3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl-(4-amino-5-methylthiophen-2-yl)methanone

C15H22N2OS — CID 61103279

IUPAC3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl-(4-amino-5-methylthiophen-2-yl)methanone
SMILESCc1sc(C(=O)N2CCC3CCCCC3C2)cc1N
InChIInChI=1S/C15H22N2OS/c1-10-13(16)8-14(19-10)15(18)17-7-6-11-4-2-3-5-12(11)9-17/h8,11-12H,2-7,9,16H2,1H3
InChIKeyBBMVDLPNPYXUTJ-UHFFFAOYSA-N
MW278.42 g/mol
LogP3.29
Rot. Bonds1

About 3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl-(4-amino-5-methylthiophen-2-yl)methanone

3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl-(4-amino-5-methylthiophen-2-yl)methanone (PubChem CID 61103279) has the molecular formula C15H22N2OS and a molecular weight of 278.42 g/mol. Its IUPAC name is 3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl-(4-amino-5-methylthiophen-2-yl)methanone.

Molecular Properties

Compound Name3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl-(4-amino-5-methylthiophen-2-yl)methanone
PubChem CID61103279
Molecular FormulaC15H22N2OS
Molecular Weight278.42 g/mol
Exact Mass278.15
IUPAC Name3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl-(4-amino-5-methylthiophen-2-yl)methanone
SMILESCc1sc(C(=O)N2CCC3CCCCC3C2)cc1N
InChIInChI=1S/C15H22N2OS/c1-10-13(16)8-14(19-10)15(18)17-7-6-11-4-2-3-5-12(11)9-17/h8,11-12H,2-7,9,16H2,1H3
InChIKeyBBMVDLPNPYXUTJ-UHFFFAOYSA-N
XLogP3.29
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.42
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl-(4-amino-5-methylthiophen-2-yl)methanone?
The IUPAC name of 3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl-(4-amino-5-methylthiophen-2-yl)methanone (CID 61103279) is 3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl-(4-amino-5-methylthiophen-2-yl)methanone.
What is the SMILES notation for 3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl-(4-amino-5-methylthiophen-2-yl)methanone?
The canonical SMILES for 3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl-(4-amino-5-methylthiophen-2-yl)methanone is Cc1sc(C(=O)N2CCC3CCCCC3C2)cc1N.
What is the InChIKey of 3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl-(4-amino-5-methylthiophen-2-yl)methanone?
The InChIKey is BBMVDLPNPYXUTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2OS/c1-10-13(16)8-14(19-10)15(18)17-7-6-11-4-2-3-5-12(11)9-17/h8,11-12H,2-7,9,16H2,1H3.
What are the key properties of 3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl-(4-amino-5-methylthiophen-2-yl)methanone?
3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl-(4-amino-5-methylthiophen-2-yl)methanone has a molecular weight of 278.42 g/mol, XLogP of 3.29, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl-(4-amino-5-methylthiophen-2-yl)methanone is sourced from PubChem (CID 61103279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).