1,2,3a,4-tetrahydrothieno[2,3-c]isoquinoline

C11H11NS — CID 156579592

IUPAC1,2,3a,4-tetrahydrothieno[2,3-c]isoquinoline
SMILESC1=c2ccccc2=C2CCSC2N1
InChIInChI=1S/C11H11NS/c1-2-4-9-8(3-1)7-12-11-10(9)5-6-13-11/h1-4,7,11-12H,5-6H2
InChIKeyARRXMIIFWKKINO-UHFFFAOYSA-N
MW189.28 g/mol
LogP0.64
Rot. Bonds

About 1,2,3a,4-tetrahydrothieno[2,3-c]isoquinoline

1,2,3a,4-tetrahydrothieno[2,3-c]isoquinoline (PubChem CID 156579592) has the molecular formula C11H11NS and a molecular weight of 189.28 g/mol. Its IUPAC name is 1,2,3a,4-tetrahydrothieno[2,3-c]isoquinoline.

Molecular Properties

Compound Name1,2,3a,4-tetrahydrothieno[2,3-c]isoquinoline
PubChem CID156579592
Molecular FormulaC11H11NS
Molecular Weight189.28 g/mol
Exact Mass189.06
IUPAC Name1,2,3a,4-tetrahydrothieno[2,3-c]isoquinoline
SMILESC1=c2ccccc2=C2CCSC2N1
InChIInChI=1S/C11H11NS/c1-2-4-9-8(3-1)7-12-11-10(9)5-6-13-11/h1-4,7,11-12H,5-6H2
InChIKeyARRXMIIFWKKINO-UHFFFAOYSA-N
XLogP0.64
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.28
LogP ≤ 50.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1,2,3a,4-tetrahydrothieno[2,3-c]isoquinoline?
The IUPAC name of 1,2,3a,4-tetrahydrothieno[2,3-c]isoquinoline (CID 156579592) is 1,2,3a,4-tetrahydrothieno[2,3-c]isoquinoline.
What is the SMILES notation for 1,2,3a,4-tetrahydrothieno[2,3-c]isoquinoline?
The canonical SMILES for 1,2,3a,4-tetrahydrothieno[2,3-c]isoquinoline is C1=c2ccccc2=C2CCSC2N1.
What is the InChIKey of 1,2,3a,4-tetrahydrothieno[2,3-c]isoquinoline?
The InChIKey is ARRXMIIFWKKINO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11NS/c1-2-4-9-8(3-1)7-12-11-10(9)5-6-13-11/h1-4,7,11-12H,5-6H2.
What are the key properties of 1,2,3a,4-tetrahydrothieno[2,3-c]isoquinoline?
1,2,3a,4-tetrahydrothieno[2,3-c]isoquinoline has a molecular weight of 189.28 g/mol, XLogP of 0.64, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,3a,4-tetrahydrothieno[2,3-c]isoquinoline is sourced from PubChem (CID 156579592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).