2-(2-bicyclo[2.2.1]heptanyl)-1-(3-methoxythiophen-2-yl)ethanone

C14H18O2S — CID 81119392

IUPAC2-(2-bicyclo[2.2.1]heptanyl)-1-(3-methoxythiophen-2-yl)ethanone
SMILESCOc1ccsc1C(=O)CC1CC2CCC1C2
InChIInChI=1S/C14H18O2S/c1-16-13-4-5-17-14(13)12(15)8-11-7-9-2-3-10(11)6-9/h4-5,9-11H,2-3,6-8H2,1H3
InChIKeyZJEJJJAVASIDOJ-UHFFFAOYSA-N
MW250.36 g/mol
LogP3.77
Rot. Bonds4

About 2-(2-bicyclo[2.2.1]heptanyl)-1-(3-methoxythiophen-2-yl)ethanone

2-(2-bicyclo[2.2.1]heptanyl)-1-(3-methoxythiophen-2-yl)ethanone (PubChem CID 81119392) has the molecular formula C14H18O2S and a molecular weight of 250.36 g/mol. Its IUPAC name is 2-(2-bicyclo[2.2.1]heptanyl)-1-(3-methoxythiophen-2-yl)ethanone.

Molecular Properties

Compound Name2-(2-bicyclo[2.2.1]heptanyl)-1-(3-methoxythiophen-2-yl)ethanone
PubChem CID81119392
Molecular FormulaC14H18O2S
Molecular Weight250.36 g/mol
Exact Mass250.10
IUPAC Name2-(2-bicyclo[2.2.1]heptanyl)-1-(3-methoxythiophen-2-yl)ethanone
SMILESCOc1ccsc1C(=O)CC1CC2CCC1C2
InChIInChI=1S/C14H18O2S/c1-16-13-4-5-17-14(13)12(15)8-11-7-9-2-3-10(11)6-9/h4-5,9-11H,2-3,6-8H2,1H3
InChIKeyZJEJJJAVASIDOJ-UHFFFAOYSA-N
XLogP3.77
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.36
LogP ≤ 53.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-(2-bicyclo[2.2.1]heptanyl)-1-(2,6-dimethoxyphenyl)ethanone
CID 115784988
2-(2-bicyclo[2.2.1]heptanyl)-1-(4-methoxy-3-methylphenyl)ethanone
CID 43379569
2-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]-N-(2,4-dimethoxyphenyl)acetamide
CID 18556175
2-(2-bicyclo[2.2.1]heptanyl)-1-[2-(2-methoxyethoxy)phenyl]ethanone
CID 115799934
2-(2-bicyclo[2.2.1]heptanyl)-N-[(2-methoxyphenyl)methyl]acetamide
CID 4810871
2-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]-N-[(2-methoxyphenyl)methyl]acetamide
CID 11926440
2-(2-bicyclo[2.2.1]heptanyl)-N-ethyl-1-(3-methoxythiophen-2-yl)ethanamine
CID 105012929
2-bicyclo[2.2.1]heptanylmethyl 2,6-dimethoxybenzoate
CID 110190393
2-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]-N-[(4-methoxyphenyl)methyl]acetamide
CID 11915183
2-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]-N-(3,4,5-trimethoxyphenyl)acetamide
CID 6599122
2-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]-N-(3,4,5-trimethoxyphenyl)acetamide
CID 11914594
4-(2-bicyclo[2.2.1]heptanyl)-2-(2-methoxyphenyl)-3-oxobutanenitrile
CID 43334457

Frequently Asked Questions

What is the IUPAC name of 2-(2-bicyclo[2.2.1]heptanyl)-1-(3-methoxythiophen-2-yl)ethanone?
The IUPAC name of 2-(2-bicyclo[2.2.1]heptanyl)-1-(3-methoxythiophen-2-yl)ethanone (CID 81119392) is 2-(2-bicyclo[2.2.1]heptanyl)-1-(3-methoxythiophen-2-yl)ethanone.
What is the SMILES notation for 2-(2-bicyclo[2.2.1]heptanyl)-1-(3-methoxythiophen-2-yl)ethanone?
The canonical SMILES for 2-(2-bicyclo[2.2.1]heptanyl)-1-(3-methoxythiophen-2-yl)ethanone is COc1ccsc1C(=O)CC1CC2CCC1C2.
What is the InChIKey of 2-(2-bicyclo[2.2.1]heptanyl)-1-(3-methoxythiophen-2-yl)ethanone?
The InChIKey is ZJEJJJAVASIDOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18O2S/c1-16-13-4-5-17-14(13)12(15)8-11-7-9-2-3-10(11)6-9/h4-5,9-11H,2-3,6-8H2,1H3.
What are the key properties of 2-(2-bicyclo[2.2.1]heptanyl)-1-(3-methoxythiophen-2-yl)ethanone?
2-(2-bicyclo[2.2.1]heptanyl)-1-(3-methoxythiophen-2-yl)ethanone has a molecular weight of 250.36 g/mol, XLogP of 3.77, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-bicyclo[2.2.1]heptanyl)-1-(3-methoxythiophen-2-yl)ethanone is sourced from PubChem (CID 81119392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).