2-(3,4-dihydro-2H-chromen-6-yl)-1-(7-methoxy-5-thia-2-azaspiro[3.4]octan-2-yl)ethanone

C18H23NO3S — CID 131692216

IUPAC2-(3,4-dihydro-2H-chromen-6-yl)-1-(7-methoxy-5-thia-2-azaspiro[3.4]octan-2-yl)ethanone
SMILESCOC1CSC2(C1)CN(C(=O)Cc1ccc3c(c1)CCCO3)C2
InChIInChI=1S/C18H23NO3S/c1-21-15-9-18(23-10-15)11-19(12-18)17(20)8-13-4-5-16-14(7-13)3-2-6-22-16/h4-5,7,15H,2-3,6,8-12H2,1H3
InChIKeyAPPFYQPGUOWCJF-UHFFFAOYSA-N
MW333.45 g/mol
LogP2.29
Rot. Bonds3

About 2-(3,4-dihydro-2H-chromen-6-yl)-1-(7-methoxy-5-thia-2-azaspiro[3.4]octan-2-yl)ethanone

2-(3,4-dihydro-2H-chromen-6-yl)-1-(7-methoxy-5-thia-2-azaspiro[3.4]octan-2-yl)ethanone (PubChem CID 131692216) has the molecular formula C18H23NO3S and a molecular weight of 333.45 g/mol. Its IUPAC name is 2-(3,4-dihydro-2H-chromen-6-yl)-1-(7-methoxy-5-thia-2-azaspiro[3.4]octan-2-yl)ethanone.

Molecular Properties

Compound Name2-(3,4-dihydro-2H-chromen-6-yl)-1-(7-methoxy-5-thia-2-azaspiro[3.4]octan-2-yl)ethanone
PubChem CID131692216
Molecular FormulaC18H23NO3S
Molecular Weight333.45 g/mol
Exact Mass333.14
IUPAC Name2-(3,4-dihydro-2H-chromen-6-yl)-1-(7-methoxy-5-thia-2-azaspiro[3.4]octan-2-yl)ethanone
SMILESCOC1CSC2(C1)CN(C(=O)Cc1ccc3c(c1)CCCO3)C2
InChIInChI=1S/C18H23NO3S/c1-21-15-9-18(23-10-15)11-19(12-18)17(20)8-13-4-5-16-14(7-13)3-2-6-22-16/h4-5,7,15H,2-3,6,8-12H2,1H3
InChIKeyAPPFYQPGUOWCJF-UHFFFAOYSA-N
XLogP2.29
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.45
LogP ≤ 52.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 2-(3,4-dihydro-2H-chromen-6-yl)-1-(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-(3-methylpiperidin-1-yl)ethanone
CID 110771158
ethyl 4-[2-(3,4-dihydro-2H-chromen-6-yl)acetyl]piperazine-1-carboxylate
CID 110771148
2-(3,4-dihydro-2H-chromen-6-yl)-1-(8-pyrazin-2-yloxy-5-oxa-2-azaspiro[3.5]nonan-2-yl)ethanone
CID 131692687
1-[4-[2-(3,4-dihydro-2H-chromen-6-yl)acetyl]-1,4-diazepan-1-yl]-2-methylpropan-1-one
CID 110806382
1-[4-(cyclopentanecarbonyl)piperazin-1-yl]-2-(3,4-dihydro-2H-chromen-6-yl)ethanone
CID 110801709
1-(1,4-diazepan-1-yl)-2-(3,4-dihydro-2H-chromen-6-yl)ethanone
CID 96669750
(2R)-4-[2-(3,4-dihydro-2H-chromen-6-yl)acetyl]morpholine-2-carboxylic acid
CID 124963505
1-[4-(cyclopentanecarbonyl)-1,4-diazepan-1-yl]-2-(3,4-dihydro-2H-chromen-6-yl)ethanone
CID 110807578
2-(3,4-dihydro-2H-chromen-6-yl)-1-(4-phenylpiperazin-1-yl)ethanone
CID 110771138
2-(3,4-dihydro-2H-chromen-6-yl)-1-[4-[2-(1H-pyrrol-3-yl)acetyl]piperazin-1-yl]ethanone
CID 110815910
4-[2-(3,4-dihydro-2H-chromen-6-yl)acetyl]-N-(2,2-dimethylpropyl)piperazine-1-carboxamide
CID 110813111

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dihydro-2H-chromen-6-yl)-1-(7-methoxy-5-thia-2-azaspiro[3.4]octan-2-yl)ethanone?
The IUPAC name of 2-(3,4-dihydro-2H-chromen-6-yl)-1-(7-methoxy-5-thia-2-azaspiro[3.4]octan-2-yl)ethanone (CID 131692216) is 2-(3,4-dihydro-2H-chromen-6-yl)-1-(7-methoxy-5-thia-2-azaspiro[3.4]octan-2-yl)ethanone.
What is the SMILES notation for 2-(3,4-dihydro-2H-chromen-6-yl)-1-(7-methoxy-5-thia-2-azaspiro[3.4]octan-2-yl)ethanone?
The canonical SMILES for 2-(3,4-dihydro-2H-chromen-6-yl)-1-(7-methoxy-5-thia-2-azaspiro[3.4]octan-2-yl)ethanone is COC1CSC2(C1)CN(C(=O)Cc1ccc3c(c1)CCCO3)C2.
What is the InChIKey of 2-(3,4-dihydro-2H-chromen-6-yl)-1-(7-methoxy-5-thia-2-azaspiro[3.4]octan-2-yl)ethanone?
The InChIKey is APPFYQPGUOWCJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23NO3S/c1-21-15-9-18(23-10-15)11-19(12-18)17(20)8-13-4-5-16-14(7-13)3-2-6-22-16/h4-5,7,15H,2-3,6,8-12H2,1H3.
What are the key properties of 2-(3,4-dihydro-2H-chromen-6-yl)-1-(7-methoxy-5-thia-2-azaspiro[3.4]octan-2-yl)ethanone?
2-(3,4-dihydro-2H-chromen-6-yl)-1-(7-methoxy-5-thia-2-azaspiro[3.4]octan-2-yl)ethanone has a molecular weight of 333.45 g/mol, XLogP of 2.29, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dihydro-2H-chromen-6-yl)-1-(7-methoxy-5-thia-2-azaspiro[3.4]octan-2-yl)ethanone is sourced from PubChem (CID 131692216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).