N-[(4,5-dimethylthiophen-2-yl)methyl]-5-methoxyisoquinolin-1-amine

C17H18N2OS — CID 106538907

IUPACN-[(4,5-dimethylthiophen-2-yl)methyl]-5-methoxyisoquinolin-1-amine
SMILESCOc1cccc2c(NCc3cc(C)c(C)s3)nccc12
InChIInChI=1S/C17H18N2OS/c1-11-9-13(21-12(11)2)10-19-17-15-5-4-6-16(20-3)14(15)7-8-18-17/h4-9H,10H2,1-3H3,(H,18,19)
InChIKeyYPSAEOSBBRTYHF-UHFFFAOYSA-N
MW298.41 g/mol
LogP4.53
Rot. Bonds4

About N-[(4,5-dimethylthiophen-2-yl)methyl]-5-methoxyisoquinolin-1-amine

N-[(4,5-dimethylthiophen-2-yl)methyl]-5-methoxyisoquinolin-1-amine (PubChem CID 106538907) has the molecular formula C17H18N2OS and a molecular weight of 298.41 g/mol. Its IUPAC name is N-[(4,5-dimethylthiophen-2-yl)methyl]-5-methoxyisoquinolin-1-amine.

Molecular Properties

Compound NameN-[(4,5-dimethylthiophen-2-yl)methyl]-5-methoxyisoquinolin-1-amine
PubChem CID106538907
Molecular FormulaC17H18N2OS
Molecular Weight298.41 g/mol
Exact Mass298.11
IUPAC NameN-[(4,5-dimethylthiophen-2-yl)methyl]-5-methoxyisoquinolin-1-amine
SMILESCOc1cccc2c(NCc3cc(C)c(C)s3)nccc12
InChIInChI=1S/C17H18N2OS/c1-11-9-13(21-12(11)2)10-19-17-15-5-4-6-16(20-3)14(15)7-8-18-17/h4-9H,10H2,1-3H3,(H,18,19)
InChIKeyYPSAEOSBBRTYHF-UHFFFAOYSA-N
XLogP4.53
TPSA34.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.41
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze N-[(4,5-dimethylthiophen-2-yl)methyl]-5-methoxyisoquinolin-1-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-bromo-N-[(4,5-dimethylthiophen-2-yl)methyl]isoquinolin-1-amine
CID 106538906
N-[(5-chlorothiophen-2-yl)methyl]-5-methoxyisoquinolin-1-amine
CID 106538714
5-methoxy-N-(1,2-oxazol-5-ylmethyl)isoquinolin-1-amine
CID 106419042
5-methoxy-N-[(1-methylimidazol-2-yl)methyl]isoquinolin-1-amine
CID 106538538
N-[(4-bromophenyl)methyl]-5-methoxyisoquinolin-1-amine
CID 106537400
N-[(4,5-dimethylthiophen-2-yl)methyl]thieno[3,2-c]pyridin-4-amine
CID 65245920
5-methoxy-N-[(5-methyl-1H-pyrazol-4-yl)methyl]isoquinolin-1-amine
CID 106537769
5-methoxy-N-(1H-pyrazol-5-ylmethyl)isoquinolin-1-amine
CID 106537946
N-[(4,5-dimethylthiophen-2-yl)methyl]-3-fluoropyridin-2-amine
CID 65243439
N-(2,2-dimethoxyethyl)-5-methoxyisoquinolin-1-amine
CID 107389937
N-(3-chloropropyl)-5-methoxyisoquinolin-1-amine
CID 106542642
5-methoxy-N-pentylisoquinolin-1-amine
CID 106537272

Frequently Asked Questions

What is the IUPAC name of N-[(4,5-dimethylthiophen-2-yl)methyl]-5-methoxyisoquinolin-1-amine?
The IUPAC name of N-[(4,5-dimethylthiophen-2-yl)methyl]-5-methoxyisoquinolin-1-amine (CID 106538907) is N-[(4,5-dimethylthiophen-2-yl)methyl]-5-methoxyisoquinolin-1-amine.
What is the SMILES notation for N-[(4,5-dimethylthiophen-2-yl)methyl]-5-methoxyisoquinolin-1-amine?
The canonical SMILES for N-[(4,5-dimethylthiophen-2-yl)methyl]-5-methoxyisoquinolin-1-amine is COc1cccc2c(NCc3cc(C)c(C)s3)nccc12.
What is the InChIKey of N-[(4,5-dimethylthiophen-2-yl)methyl]-5-methoxyisoquinolin-1-amine?
The InChIKey is YPSAEOSBBRTYHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2OS/c1-11-9-13(21-12(11)2)10-19-17-15-5-4-6-16(20-3)14(15)7-8-18-17/h4-9H,10H2,1-3H3,(H,18,19).
What are the key properties of N-[(4,5-dimethylthiophen-2-yl)methyl]-5-methoxyisoquinolin-1-amine?
N-[(4,5-dimethylthiophen-2-yl)methyl]-5-methoxyisoquinolin-1-amine has a molecular weight of 298.41 g/mol, XLogP of 4.53, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4,5-dimethylthiophen-2-yl)methyl]-5-methoxyisoquinolin-1-amine is sourced from PubChem (CID 106538907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).