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

C22H25N3OS — CID 170895631

IUPAC1-[1-amino-5-(4-methylphenyl)-6,7,8,9-tetrahydrothieno[2,3-c]isoquinolin-2-yl]-2-(dimethylamino)ethanone
SMILESCc1ccc(-c2nc3sc(C(=O)CN(C)C)c(N)c3c3c2CCCC3)cc1
InChIInChI=1S/C22H25N3OS/c1-13-8-10-14(11-9-13)20-16-7-5-4-6-15(16)18-19(23)21(27-22(18)24-20)17(26)12-25(2)3/h8-11H,4-7,12,23H2,1-3H3
InChIKeyBQVMWVCGFIQQGH-UHFFFAOYSA-N
MW379.53 g/mol
LogP4.48
Rot. Bonds4

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

1-[1-amino-5-(4-methylphenyl)-6,7,8,9-tetrahydrothieno[2,3-c]isoquinolin-2-yl]-2-(dimethylamino)ethanone (PubChem CID 170895631) has the molecular formula C22H25N3OS and a molecular weight of 379.53 g/mol. Its IUPAC name is 1-[1-amino-5-(4-methylphenyl)-6,7,8,9-tetrahydrothieno[2,3-c]isoquinolin-2-yl]-2-(dimethylamino)ethanone.

Molecular Properties

Compound Name1-[1-amino-5-(4-methylphenyl)-6,7,8,9-tetrahydrothieno[2,3-c]isoquinolin-2-yl]-2-(dimethylamino)ethanone
PubChem CID170895631
Molecular FormulaC22H25N3OS
Molecular Weight379.53 g/mol
Exact Mass379.17
IUPAC Name1-[1-amino-5-(4-methylphenyl)-6,7,8,9-tetrahydrothieno[2,3-c]isoquinolin-2-yl]-2-(dimethylamino)ethanone
SMILESCc1ccc(-c2nc3sc(C(=O)CN(C)C)c(N)c3c3c2CCCC3)cc1
InChIInChI=1S/C22H25N3OS/c1-13-8-10-14(11-9-13)20-16-7-5-4-6-15(16)18-19(23)21(27-22(18)24-20)17(26)12-25(2)3/h8-11H,4-7,12,23H2,1-3H3
InChIKeyBQVMWVCGFIQQGH-UHFFFAOYSA-N
XLogP4.48
TPSA59.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.53
LogP ≤ 54.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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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]-2-(dimethylamino)ethanone?
The IUPAC name of 1-[1-amino-5-(4-methylphenyl)-6,7,8,9-tetrahydrothieno[2,3-c]isoquinolin-2-yl]-2-(dimethylamino)ethanone (CID 170895631) is 1-[1-amino-5-(4-methylphenyl)-6,7,8,9-tetrahydrothieno[2,3-c]isoquinolin-2-yl]-2-(dimethylamino)ethanone.
What is the SMILES notation for 1-[1-amino-5-(4-methylphenyl)-6,7,8,9-tetrahydrothieno[2,3-c]isoquinolin-2-yl]-2-(dimethylamino)ethanone?
The canonical SMILES for 1-[1-amino-5-(4-methylphenyl)-6,7,8,9-tetrahydrothieno[2,3-c]isoquinolin-2-yl]-2-(dimethylamino)ethanone is Cc1ccc(-c2nc3sc(C(=O)CN(C)C)c(N)c3c3c2CCCC3)cc1.
What is the InChIKey of 1-[1-amino-5-(4-methylphenyl)-6,7,8,9-tetrahydrothieno[2,3-c]isoquinolin-2-yl]-2-(dimethylamino)ethanone?
The InChIKey is BQVMWVCGFIQQGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3OS/c1-13-8-10-14(11-9-13)20-16-7-5-4-6-15(16)18-19(23)21(27-22(18)24-20)17(26)12-25(2)3/h8-11H,4-7,12,23H2,1-3H3.
What are the key properties of 1-[1-amino-5-(4-methylphenyl)-6,7,8,9-tetrahydrothieno[2,3-c]isoquinolin-2-yl]-2-(dimethylamino)ethanone?
1-[1-amino-5-(4-methylphenyl)-6,7,8,9-tetrahydrothieno[2,3-c]isoquinolin-2-yl]-2-(dimethylamino)ethanone has a molecular weight of 379.53 g/mol, XLogP of 4.48, 4 rotatable bonds, 1 hydrogen bond donors, and 5 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]-2-(dimethylamino)ethanone is sourced from PubChem (CID 170895631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).