(3-methylthiophen-2-yl)-[(1R,4S,7S)-7-prop-2-enoxy-2-azabicyclo[2.2.1]heptan-2-yl]methanone

C15H19NO2S — CID 124912347

IUPAC(3-methylthiophen-2-yl)-[(1R,4S,7S)-7-prop-2-enoxy-2-azabicyclo[2.2.1]heptan-2-yl]methanone
SMILESC=CCO[C@H]1[C@H]2CC[C@H]1N(C(=O)c1sccc1C)C2
InChIInChI=1S/C15H19NO2S/c1-3-7-18-13-11-4-5-12(13)16(9-11)15(17)14-10(2)6-8-19-14/h3,6,8,11-13H,1,4-5,7,9H2,2H3/t11-,12+,13-/m0/s1
InChIKeyQDHUFWITUBDQQR-XQQFMLRXSA-N
MW277.39 g/mol
LogP2.86
Rot. Bonds4

About (3-methylthiophen-2-yl)-[(1R,4S,7S)-7-prop-2-enoxy-2-azabicyclo[2.2.1]heptan-2-yl]methanone

(3-methylthiophen-2-yl)-[(1R,4S,7S)-7-prop-2-enoxy-2-azabicyclo[2.2.1]heptan-2-yl]methanone (PubChem CID 124912347) has the molecular formula C15H19NO2S and a molecular weight of 277.39 g/mol. Its IUPAC name is (3-methylthiophen-2-yl)-[(1R,4S,7S)-7-prop-2-enoxy-2-azabicyclo[2.2.1]heptan-2-yl]methanone.

Molecular Properties

Compound Name(3-methylthiophen-2-yl)-[(1R,4S,7S)-7-prop-2-enoxy-2-azabicyclo[2.2.1]heptan-2-yl]methanone
PubChem CID124912347
Molecular FormulaC15H19NO2S
Molecular Weight277.39 g/mol
Exact Mass277.11
IUPAC Name(3-methylthiophen-2-yl)-[(1R,4S,7S)-7-prop-2-enoxy-2-azabicyclo[2.2.1]heptan-2-yl]methanone
SMILESC=CCO[C@H]1[C@H]2CC[C@H]1N(C(=O)c1sccc1C)C2
InChIInChI=1S/C15H19NO2S/c1-3-7-18-13-11-4-5-12(13)16(9-11)15(17)14-10(2)6-8-19-14/h3,6,8,11-13H,1,4-5,7,9H2,2H3/t11-,12+,13-/m0/s1
InChIKeyQDHUFWITUBDQQR-XQQFMLRXSA-N
XLogP2.86
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.39
LogP ≤ 52.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3-methylthiophen-2-yl)-[(1R,4S,7S)-7-prop-2-enoxy-2-azabicyclo[2.2.1]heptan-2-yl]methanone?
The IUPAC name of (3-methylthiophen-2-yl)-[(1R,4S,7S)-7-prop-2-enoxy-2-azabicyclo[2.2.1]heptan-2-yl]methanone (CID 124912347) is (3-methylthiophen-2-yl)-[(1R,4S,7S)-7-prop-2-enoxy-2-azabicyclo[2.2.1]heptan-2-yl]methanone.
What is the SMILES notation for (3-methylthiophen-2-yl)-[(1R,4S,7S)-7-prop-2-enoxy-2-azabicyclo[2.2.1]heptan-2-yl]methanone?
The canonical SMILES for (3-methylthiophen-2-yl)-[(1R,4S,7S)-7-prop-2-enoxy-2-azabicyclo[2.2.1]heptan-2-yl]methanone is C=CCO[C@H]1[C@H]2CC[C@H]1N(C(=O)c1sccc1C)C2.
What is the InChIKey of (3-methylthiophen-2-yl)-[(1R,4S,7S)-7-prop-2-enoxy-2-azabicyclo[2.2.1]heptan-2-yl]methanone?
The InChIKey is QDHUFWITUBDQQR-XQQFMLRXSA-N. The full InChI is InChI=1S/C15H19NO2S/c1-3-7-18-13-11-4-5-12(13)16(9-11)15(17)14-10(2)6-8-19-14/h3,6,8,11-13H,1,4-5,7,9H2,2H3/t11-,12+,13-/m0/s1.
What are the key properties of (3-methylthiophen-2-yl)-[(1R,4S,7S)-7-prop-2-enoxy-2-azabicyclo[2.2.1]heptan-2-yl]methanone?
(3-methylthiophen-2-yl)-[(1R,4S,7S)-7-prop-2-enoxy-2-azabicyclo[2.2.1]heptan-2-yl]methanone has a molecular weight of 277.39 g/mol, XLogP of 2.86, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methylthiophen-2-yl)-[(1R,4S,7S)-7-prop-2-enoxy-2-azabicyclo[2.2.1]heptan-2-yl]methanone is sourced from PubChem (CID 124912347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).