N-(3,4-dihydro-2H-thiochromen-6-ylmethyl)-2-(3-phenyloxetan-3-yl)acetamide

C21H23NO2S — CID 166374424

IUPACN-(3,4-dihydro-2H-thiochromen-6-ylmethyl)-2-(3-phenyloxetan-3-yl)acetamide
SMILESO=C(CC1(c2ccccc2)COC1)NCc1ccc2c(c1)CCCS2
InChIInChI=1S/C21H23NO2S/c23-20(12-21(14-24-15-21)18-6-2-1-3-7-18)22-13-16-8-9-19-17(11-16)5-4-10-25-19/h1-3,6-9,11H,4-5,10,12-15H2,(H,22,23)
InChIKeyYWENLFLNIPGTGX-UHFFFAOYSA-N
MW353.49 g/mol
LogP3.70
Rot. Bonds5

About N-(3,4-dihydro-2H-thiochromen-6-ylmethyl)-2-(3-phenyloxetan-3-yl)acetamide

N-(3,4-dihydro-2H-thiochromen-6-ylmethyl)-2-(3-phenyloxetan-3-yl)acetamide (PubChem CID 166374424) has the molecular formula C21H23NO2S and a molecular weight of 353.49 g/mol. Its IUPAC name is N-(3,4-dihydro-2H-thiochromen-6-ylmethyl)-2-(3-phenyloxetan-3-yl)acetamide.

Molecular Properties

Compound NameN-(3,4-dihydro-2H-thiochromen-6-ylmethyl)-2-(3-phenyloxetan-3-yl)acetamide
PubChem CID166374424
Molecular FormulaC21H23NO2S
Molecular Weight353.49 g/mol
Exact Mass353.14
IUPAC NameN-(3,4-dihydro-2H-thiochromen-6-ylmethyl)-2-(3-phenyloxetan-3-yl)acetamide
SMILESO=C(CC1(c2ccccc2)COC1)NCc1ccc2c(c1)CCCS2
InChIInChI=1S/C21H23NO2S/c23-20(12-21(14-24-15-21)18-6-2-1-3-7-18)22-13-16-8-9-19-17(11-16)5-4-10-25-19/h1-3,6-9,11H,4-5,10,12-15H2,(H,22,23)
InChIKeyYWENLFLNIPGTGX-UHFFFAOYSA-N
XLogP3.70
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.49
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[2-(3,4-dihydro-2H-thiochromen-6-ylmethylamino)-2-oxoethyl]benzamide
CID 110794991
3-amino-N-(3,4-dihydro-2H-thiochromen-6-ylmethyl)butanamide
CID 115154228
ethyl N-(3,4-dihydro-2H-thiochromen-6-ylmethyl)carbamate
CID 110786963
[3-(3,4-dihydro-2H-thiochromen-6-yl)oxetan-3-yl]methanethiol
CID 116872505
2-(3,4-dihydro-2H-thiochromen-6-yl)-N',N'-dimethylacetohydrazide
CID 116847499
2-(3,4-dihydro-2H-thiochromen-6-ylmethyl)prop-2-enoic acid
CID 116866278
1-[(3,4-dihydro-2H-thiochromen-6-ylmethylamino)methyl]cyclopropane-1-carbonitrile
CID 115242294
2-amino-3-(3,4-dihydro-2H-thiochromen-6-ylmethylamino)propan-1-ol
CID 115120610
N'-[2-(3,4-dihydro-2H-thiochromen-6-yl)ethyl]oxamide
CID 115192143
[1-(3,4-dihydro-2H-thiochromen-6-ylmethyl)cyclopropyl]methanol
CID 116928916
3-bromo-3-(3,4-dihydro-2H-thiochromen-6-yl)oxetane
CID 116876438
2-(3,4-dihydro-2H-thiochromen-6-yl)ethyl-trimethylsilane
CID 150445494

Frequently Asked Questions

What is the IUPAC name of N-(3,4-dihydro-2H-thiochromen-6-ylmethyl)-2-(3-phenyloxetan-3-yl)acetamide?
The IUPAC name of N-(3,4-dihydro-2H-thiochromen-6-ylmethyl)-2-(3-phenyloxetan-3-yl)acetamide (CID 166374424) is N-(3,4-dihydro-2H-thiochromen-6-ylmethyl)-2-(3-phenyloxetan-3-yl)acetamide.
What is the SMILES notation for N-(3,4-dihydro-2H-thiochromen-6-ylmethyl)-2-(3-phenyloxetan-3-yl)acetamide?
The canonical SMILES for N-(3,4-dihydro-2H-thiochromen-6-ylmethyl)-2-(3-phenyloxetan-3-yl)acetamide is O=C(CC1(c2ccccc2)COC1)NCc1ccc2c(c1)CCCS2.
What is the InChIKey of N-(3,4-dihydro-2H-thiochromen-6-ylmethyl)-2-(3-phenyloxetan-3-yl)acetamide?
The InChIKey is YWENLFLNIPGTGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23NO2S/c23-20(12-21(14-24-15-21)18-6-2-1-3-7-18)22-13-16-8-9-19-17(11-16)5-4-10-25-19/h1-3,6-9,11H,4-5,10,12-15H2,(H,22,23).
What are the key properties of N-(3,4-dihydro-2H-thiochromen-6-ylmethyl)-2-(3-phenyloxetan-3-yl)acetamide?
N-(3,4-dihydro-2H-thiochromen-6-ylmethyl)-2-(3-phenyloxetan-3-yl)acetamide has a molecular weight of 353.49 g/mol, XLogP of 3.70, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,4-dihydro-2H-thiochromen-6-ylmethyl)-2-(3-phenyloxetan-3-yl)acetamide is sourced from PubChem (CID 166374424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).