2-[(2-chlorophenyl)methylsulfanyl]-N-[(1R,5S,6R,7R)-7-ethyl-2-oxabicyclo[3.2.0]heptan-6-yl]acetamide

C17H22ClNO2S — CID 91761779

IUPAC2-[(2-chlorophenyl)methylsulfanyl]-N-[(1R,5S,6R,7R)-7-ethyl-2-oxabicyclo[3.2.0]heptan-6-yl]acetamide
SMILESCC[C@@H]1[C@@H](NC(=O)CSCc2ccccc2Cl)[C@@H]2CCO[C@H]12
InChIInChI=1S/C17H22ClNO2S/c1-2-12-16(13-7-8-21-17(12)13)19-15(20)10-22-9-11-5-3-4-6-14(11)18/h3-6,12-13,16-17H,2,7-10H2,1H3,(H,19,20)/t12-,13+,16-,17-/m1/s1
InChIKeyUWQUUKVMYCJZCD-DLTLXFJOSA-N
MW339.89 g/mol
LogP3.50
Rot. Bonds6

About 2-[(2-chlorophenyl)methylsulfanyl]-N-[(1R,5S,6R,7R)-7-ethyl-2-oxabicyclo[3.2.0]heptan-6-yl]acetamide

2-[(2-chlorophenyl)methylsulfanyl]-N-[(1R,5S,6R,7R)-7-ethyl-2-oxabicyclo[3.2.0]heptan-6-yl]acetamide (PubChem CID 91761779) has the molecular formula C17H22ClNO2S and a molecular weight of 339.89 g/mol. Its IUPAC name is 2-[(2-chlorophenyl)methylsulfanyl]-N-[(1R,5S,6R,7R)-7-ethyl-2-oxabicyclo[3.2.0]heptan-6-yl]acetamide.

Molecular Properties

Compound Name2-[(2-chlorophenyl)methylsulfanyl]-N-[(1R,5S,6R,7R)-7-ethyl-2-oxabicyclo[3.2.0]heptan-6-yl]acetamide
PubChem CID91761779
Molecular FormulaC17H22ClNO2S
Molecular Weight339.89 g/mol
Exact Mass339.11
IUPAC Name2-[(2-chlorophenyl)methylsulfanyl]-N-[(1R,5S,6R,7R)-7-ethyl-2-oxabicyclo[3.2.0]heptan-6-yl]acetamide
SMILESCC[C@@H]1[C@@H](NC(=O)CSCc2ccccc2Cl)[C@@H]2CCO[C@H]12
InChIInChI=1S/C17H22ClNO2S/c1-2-12-16(13-7-8-21-17(12)13)19-15(20)10-22-9-11-5-3-4-6-14(11)18/h3-6,12-13,16-17H,2,7-10H2,1H3,(H,19,20)/t12-,13+,16-,17-/m1/s1
InChIKeyUWQUUKVMYCJZCD-DLTLXFJOSA-N
XLogP3.50
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.89
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(2-chlorophenyl)methylsulfanyl]-N-[(1R,5R,6S,7R)-7-pyrrolidin-1-yl-2-oxabicyclo[3.2.0]heptan-6-yl]acetamide
CID 91769076
N-(6-amino-2-oxabicyclo[3.2.0]heptan-7-yl)-2-(2-chlorophenyl)acetamide
CID 66195362
N-[(1R,5S,6R,7R)-7-ethyl-2-oxabicyclo[3.2.0]heptan-6-yl]-2-(3-methyl-1,2-oxazol-5-yl)acetamide
CID 91797099
2-(2-chloro-6-fluorophenyl)-N-[(1S,5S,6S,7S)-7-(methoxymethyl)-2-oxabicyclo[3.2.0]heptan-6-yl]acetamide
CID 91771862
2-(3,4-dichlorophenyl)-N-[(1R,5R,6S,7R)-7-(methoxymethyl)-2-oxabicyclo[3.2.0]heptan-6-yl]acetamide
CID 133264692
2-[(2-chlorophenyl)methylsulfanyl]-N-[(3S,4R)-4-methoxyoxolan-3-yl]acetamide
CID 46996091
2-[(3,5-dimethylphenyl)methylsulfanyl]-N-[(1S,5S,6S,7S)-7-(methoxymethyl)-2-oxabicyclo[3.2.0]heptan-6-yl]acetamide
CID 91792169
2-(3-chloro-4-hydroxyphenyl)-N-[(1S,5S,6S,7R)-7-(methoxymethyl)-2-oxabicyclo[3.2.0]heptan-6-yl]acetamide
CID 91760662
2-[(2-chlorophenyl)methylsulfanyl]-N-[(3R,4R)-4-morpholin-4-yloxolan-3-yl]acetamide
CID 122560536
1-acetyl-N-[(1S,5R,6S,7S)-7-benzyl-2-oxabicyclo[3.2.0]heptan-6-yl]piperidine-4-carboxamide
CID 133265633
N-butan-2-yl-2-[(2-chlorophenyl)methylsulfanyl]acetamide
CID 2889769
2-[(2-chlorophenyl)methylsulfanyl]-1-cyclopentylethanone
CID 103289117

Frequently Asked Questions

What is the IUPAC name of 2-[(2-chlorophenyl)methylsulfanyl]-N-[(1R,5S,6R,7R)-7-ethyl-2-oxabicyclo[3.2.0]heptan-6-yl]acetamide?
The IUPAC name of 2-[(2-chlorophenyl)methylsulfanyl]-N-[(1R,5S,6R,7R)-7-ethyl-2-oxabicyclo[3.2.0]heptan-6-yl]acetamide (CID 91761779) is 2-[(2-chlorophenyl)methylsulfanyl]-N-[(1R,5S,6R,7R)-7-ethyl-2-oxabicyclo[3.2.0]heptan-6-yl]acetamide.
What is the SMILES notation for 2-[(2-chlorophenyl)methylsulfanyl]-N-[(1R,5S,6R,7R)-7-ethyl-2-oxabicyclo[3.2.0]heptan-6-yl]acetamide?
The canonical SMILES for 2-[(2-chlorophenyl)methylsulfanyl]-N-[(1R,5S,6R,7R)-7-ethyl-2-oxabicyclo[3.2.0]heptan-6-yl]acetamide is CC[C@@H]1[C@@H](NC(=O)CSCc2ccccc2Cl)[C@@H]2CCO[C@H]12.
What is the InChIKey of 2-[(2-chlorophenyl)methylsulfanyl]-N-[(1R,5S,6R,7R)-7-ethyl-2-oxabicyclo[3.2.0]heptan-6-yl]acetamide?
The InChIKey is UWQUUKVMYCJZCD-DLTLXFJOSA-N. The full InChI is InChI=1S/C17H22ClNO2S/c1-2-12-16(13-7-8-21-17(12)13)19-15(20)10-22-9-11-5-3-4-6-14(11)18/h3-6,12-13,16-17H,2,7-10H2,1H3,(H,19,20)/t12-,13+,16-,17-/m1/s1.
What are the key properties of 2-[(2-chlorophenyl)methylsulfanyl]-N-[(1R,5S,6R,7R)-7-ethyl-2-oxabicyclo[3.2.0]heptan-6-yl]acetamide?
2-[(2-chlorophenyl)methylsulfanyl]-N-[(1R,5S,6R,7R)-7-ethyl-2-oxabicyclo[3.2.0]heptan-6-yl]acetamide has a molecular weight of 339.89 g/mol, XLogP of 3.50, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-chlorophenyl)methylsulfanyl]-N-[(1R,5S,6R,7R)-7-ethyl-2-oxabicyclo[3.2.0]heptan-6-yl]acetamide is sourced from PubChem (CID 91761779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).