N-(3-chloro-4-methoxyphenyl)-3-thiophen-2-ylisoquinolin-1-amine

C20H15ClN2OS — CID 58658892

IUPACN-(3-chloro-4-methoxyphenyl)-3-thiophen-2-ylisoquinolin-1-amine
SMILESCOc1ccc(Nc2nc(-c3cccs3)cc3ccccc23)cc1Cl
InChIInChI=1S/C20H15ClN2OS/c1-24-18-9-8-14(12-16(18)21)22-20-15-6-3-2-5-13(15)11-17(23-20)19-7-4-10-25-19/h2-12H,1H3,(H,22,23)
InChIKeyYUQVUOVZJVDGDZ-UHFFFAOYSA-N
MW366.87 g/mol
LogP6.37
Rot. Bonds4

About N-(3-chloro-4-methoxyphenyl)-3-thiophen-2-ylisoquinolin-1-amine

N-(3-chloro-4-methoxyphenyl)-3-thiophen-2-ylisoquinolin-1-amine (PubChem CID 58658892) has the molecular formula C20H15ClN2OS and a molecular weight of 366.87 g/mol. Its IUPAC name is N-(3-chloro-4-methoxyphenyl)-3-thiophen-2-ylisoquinolin-1-amine.

Molecular Properties

Compound NameN-(3-chloro-4-methoxyphenyl)-3-thiophen-2-ylisoquinolin-1-amine
PubChem CID58658892
Molecular FormulaC20H15ClN2OS
Molecular Weight366.87 g/mol
Exact Mass366.06
IUPAC NameN-(3-chloro-4-methoxyphenyl)-3-thiophen-2-ylisoquinolin-1-amine
SMILESCOc1ccc(Nc2nc(-c3cccs3)cc3ccccc23)cc1Cl
InChIInChI=1S/C20H15ClN2OS/c1-24-18-9-8-14(12-16(18)21)22-20-15-6-3-2-5-13(15)11-17(23-20)19-7-4-10-25-19/h2-12H,1H3,(H,22,23)
InChIKeyYUQVUOVZJVDGDZ-UHFFFAOYSA-N
XLogP6.37
TPSA34.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500366.87
LogP ≤ 56.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-4-methoxyphenyl)-3-thiophen-2-ylisoquinolin-1-amine?
The IUPAC name of N-(3-chloro-4-methoxyphenyl)-3-thiophen-2-ylisoquinolin-1-amine (CID 58658892) is N-(3-chloro-4-methoxyphenyl)-3-thiophen-2-ylisoquinolin-1-amine.
What is the SMILES notation for N-(3-chloro-4-methoxyphenyl)-3-thiophen-2-ylisoquinolin-1-amine?
The canonical SMILES for N-(3-chloro-4-methoxyphenyl)-3-thiophen-2-ylisoquinolin-1-amine is COc1ccc(Nc2nc(-c3cccs3)cc3ccccc23)cc1Cl.
What is the InChIKey of N-(3-chloro-4-methoxyphenyl)-3-thiophen-2-ylisoquinolin-1-amine?
The InChIKey is YUQVUOVZJVDGDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15ClN2OS/c1-24-18-9-8-14(12-16(18)21)22-20-15-6-3-2-5-13(15)11-17(23-20)19-7-4-10-25-19/h2-12H,1H3,(H,22,23).
What are the key properties of N-(3-chloro-4-methoxyphenyl)-3-thiophen-2-ylisoquinolin-1-amine?
N-(3-chloro-4-methoxyphenyl)-3-thiophen-2-ylisoquinolin-1-amine has a molecular weight of 366.87 g/mol, XLogP of 6.37, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-4-methoxyphenyl)-3-thiophen-2-ylisoquinolin-1-amine is sourced from PubChem (CID 58658892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).