N-(1-benzothiophen-5-ylmethyl)-2-oxabicyclo[4.1.0]heptane-7-carboxamide

C16H17NO2S — CID 129009406

IUPACN-(1-benzothiophen-5-ylmethyl)-2-oxabicyclo[4.1.0]heptane-7-carboxamide
SMILESO=C(NCc1ccc2sccc2c1)C1C2CCCOC21
InChIInChI=1S/C16H17NO2S/c18-16(14-12-2-1-6-19-15(12)14)17-9-10-3-4-13-11(8-10)5-7-20-13/h3-5,7-8,12,14-15H,1-2,6,9H2,(H,17,18)
InChIKeyBMCCBAHTRYWKDA-UHFFFAOYSA-N
MW287.38 g/mol
LogP2.94
Rot. Bonds3

About N-(1-benzothiophen-5-ylmethyl)-2-oxabicyclo[4.1.0]heptane-7-carboxamide

N-(1-benzothiophen-5-ylmethyl)-2-oxabicyclo[4.1.0]heptane-7-carboxamide (PubChem CID 129009406) has the molecular formula C16H17NO2S and a molecular weight of 287.38 g/mol. Its IUPAC name is N-(1-benzothiophen-5-ylmethyl)-2-oxabicyclo[4.1.0]heptane-7-carboxamide.

Molecular Properties

Compound NameN-(1-benzothiophen-5-ylmethyl)-2-oxabicyclo[4.1.0]heptane-7-carboxamide
PubChem CID129009406
Molecular FormulaC16H17NO2S
Molecular Weight287.38 g/mol
Exact Mass287.10
IUPAC NameN-(1-benzothiophen-5-ylmethyl)-2-oxabicyclo[4.1.0]heptane-7-carboxamide
SMILESO=C(NCc1ccc2sccc2c1)C1C2CCCOC21
InChIInChI=1S/C16H17NO2S/c18-16(14-12-2-1-6-19-15(12)14)17-9-10-3-4-13-11(8-10)5-7-20-13/h3-5,7-8,12,14-15H,1-2,6,9H2,(H,17,18)
InChIKeyBMCCBAHTRYWKDA-UHFFFAOYSA-N
XLogP2.94
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.38
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-N-(1-benzothiophen-5-ylmethyl)-1,4-dioxane-2-carboxamide
CID 125143390
N-(1-benzothiophen-5-ylmethyl)-2-[(2S)-morpholin-2-yl]acetamide
CID 99940782
5-[(1-benzothiophen-5-ylmethylamino)methyl]-N-(oxolan-2-ylmethyl)pyrimidin-2-amine
CID 131898849
(3R,4S)-N-(1-benzothiophen-5-ylmethyl)-4-(butanoylamino)-1,1-dioxothiolane-3-carboxamide
CID 166432971
4-(1-benzothiophen-5-ylmethylcarbamoylamino)butanoic acid
CID 122014668
3-[1-benzothiophen-5-ylmethylcarbamoyl(methyl)amino]propanoic acid
CID 122014671
(3R)-N-(1-benzothiophen-5-ylmethyl)-1-[(3-fluorophenyl)methyl]-6-oxopiperidine-3-carboxamide
CID 26333823
(3R,6S)-N-(1-benzothiophen-5-ylmethyl)-6-methyl-8,10,11-trioxo-4-oxa-1,7-diazatricyclo[7.4.0.03,7]tridec-12-ene-12-carboxamide
CID 155925155
(1S,6S,7S)-N-[2-[4-(trifluoromethyl)-2-pyridinyl]ethyl]-2-oxabicyclo[4.1.0]heptane-7-carboxamide
CID 164635537
N-[(4-hydroxyphenyl)methyl]bicyclo[4.1.0]heptane-7-carboxamide
CID 115681918
5-[(1-benzothiophene-5-carbonylamino)methyl]-N-methylfuran-2-carboxamide
CID 70756370
N-[[3-[(oxane-2-carbonylamino)methyl]phenyl]methyl]oxane-2-carboxamide
CID 127697163

Frequently Asked Questions

What is the IUPAC name of N-(1-benzothiophen-5-ylmethyl)-2-oxabicyclo[4.1.0]heptane-7-carboxamide?
The IUPAC name of N-(1-benzothiophen-5-ylmethyl)-2-oxabicyclo[4.1.0]heptane-7-carboxamide (CID 129009406) is N-(1-benzothiophen-5-ylmethyl)-2-oxabicyclo[4.1.0]heptane-7-carboxamide.
What is the SMILES notation for N-(1-benzothiophen-5-ylmethyl)-2-oxabicyclo[4.1.0]heptane-7-carboxamide?
The canonical SMILES for N-(1-benzothiophen-5-ylmethyl)-2-oxabicyclo[4.1.0]heptane-7-carboxamide is O=C(NCc1ccc2sccc2c1)C1C2CCCOC21.
What is the InChIKey of N-(1-benzothiophen-5-ylmethyl)-2-oxabicyclo[4.1.0]heptane-7-carboxamide?
The InChIKey is BMCCBAHTRYWKDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17NO2S/c18-16(14-12-2-1-6-19-15(12)14)17-9-10-3-4-13-11(8-10)5-7-20-13/h3-5,7-8,12,14-15H,1-2,6,9H2,(H,17,18).
What are the key properties of N-(1-benzothiophen-5-ylmethyl)-2-oxabicyclo[4.1.0]heptane-7-carboxamide?
N-(1-benzothiophen-5-ylmethyl)-2-oxabicyclo[4.1.0]heptane-7-carboxamide has a molecular weight of 287.38 g/mol, XLogP of 2.94, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-benzothiophen-5-ylmethyl)-2-oxabicyclo[4.1.0]heptane-7-carboxamide is sourced from PubChem (CID 129009406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).