1-amino-2-[hydroxy(pyridin-4-yl)methyl]-6,7,8,9-tetrahydro-4H-thieno[2,3-c]isoquinolin-5-one

C17H17N3O2S — CID 155541265

IUPAC1-amino-2-[hydroxy(pyridin-4-yl)methyl]-6,7,8,9-tetrahydro-4H-thieno[2,3-c]isoquinolin-5-one
SMILESNc1c(C(O)c2ccncc2)sc2[nH]c(=O)c3c(c12)CCCC3
InChIInChI=1S/C17H17N3O2S/c18-13-12-10-3-1-2-4-11(10)16(22)20-17(12)23-15(13)14(21)9-5-7-19-8-6-9/h5-8,14,21H,1-4,18H2,(H,20,22)
InChIKeyGBOMRJPJEJZFCY-UHFFFAOYSA-N
MW327.41 g/mol
LogP2.53
Rot. Bonds2

About 1-amino-2-[hydroxy(pyridin-4-yl)methyl]-6,7,8,9-tetrahydro-4H-thieno[2,3-c]isoquinolin-5-one

1-amino-2-[hydroxy(pyridin-4-yl)methyl]-6,7,8,9-tetrahydro-4H-thieno[2,3-c]isoquinolin-5-one (PubChem CID 155541265) has the molecular formula C17H17N3O2S and a molecular weight of 327.41 g/mol. Its IUPAC name is 1-amino-2-[hydroxy(pyridin-4-yl)methyl]-6,7,8,9-tetrahydro-4H-thieno[2,3-c]isoquinolin-5-one.

Molecular Properties

Compound Name1-amino-2-[hydroxy(pyridin-4-yl)methyl]-6,7,8,9-tetrahydro-4H-thieno[2,3-c]isoquinolin-5-one
PubChem CID155541265
Molecular FormulaC17H17N3O2S
Molecular Weight327.41 g/mol
Exact Mass327.10
IUPAC Name1-amino-2-[hydroxy(pyridin-4-yl)methyl]-6,7,8,9-tetrahydro-4H-thieno[2,3-c]isoquinolin-5-one
SMILESNc1c(C(O)c2ccncc2)sc2[nH]c(=O)c3c(c12)CCCC3
InChIInChI=1S/C17H17N3O2S/c18-13-12-10-3-1-2-4-11(10)16(22)20-17(12)23-15(13)14(21)9-5-7-19-8-6-9/h5-8,14,21H,1-4,18H2,(H,20,22)
InChIKeyGBOMRJPJEJZFCY-UHFFFAOYSA-N
XLogP2.53
TPSA92.00 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.41
LogP ≤ 52.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-amino-2-[hydroxy(pyridin-4-yl)methyl]-6,7,8,9-tetrahydro-4H-thieno[2,3-c]isoquinolin-5-one?
The IUPAC name of 1-amino-2-[hydroxy(pyridin-4-yl)methyl]-6,7,8,9-tetrahydro-4H-thieno[2,3-c]isoquinolin-5-one (CID 155541265) is 1-amino-2-[hydroxy(pyridin-4-yl)methyl]-6,7,8,9-tetrahydro-4H-thieno[2,3-c]isoquinolin-5-one.
What is the SMILES notation for 1-amino-2-[hydroxy(pyridin-4-yl)methyl]-6,7,8,9-tetrahydro-4H-thieno[2,3-c]isoquinolin-5-one?
The canonical SMILES for 1-amino-2-[hydroxy(pyridin-4-yl)methyl]-6,7,8,9-tetrahydro-4H-thieno[2,3-c]isoquinolin-5-one is Nc1c(C(O)c2ccncc2)sc2[nH]c(=O)c3c(c12)CCCC3.
What is the InChIKey of 1-amino-2-[hydroxy(pyridin-4-yl)methyl]-6,7,8,9-tetrahydro-4H-thieno[2,3-c]isoquinolin-5-one?
The InChIKey is GBOMRJPJEJZFCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3O2S/c18-13-12-10-3-1-2-4-11(10)16(22)20-17(12)23-15(13)14(21)9-5-7-19-8-6-9/h5-8,14,21H,1-4,18H2,(H,20,22).
What are the key properties of 1-amino-2-[hydroxy(pyridin-4-yl)methyl]-6,7,8,9-tetrahydro-4H-thieno[2,3-c]isoquinolin-5-one?
1-amino-2-[hydroxy(pyridin-4-yl)methyl]-6,7,8,9-tetrahydro-4H-thieno[2,3-c]isoquinolin-5-one has a molecular weight of 327.41 g/mol, XLogP of 2.53, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-2-[hydroxy(pyridin-4-yl)methyl]-6,7,8,9-tetrahydro-4H-thieno[2,3-c]isoquinolin-5-one is sourced from PubChem (CID 155541265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).