N-[(1-aminoisoquinolin-6-yl)methyl]-5-chlorothiophene-2-carboxamide

C15H12ClN3OS — CID 165154235

IUPACN-[(1-aminoisoquinolin-6-yl)methyl]-5-chlorothiophene-2-carboxamide
SMILESNc1nccc2cc(CNC(=O)c3ccc(Cl)s3)ccc12
InChIInChI=1S/C15H12ClN3OS/c16-13-4-3-12(21-13)15(20)19-8-9-1-2-11-10(7-9)5-6-18-14(11)17/h1-7H,8H2,(H2,17,18)(H,19,20)
InChIKeyUCTQGFIZFKWHEM-UHFFFAOYSA-N
MW317.80 g/mol
LogP3.46
Rot. Bonds3

About N-[(1-aminoisoquinolin-6-yl)methyl]-5-chlorothiophene-2-carboxamide

N-[(1-aminoisoquinolin-6-yl)methyl]-5-chlorothiophene-2-carboxamide (PubChem CID 165154235) has the molecular formula C15H12ClN3OS and a molecular weight of 317.80 g/mol. Its IUPAC name is N-[(1-aminoisoquinolin-6-yl)methyl]-5-chlorothiophene-2-carboxamide.

Molecular Properties

Compound NameN-[(1-aminoisoquinolin-6-yl)methyl]-5-chlorothiophene-2-carboxamide
PubChem CID165154235
Molecular FormulaC15H12ClN3OS
Molecular Weight317.80 g/mol
Exact Mass317.04
IUPAC NameN-[(1-aminoisoquinolin-6-yl)methyl]-5-chlorothiophene-2-carboxamide
SMILESNc1nccc2cc(CNC(=O)c3ccc(Cl)s3)ccc12
InChIInChI=1S/C15H12ClN3OS/c16-13-4-3-12(21-13)15(20)19-8-9-1-2-11-10(7-9)5-6-18-14(11)17/h1-7H,8H2,(H2,17,18)(H,19,20)
InChIKeyUCTQGFIZFKWHEM-UHFFFAOYSA-N
XLogP3.46
TPSA68.01 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.80
LogP ≤ 53.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(1-aminoisoquinolin-6-yl)methyl]-5-chlorothiophene-2-carboxamide?
The IUPAC name of N-[(1-aminoisoquinolin-6-yl)methyl]-5-chlorothiophene-2-carboxamide (CID 165154235) is N-[(1-aminoisoquinolin-6-yl)methyl]-5-chlorothiophene-2-carboxamide.
What is the SMILES notation for N-[(1-aminoisoquinolin-6-yl)methyl]-5-chlorothiophene-2-carboxamide?
The canonical SMILES for N-[(1-aminoisoquinolin-6-yl)methyl]-5-chlorothiophene-2-carboxamide is Nc1nccc2cc(CNC(=O)c3ccc(Cl)s3)ccc12.
What is the InChIKey of N-[(1-aminoisoquinolin-6-yl)methyl]-5-chlorothiophene-2-carboxamide?
The InChIKey is UCTQGFIZFKWHEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12ClN3OS/c16-13-4-3-12(21-13)15(20)19-8-9-1-2-11-10(7-9)5-6-18-14(11)17/h1-7H,8H2,(H2,17,18)(H,19,20).
What are the key properties of N-[(1-aminoisoquinolin-6-yl)methyl]-5-chlorothiophene-2-carboxamide?
N-[(1-aminoisoquinolin-6-yl)methyl]-5-chlorothiophene-2-carboxamide has a molecular weight of 317.80 g/mol, XLogP of 3.46, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1-aminoisoquinolin-6-yl)methyl]-5-chlorothiophene-2-carboxamide is sourced from PubChem (CID 165154235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).