2-(3-methoxyphenyl)-1-[(7S)-7-methoxy-5-thia-2-azaspiro[3.4]octan-2-yl]ethanone

C16H21NO3S — CID 124796770

IUPAC2-(3-methoxyphenyl)-1-[(7S)-7-methoxy-5-thia-2-azaspiro[3.4]octan-2-yl]ethanone
SMILESCOc1cccc(CC(=O)N2CC3(C[C@H](OC)CS3)C2)c1
InChIInChI=1S/C16H21NO3S/c1-19-13-5-3-4-12(6-13)7-15(18)17-10-16(11-17)8-14(20-2)9-21-16/h3-6,14H,7-11H2,1-2H3/t14-/m0/s1
InChIKeyMVLFJHHZIXLPFA-AWEZNQCLSA-N
MW307.42 g/mol
LogP1.97
Rot. Bonds4

About 2-(3-methoxyphenyl)-1-[(7S)-7-methoxy-5-thia-2-azaspiro[3.4]octan-2-yl]ethanone

2-(3-methoxyphenyl)-1-[(7S)-7-methoxy-5-thia-2-azaspiro[3.4]octan-2-yl]ethanone (PubChem CID 124796770) has the molecular formula C16H21NO3S and a molecular weight of 307.42 g/mol. Its IUPAC name is 2-(3-methoxyphenyl)-1-[(7S)-7-methoxy-5-thia-2-azaspiro[3.4]octan-2-yl]ethanone.

Molecular Properties

Compound Name2-(3-methoxyphenyl)-1-[(7S)-7-methoxy-5-thia-2-azaspiro[3.4]octan-2-yl]ethanone
PubChem CID124796770
Molecular FormulaC16H21NO3S
Molecular Weight307.42 g/mol
Exact Mass307.12
IUPAC Name2-(3-methoxyphenyl)-1-[(7S)-7-methoxy-5-thia-2-azaspiro[3.4]octan-2-yl]ethanone
SMILESCOc1cccc(CC(=O)N2CC3(C[C@H](OC)CS3)C2)c1
InChIInChI=1S/C16H21NO3S/c1-19-13-5-3-4-12(6-13)7-15(18)17-10-16(11-17)8-14(20-2)9-21-16/h3-6,14H,7-11H2,1-2H3/t14-/m0/s1
InChIKeyMVLFJHHZIXLPFA-AWEZNQCLSA-N
XLogP1.97
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.42
LogP ≤ 51.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 2-(3-methoxyphenyl)-1-[(7S)-7-methoxy-5-thia-2-azaspiro[3.4]octan-2-yl]ethanone with MolForge

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Related Compounds

2-(4-methoxyphenyl)-1-(7-methoxy-5-thia-2-azaspiro[3.4]octan-2-yl)ethanone
CID 131649083
2-(3,4-dihydro-2H-chromen-6-yl)-1-(7-methoxy-5-thia-2-azaspiro[3.4]octan-2-yl)ethanone
CID 131692216
2-phenyl-1-[(7R)-7-pyridin-3-yloxy-5-thia-2-azaspiro[3.4]octan-2-yl]ethanone
CID 124790921
2-(3-fluorophenyl)-1-[7-(pyridin-3-ylmethoxy)-5-thia-2-azaspiro[3.4]octan-2-yl]ethanone
CID 131648004
(3-hydroxyphenyl)-(7-methoxy-5-thia-2-azaspiro[3.4]octan-2-yl)methanone
CID 131692208
2-(3-fluorophenyl)-1-[(7S)-7-(pyridin-2-ylmethoxy)-5-thia-2-azaspiro[3.4]octan-2-yl]ethanone
CID 124792985
1-[(3R,5S)-3,5-diaminopiperidin-1-yl]-2-(3-methoxyphenyl)ethanone
CID 118550657
1-(4-benzylpiperidin-1-yl)-2-(3-methoxyphenyl)ethanone
CID 127120206
1-[4-(1-bromoethyl)piperidin-1-yl]-2-(3-methoxyphenyl)ethanone
CID 106839428
1-[3-(bromomethyl)pyrrolidin-1-yl]-2-(3-methoxyphenyl)ethanone
CID 80667787
2-(3-methoxyphenyl)-1-[4-(3-methoxyphenyl)piperazin-1-yl]ethanone
CID 9372538
1-[4-[2-(3-fluorophenyl)acetyl]piperazin-1-yl]-2-(3-methoxyphenyl)ethanone
CID 48868563

Frequently Asked Questions

What is the IUPAC name of 2-(3-methoxyphenyl)-1-[(7S)-7-methoxy-5-thia-2-azaspiro[3.4]octan-2-yl]ethanone?
The IUPAC name of 2-(3-methoxyphenyl)-1-[(7S)-7-methoxy-5-thia-2-azaspiro[3.4]octan-2-yl]ethanone (CID 124796770) is 2-(3-methoxyphenyl)-1-[(7S)-7-methoxy-5-thia-2-azaspiro[3.4]octan-2-yl]ethanone.
What is the SMILES notation for 2-(3-methoxyphenyl)-1-[(7S)-7-methoxy-5-thia-2-azaspiro[3.4]octan-2-yl]ethanone?
The canonical SMILES for 2-(3-methoxyphenyl)-1-[(7S)-7-methoxy-5-thia-2-azaspiro[3.4]octan-2-yl]ethanone is COc1cccc(CC(=O)N2CC3(C[C@H](OC)CS3)C2)c1.
What is the InChIKey of 2-(3-methoxyphenyl)-1-[(7S)-7-methoxy-5-thia-2-azaspiro[3.4]octan-2-yl]ethanone?
The InChIKey is MVLFJHHZIXLPFA-AWEZNQCLSA-N. The full InChI is InChI=1S/C16H21NO3S/c1-19-13-5-3-4-12(6-13)7-15(18)17-10-16(11-17)8-14(20-2)9-21-16/h3-6,14H,7-11H2,1-2H3/t14-/m0/s1.
What are the key properties of 2-(3-methoxyphenyl)-1-[(7S)-7-methoxy-5-thia-2-azaspiro[3.4]octan-2-yl]ethanone?
2-(3-methoxyphenyl)-1-[(7S)-7-methoxy-5-thia-2-azaspiro[3.4]octan-2-yl]ethanone has a molecular weight of 307.42 g/mol, XLogP of 1.97, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methoxyphenyl)-1-[(7S)-7-methoxy-5-thia-2-azaspiro[3.4]octan-2-yl]ethanone is sourced from PubChem (CID 124796770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).