazolidin-2-one

3-[2-[2-[(7R)-5,7-dihydro-4H-thieno[2,3-c]pyran-7-yl]acetyl]-3,4-dihydro-1H-isoquinolin-5-yl]-1,3-oxazolidin-2-one (PubChem CID 97079103) has the molecular formula C21H22N2O4S and a molecular weight of 398.48 g/mol. Its IUPAC name is 3-[2-[2-[(7R)-5,7-dihydro-4H-thieno[2,3-c]pyran-7-yl]acetyl]-3,4-dihydro-1H-isoquinolin-5-yl]-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name3-[2-[2-[(7R)-5,7-dihydro-4H-thieno[2,3-c]pyran-7-yl]acetyl]-3,4-dihydro-1H-isoquinolin-5-yl]-1,3-oxazolidin-2-one
PubChem CID97079103
Molecular FormulaC21H22N2O4S
Molecular Weight398.48 g/mol
Exact Mass398.13
IUPAC Name3-[2-[2-[(7R)-5,7-dihydro-4H-thieno[2,3-c]pyran-7-yl]acetyl]-3,4-dihydro-1H-isoquinolin-5-yl]-1,3-oxazolidin-2-one
SMILESO=C(C[C@H]1OCCc2ccsc21)N1CCc2c(cccc2N2CCOC2=O)C1
InChIInChI=1S/C21H22N2O4S/c24-19(12-18-20-14(5-9-26-18)6-11-28-20)22-7-4-16-15(13-22)2-1-3-17(16)23-8-10-27-21(23)25/h1-3,6,11,18H,4-5,7-10,12-13H2/t18-/m1/s1
InChIKeyOPNBWROSOFVZDX-GOSISDBHSA-N
XLogP3.29
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.48
LogP ≤ 53.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 3-[2-[2-[(7R)-5,7-dihydro-4H-thieno[2,3-c]pyran-7-yl]acetyl]-3,4-dihydro-1H-isoquinolin-5-yl]-1,3-oxazolidin-2-one with MolForge

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Related Compounds

1-(azepan-1-yl)-2-(5,7-dihydro-4H-thieno[2,3-c]pyran-7-yl)ethanone
CID 71933570
3-[2-[(2S)-2-aminobutanoyl]-3,4-dihydro-1H-isoquinolin-5-yl]-1,3-oxazolidin-2-one
CID 75495706
2-(5,7-dihydro-4H-thieno[2,3-c]pyran-7-yl)-N-[4-methyl-3-(2-oxo-1,3-oxazolidin-3-yl)phenyl]acetamide
CID 102558789
3-[2-(2-amino-3-phenylpropanoyl)-3,4-dihydro-1H-isoquinolin-5-yl]-1,3-oxazolidin-2-one;hydrochloride
CID 126782886
3-[2-(5-methyl-1-pentan-3-ylpyrazole-3-carbonyl)-3,4-dihydro-1H-isoquinolin-5-yl]-1,3-oxazolidin-2-one
CID 119043296
2-(5,7-dihydro-4H-thieno[2,3-c]pyran-7-yl)-1-[3-(pyridin-2-ylmethoxy)pyrrolidin-1-yl]ethanone
CID 75383966
3-[2-(1-methyl-5-propan-2-ylpyrazole-3-carbonyl)-3,4-dihydro-1H-isoquinolin-5-yl]-1,3-oxazolidin-2-one
CID 119042181
3-[2-(1-tert-butyl-5-methylpyrazole-4-carbonyl)-3,4-dihydro-1H-isoquinolin-5-yl]-1,3-oxazolidin-2-one
CID 119042061
2-[(7S)-5,7-dihydro-4H-thieno[2,3-c]pyran-7-yl]-1-[(1R)-1-phenyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]ethanone
CID 97081788
3-[2-(6-methyl-2-pyridinyl)-3,4-dihydro-1H-isoquinolin-5-yl]-1,3-oxazolidin-2-one
CID 75509881
2-(5,7-dihydro-4H-thieno[2,3-c]pyran-7-yl)-1-[3-(5-methyl-1H-pyrazol-3-yl)piperidin-1-yl]ethanone
CID 71926772
2-[(7S)-5,7-dihydro-4H-thieno[2,3-c]pyran-7-yl]-1-[(3S)-3-(4-methylpyrazol-1-yl)piperidin-1-yl]ethanone
CID 95297046

Frequently Asked Questions

What is the IUPAC name of 3-[2-[2-[(7R)-5,7-dihydro-4H-thieno[2,3-c]pyran-7-yl]acetyl]-3,4-dihydro-1H-isoquinolin-5-yl]-1,3-oxazolidin-2-one?
The IUPAC name of 3-[2-[2-[(7R)-5,7-dihydro-4H-thieno[2,3-c]pyran-7-yl]acetyl]-3,4-dihydro-1H-isoquinolin-5-yl]-1,3-oxazolidin-2-one (CID 97079103) is 3-[2-[2-[(7R)-5,7-dihydro-4H-thieno[2,3-c]pyran-7-yl]acetyl]-3,4-dihydro-1H-isoquinolin-5-yl]-1,3-oxazolidin-2-one.
What is the SMILES notation for 3-[2-[2-[(7R)-5,7-dihydro-4H-thieno[2,3-c]pyran-7-yl]acetyl]-3,4-dihydro-1H-isoquinolin-5-yl]-1,3-oxazolidin-2-one?
The canonical SMILES for 3-[2-[2-[(7R)-5,7-dihydro-4H-thieno[2,3-c]pyran-7-yl]acetyl]-3,4-dihydro-1H-isoquinolin-5-yl]-1,3-oxazolidin-2-one is O=C(C[C@H]1OCCc2ccsc21)N1CCc2c(cccc2N2CCOC2=O)C1.
What is the InChIKey of 3-[2-[2-[(7R)-5,7-dihydro-4H-thieno[2,3-c]pyran-7-yl]acetyl]-3,4-dihydro-1H-isoquinolin-5-yl]-1,3-oxazolidin-2-one?
The InChIKey is OPNBWROSOFVZDX-GOSISDBHSA-N. The full InChI is InChI=1S/C21H22N2O4S/c24-19(12-18-20-14(5-9-26-18)6-11-28-20)22-7-4-16-15(13-22)2-1-3-17(16)23-8-10-27-21(23)25/h1-3,6,11,18H,4-5,7-10,12-13H2/t18-/m1/s1.
What are the key properties of 3-[2-[2-[(7R)-5,7-dihydro-4H-thieno[2,3-c]pyran-7-yl]acetyl]-3,4-dihydro-1H-isoquinolin-5-yl]-1,3-oxazolidin-2-one?
3-[2-[2-[(7R)-5,7-dihydro-4H-thieno[2,3-c]pyran-7-yl]acetyl]-3,4-dihydro-1H-isoquinolin-5-yl]-1,3-oxazolidin-2-one has a molecular weight of 398.48 g/mol, XLogP of 3.29, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[2-[(7R)-5,7-dihydro-4H-thieno[2,3-c]pyran-7-yl]acetyl]-3,4-dihydro-1H-isoquinolin-5-yl]-1,3-oxazolidin-2-one is sourced from PubChem (CID 97079103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).