7-[(3-ethylthiophen-2-yl)-(methylamino)methyl]-3,4-dihydro-2H-isoquinolin-1-one

C17H20N2OS — CID 79974749

IUPAC7-[(3-ethylthiophen-2-yl)-(methylamino)methyl]-3,4-dihydro-2H-isoquinolin-1-one
SMILESCCc1ccsc1C(NC)c1ccc2c(c1)C(=O)NCC2
InChIInChI=1S/C17H20N2OS/c1-3-11-7-9-21-16(11)15(18-2)13-5-4-12-6-8-19-17(20)14(12)10-13/h4-5,7,9-10,15,18H,3,6,8H2,1-2H3,(H,19,20)
InChIKeyYNSAVTOCHJNDIZ-UHFFFAOYSA-N
MW300.43 g/mol
LogP2.91
Rot. Bonds4

About 7-[(3-ethylthiophen-2-yl)-(methylamino)methyl]-3,4-dihydro-2H-isoquinolin-1-one

7-[(3-ethylthiophen-2-yl)-(methylamino)methyl]-3,4-dihydro-2H-isoquinolin-1-one (PubChem CID 79974749) has the molecular formula C17H20N2OS and a molecular weight of 300.43 g/mol. Its IUPAC name is 7-[(3-ethylthiophen-2-yl)-(methylamino)methyl]-3,4-dihydro-2H-isoquinolin-1-one.

Molecular Properties

Compound Name7-[(3-ethylthiophen-2-yl)-(methylamino)methyl]-3,4-dihydro-2H-isoquinolin-1-one
PubChem CID79974749
Molecular FormulaC17H20N2OS
Molecular Weight300.43 g/mol
Exact Mass300.13
IUPAC Name7-[(3-ethylthiophen-2-yl)-(methylamino)methyl]-3,4-dihydro-2H-isoquinolin-1-one
SMILESCCc1ccsc1C(NC)c1ccc2c(c1)C(=O)NCC2
InChIInChI=1S/C17H20N2OS/c1-3-11-7-9-21-16(11)15(18-2)13-5-4-12-6-8-19-17(20)14(12)10-13/h4-5,7,9-10,15,18H,3,6,8H2,1-2H3,(H,19,20)
InChIKeyYNSAVTOCHJNDIZ-UHFFFAOYSA-N
XLogP2.91
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.43
LogP ≤ 52.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 7-[(3-ethylthiophen-2-yl)-(methylamino)methyl]-3,4-dihydro-2H-isoquinolin-1-one?
The IUPAC name of 7-[(3-ethylthiophen-2-yl)-(methylamino)methyl]-3,4-dihydro-2H-isoquinolin-1-one (CID 79974749) is 7-[(3-ethylthiophen-2-yl)-(methylamino)methyl]-3,4-dihydro-2H-isoquinolin-1-one.
What is the SMILES notation for 7-[(3-ethylthiophen-2-yl)-(methylamino)methyl]-3,4-dihydro-2H-isoquinolin-1-one?
The canonical SMILES for 7-[(3-ethylthiophen-2-yl)-(methylamino)methyl]-3,4-dihydro-2H-isoquinolin-1-one is CCc1ccsc1C(NC)c1ccc2c(c1)C(=O)NCC2.
What is the InChIKey of 7-[(3-ethylthiophen-2-yl)-(methylamino)methyl]-3,4-dihydro-2H-isoquinolin-1-one?
The InChIKey is YNSAVTOCHJNDIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2OS/c1-3-11-7-9-21-16(11)15(18-2)13-5-4-12-6-8-19-17(20)14(12)10-13/h4-5,7,9-10,15,18H,3,6,8H2,1-2H3,(H,19,20).
What are the key properties of 7-[(3-ethylthiophen-2-yl)-(methylamino)methyl]-3,4-dihydro-2H-isoquinolin-1-one?
7-[(3-ethylthiophen-2-yl)-(methylamino)methyl]-3,4-dihydro-2H-isoquinolin-1-one has a molecular weight of 300.43 g/mol, XLogP of 2.91, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(3-ethylthiophen-2-yl)-(methylamino)methyl]-3,4-dihydro-2H-isoquinolin-1-one is sourced from PubChem (CID 79974749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).