1-[5-(1,3-dioxolan-2-yl)thiophen-3-yl]-1-methyl-3,4-dihydro-2H-isoquinoline

C17H19NO2S — CID 118639184

IUPAC1-[5-(1,3-dioxolan-2-yl)thiophen-3-yl]-1-methyl-3,4-dihydro-2H-isoquinoline
SMILESCC1(c2csc(C3OCCO3)c2)NCCc2ccccc21
InChIInChI=1S/C17H19NO2S/c1-17(14-5-3-2-4-12(14)6-7-18-17)13-10-15(21-11-13)16-19-8-9-20-16/h2-5,10-11,16,18H,6-9H2,1H3
InChIKeyMINZTQMSUOBFPV-UHFFFAOYSA-N
MW301.41 g/mol
LogP3.20
Rot. Bonds2

About 1-[5-(1,3-dioxolan-2-yl)thiophen-3-yl]-1-methyl-3,4-dihydro-2H-isoquinoline

1-[5-(1,3-dioxolan-2-yl)thiophen-3-yl]-1-methyl-3,4-dihydro-2H-isoquinoline (PubChem CID 118639184) has the molecular formula C17H19NO2S and a molecular weight of 301.41 g/mol. Its IUPAC name is 1-[5-(1,3-dioxolan-2-yl)thiophen-3-yl]-1-methyl-3,4-dihydro-2H-isoquinoline.

Molecular Properties

Compound Name1-[5-(1,3-dioxolan-2-yl)thiophen-3-yl]-1-methyl-3,4-dihydro-2H-isoquinoline
PubChem CID118639184
Molecular FormulaC17H19NO2S
Molecular Weight301.41 g/mol
Exact Mass301.11
IUPAC Name1-[5-(1,3-dioxolan-2-yl)thiophen-3-yl]-1-methyl-3,4-dihydro-2H-isoquinoline
SMILESCC1(c2csc(C3OCCO3)c2)NCCc2ccccc21
InChIInChI=1S/C17H19NO2S/c1-17(14-5-3-2-4-12(14)6-7-18-17)13-10-15(21-11-13)16-19-8-9-20-16/h2-5,10-11,16,18H,6-9H2,1H3
InChIKeyMINZTQMSUOBFPV-UHFFFAOYSA-N
XLogP3.20
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.41
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 1-[5-(1,3-dioxolan-2-yl)thiophen-3-yl]-1-methyl-3,4-dihydro-2H-isoquinoline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[5-(1,3-dioxolan-2-yl)thiophen-3-yl]-1-methyl-3,4-dihydro-2H-isoquinoline?
The IUPAC name of 1-[5-(1,3-dioxolan-2-yl)thiophen-3-yl]-1-methyl-3,4-dihydro-2H-isoquinoline (CID 118639184) is 1-[5-(1,3-dioxolan-2-yl)thiophen-3-yl]-1-methyl-3,4-dihydro-2H-isoquinoline.
What is the SMILES notation for 1-[5-(1,3-dioxolan-2-yl)thiophen-3-yl]-1-methyl-3,4-dihydro-2H-isoquinoline?
The canonical SMILES for 1-[5-(1,3-dioxolan-2-yl)thiophen-3-yl]-1-methyl-3,4-dihydro-2H-isoquinoline is CC1(c2csc(C3OCCO3)c2)NCCc2ccccc21.
What is the InChIKey of 1-[5-(1,3-dioxolan-2-yl)thiophen-3-yl]-1-methyl-3,4-dihydro-2H-isoquinoline?
The InChIKey is MINZTQMSUOBFPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19NO2S/c1-17(14-5-3-2-4-12(14)6-7-18-17)13-10-15(21-11-13)16-19-8-9-20-16/h2-5,10-11,16,18H,6-9H2,1H3.
What are the key properties of 1-[5-(1,3-dioxolan-2-yl)thiophen-3-yl]-1-methyl-3,4-dihydro-2H-isoquinoline?
1-[5-(1,3-dioxolan-2-yl)thiophen-3-yl]-1-methyl-3,4-dihydro-2H-isoquinoline has a molecular weight of 301.41 g/mol, XLogP of 3.20, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(1,3-dioxolan-2-yl)thiophen-3-yl]-1-methyl-3,4-dihydro-2H-isoquinoline is sourced from PubChem (CID 118639184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).