3-[[4-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl]-3-azabicyclo[3.2.1]octane-2,4-dione

C15H15NO3S — CID 103552231

IUPAC3-[[4-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl]-3-azabicyclo[3.2.1]octane-2,4-dione
SMILESO=C1C2CCC(C2)C(=O)N1Cc1cc(C#CCO)cs1
InChIInChI=1S/C15H15NO3S/c17-5-1-2-10-6-13(20-9-10)8-16-14(18)11-3-4-12(7-11)15(16)19/h6,9,11-12,17H,3-5,7-8H2
InChIKeyMYZBCPBVICOXAW-UHFFFAOYSA-N
MW289.36 g/mol
LogP1.38
Rot. Bonds2

About 3-[[4-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl]-3-azabicyclo[3.2.1]octane-2,4-dione

3-[[4-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl]-3-azabicyclo[3.2.1]octane-2,4-dione (PubChem CID 103552231) has the molecular formula C15H15NO3S and a molecular weight of 289.36 g/mol. Its IUPAC name is 3-[[4-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl]-3-azabicyclo[3.2.1]octane-2,4-dione.

Molecular Properties

Compound Name3-[[4-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl]-3-azabicyclo[3.2.1]octane-2,4-dione
PubChem CID103552231
Molecular FormulaC15H15NO3S
Molecular Weight289.36 g/mol
Exact Mass289.08
IUPAC Name3-[[4-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl]-3-azabicyclo[3.2.1]octane-2,4-dione
SMILESO=C1C2CCC(C2)C(=O)N1Cc1cc(C#CCO)cs1
InChIInChI=1S/C15H15NO3S/c17-5-1-2-10-6-13(20-9-10)8-16-14(18)11-3-4-12(7-11)15(16)19/h6,9,11-12,17H,3-5,7-8H2
InChIKeyMYZBCPBVICOXAW-UHFFFAOYSA-N
XLogP1.38
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.36
LogP ≤ 51.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl]-3-azabicyclo[3.2.1]octane-2,4-dione?
The IUPAC name of 3-[[4-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl]-3-azabicyclo[3.2.1]octane-2,4-dione (CID 103552231) is 3-[[4-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl]-3-azabicyclo[3.2.1]octane-2,4-dione.
What is the SMILES notation for 3-[[4-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl]-3-azabicyclo[3.2.1]octane-2,4-dione?
The canonical SMILES for 3-[[4-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl]-3-azabicyclo[3.2.1]octane-2,4-dione is O=C1C2CCC(C2)C(=O)N1Cc1cc(C#CCO)cs1.
What is the InChIKey of 3-[[4-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl]-3-azabicyclo[3.2.1]octane-2,4-dione?
The InChIKey is MYZBCPBVICOXAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15NO3S/c17-5-1-2-10-6-13(20-9-10)8-16-14(18)11-3-4-12(7-11)15(16)19/h6,9,11-12,17H,3-5,7-8H2.
What are the key properties of 3-[[4-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl]-3-azabicyclo[3.2.1]octane-2,4-dione?
3-[[4-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl]-3-azabicyclo[3.2.1]octane-2,4-dione has a molecular weight of 289.36 g/mol, XLogP of 1.38, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl]-3-azabicyclo[3.2.1]octane-2,4-dione is sourced from PubChem (CID 103552231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).