1-[1-amino-5-(4-methylphenyl)-6,7,8,9-tetrahydrothieno[2,3-c]isoquinolin-2-yl]ethanone

C20H20N2OS — CID 930578

IUPAC1-[1-amino-5-(4-methylphenyl)-6,7,8,9-tetrahydrothieno[2,3-c]isoquinolin-2-yl]ethanone
SMILESCC(=O)c1sc2nc(-c3ccc(C)cc3)c3c(c2c1N)CCCC3
InChIInChI=1S/C20H20N2OS/c1-11-7-9-13(10-8-11)18-15-6-4-3-5-14(15)16-17(21)19(12(2)23)24-20(16)22-18/h7-10H,3-6,21H2,1-2H3
InChIKeyZHSCIBUUPZLMQV-UHFFFAOYSA-N
MW336.46 g/mol
LogP4.94
Rot. Bonds2

About 1-[1-amino-5-(4-methylphenyl)-6,7,8,9-tetrahydrothieno[2,3-c]isoquinolin-2-yl]ethanone

1-[1-amino-5-(4-methylphenyl)-6,7,8,9-tetrahydrothieno[2,3-c]isoquinolin-2-yl]ethanone (PubChem CID 930578) has the molecular formula C20H20N2OS and a molecular weight of 336.46 g/mol. Its IUPAC name is 1-[1-amino-5-(4-methylphenyl)-6,7,8,9-tetrahydrothieno[2,3-c]isoquinolin-2-yl]ethanone.

Molecular Properties

Compound Name1-[1-amino-5-(4-methylphenyl)-6,7,8,9-tetrahydrothieno[2,3-c]isoquinolin-2-yl]ethanone
PubChem CID930578
Molecular FormulaC20H20N2OS
Molecular Weight336.46 g/mol
Exact Mass336.13
IUPAC Name1-[1-amino-5-(4-methylphenyl)-6,7,8,9-tetrahydrothieno[2,3-c]isoquinolin-2-yl]ethanone
SMILESCC(=O)c1sc2nc(-c3ccc(C)cc3)c3c(c2c1N)CCCC3
InChIInChI=1S/C20H20N2OS/c1-11-7-9-13(10-8-11)18-15-6-4-3-5-14(15)16-17(21)19(12(2)23)24-20(16)22-18/h7-10H,3-6,21H2,1-2H3
InChIKeyZHSCIBUUPZLMQV-UHFFFAOYSA-N
XLogP4.94
TPSA55.98 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.46
LogP ≤ 54.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[1-amino-5-(4-methylphenyl)-6,7,8,9-tetrahydrothieno[2,3-c]isoquinolin-2-yl]ethanone?
The IUPAC name of 1-[1-amino-5-(4-methylphenyl)-6,7,8,9-tetrahydrothieno[2,3-c]isoquinolin-2-yl]ethanone (CID 930578) is 1-[1-amino-5-(4-methylphenyl)-6,7,8,9-tetrahydrothieno[2,3-c]isoquinolin-2-yl]ethanone.
What is the SMILES notation for 1-[1-amino-5-(4-methylphenyl)-6,7,8,9-tetrahydrothieno[2,3-c]isoquinolin-2-yl]ethanone?
The canonical SMILES for 1-[1-amino-5-(4-methylphenyl)-6,7,8,9-tetrahydrothieno[2,3-c]isoquinolin-2-yl]ethanone is CC(=O)c1sc2nc(-c3ccc(C)cc3)c3c(c2c1N)CCCC3.
What is the InChIKey of 1-[1-amino-5-(4-methylphenyl)-6,7,8,9-tetrahydrothieno[2,3-c]isoquinolin-2-yl]ethanone?
The InChIKey is ZHSCIBUUPZLMQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N2OS/c1-11-7-9-13(10-8-11)18-15-6-4-3-5-14(15)16-17(21)19(12(2)23)24-20(16)22-18/h7-10H,3-6,21H2,1-2H3.
What are the key properties of 1-[1-amino-5-(4-methylphenyl)-6,7,8,9-tetrahydrothieno[2,3-c]isoquinolin-2-yl]ethanone?
1-[1-amino-5-(4-methylphenyl)-6,7,8,9-tetrahydrothieno[2,3-c]isoquinolin-2-yl]ethanone has a molecular weight of 336.46 g/mol, XLogP of 4.94, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-amino-5-(4-methylphenyl)-6,7,8,9-tetrahydrothieno[2,3-c]isoquinolin-2-yl]ethanone is sourced from PubChem (CID 930578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).