2-[(dimethylamino)methyl]-7-fluoro-9-methoxy-4H-thieno[2,3-c]isoquinolin-5-one

C15H15FN2O2S — CID 58024741

IUPAC2-[(dimethylamino)methyl]-7-fluoro-9-methoxy-4H-thieno[2,3-c]isoquinolin-5-one
SMILESCOc1cc(F)cc2c(=O)[nH]c3sc(CN(C)C)cc3c12
InChIInChI=1S/C15H15FN2O2S/c1-18(2)7-9-6-11-13-10(14(19)17-15(11)21-9)4-8(16)5-12(13)20-3/h4-6H,7H2,1-3H3,(H,17,19)
InChIKeyNEMPRLRWQZEZPG-UHFFFAOYSA-N
MW306.36 g/mol
LogP2.95
Rot. Bonds3

About 2-[(dimethylamino)methyl]-7-fluoro-9-methoxy-4H-thieno[2,3-c]isoquinolin-5-one

2-[(dimethylamino)methyl]-7-fluoro-9-methoxy-4H-thieno[2,3-c]isoquinolin-5-one (PubChem CID 58024741) has the molecular formula C15H15FN2O2S and a molecular weight of 306.36 g/mol. Its IUPAC name is 2-[(dimethylamino)methyl]-7-fluoro-9-methoxy-4H-thieno[2,3-c]isoquinolin-5-one.

Molecular Properties

Compound Name2-[(dimethylamino)methyl]-7-fluoro-9-methoxy-4H-thieno[2,3-c]isoquinolin-5-one
PubChem CID58024741
Molecular FormulaC15H15FN2O2S
Molecular Weight306.36 g/mol
Exact Mass306.08
IUPAC Name2-[(dimethylamino)methyl]-7-fluoro-9-methoxy-4H-thieno[2,3-c]isoquinolin-5-one
SMILESCOc1cc(F)cc2c(=O)[nH]c3sc(CN(C)C)cc3c12
InChIInChI=1S/C15H15FN2O2S/c1-18(2)7-9-6-11-13-10(14(19)17-15(11)21-9)4-8(16)5-12(13)20-3/h4-6H,7H2,1-3H3,(H,17,19)
InChIKeyNEMPRLRWQZEZPG-UHFFFAOYSA-N
XLogP2.95
TPSA45.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.36
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(dimethylamino)methyl]-7-fluoro-9-methoxy-4H-thieno[2,3-c]isoquinolin-5-one?
The IUPAC name of 2-[(dimethylamino)methyl]-7-fluoro-9-methoxy-4H-thieno[2,3-c]isoquinolin-5-one (CID 58024741) is 2-[(dimethylamino)methyl]-7-fluoro-9-methoxy-4H-thieno[2,3-c]isoquinolin-5-one.
What is the SMILES notation for 2-[(dimethylamino)methyl]-7-fluoro-9-methoxy-4H-thieno[2,3-c]isoquinolin-5-one?
The canonical SMILES for 2-[(dimethylamino)methyl]-7-fluoro-9-methoxy-4H-thieno[2,3-c]isoquinolin-5-one is COc1cc(F)cc2c(=O)[nH]c3sc(CN(C)C)cc3c12.
What is the InChIKey of 2-[(dimethylamino)methyl]-7-fluoro-9-methoxy-4H-thieno[2,3-c]isoquinolin-5-one?
The InChIKey is NEMPRLRWQZEZPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15FN2O2S/c1-18(2)7-9-6-11-13-10(14(19)17-15(11)21-9)4-8(16)5-12(13)20-3/h4-6H,7H2,1-3H3,(H,17,19).
What are the key properties of 2-[(dimethylamino)methyl]-7-fluoro-9-methoxy-4H-thieno[2,3-c]isoquinolin-5-one?
2-[(dimethylamino)methyl]-7-fluoro-9-methoxy-4H-thieno[2,3-c]isoquinolin-5-one has a molecular weight of 306.36 g/mol, XLogP of 2.95, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(dimethylamino)methyl]-7-fluoro-9-methoxy-4H-thieno[2,3-c]isoquinolin-5-one is sourced from PubChem (CID 58024741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).