N-(7-propan-2-ylsulfanylisoquinolin-3-yl)cyclopropanecarboxamide

C16H18N2OS — CID 57411213

IUPACN-(7-propan-2-ylsulfanylisoquinolin-3-yl)cyclopropanecarboxamide
SMILESCC(C)Sc1ccc2cc(NC(=O)C3CC3)ncc2c1
InChIInChI=1S/C16H18N2OS/c1-10(2)20-14-6-5-12-8-15(17-9-13(12)7-14)18-16(19)11-3-4-11/h5-11H,3-4H2,1-2H3,(H,17,18,19)
InChIKeyPIGYIXQDQYDDKP-UHFFFAOYSA-N
MW286.40 g/mol
LogP4.08
Rot. Bonds4

About N-(7-propan-2-ylsulfanylisoquinolin-3-yl)cyclopropanecarboxamide

N-(7-propan-2-ylsulfanylisoquinolin-3-yl)cyclopropanecarboxamide (PubChem CID 57411213) has the molecular formula C16H18N2OS and a molecular weight of 286.40 g/mol. Its IUPAC name is N-(7-propan-2-ylsulfanylisoquinolin-3-yl)cyclopropanecarboxamide.

Molecular Properties

Compound NameN-(7-propan-2-ylsulfanylisoquinolin-3-yl)cyclopropanecarboxamide
PubChem CID57411213
Molecular FormulaC16H18N2OS
Molecular Weight286.40 g/mol
Exact Mass286.11
IUPAC NameN-(7-propan-2-ylsulfanylisoquinolin-3-yl)cyclopropanecarboxamide
SMILESCC(C)Sc1ccc2cc(NC(=O)C3CC3)ncc2c1
InChIInChI=1S/C16H18N2OS/c1-10(2)20-14-6-5-12-8-15(17-9-13(12)7-14)18-16(19)11-3-4-11/h5-11H,3-4H2,1-2H3,(H,17,18,19)
InChIKeyPIGYIXQDQYDDKP-UHFFFAOYSA-N
XLogP4.08
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.40
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-(7-propan-2-ylsulfanylisoquinolin-3-yl)cyclopropanecarboxamide?
The IUPAC name of N-(7-propan-2-ylsulfanylisoquinolin-3-yl)cyclopropanecarboxamide (CID 57411213) is N-(7-propan-2-ylsulfanylisoquinolin-3-yl)cyclopropanecarboxamide.
What is the SMILES notation for N-(7-propan-2-ylsulfanylisoquinolin-3-yl)cyclopropanecarboxamide?
The canonical SMILES for N-(7-propan-2-ylsulfanylisoquinolin-3-yl)cyclopropanecarboxamide is CC(C)Sc1ccc2cc(NC(=O)C3CC3)ncc2c1.
What is the InChIKey of N-(7-propan-2-ylsulfanylisoquinolin-3-yl)cyclopropanecarboxamide?
The InChIKey is PIGYIXQDQYDDKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2OS/c1-10(2)20-14-6-5-12-8-15(17-9-13(12)7-14)18-16(19)11-3-4-11/h5-11H,3-4H2,1-2H3,(H,17,18,19).
What are the key properties of N-(7-propan-2-ylsulfanylisoquinolin-3-yl)cyclopropanecarboxamide?
N-(7-propan-2-ylsulfanylisoquinolin-3-yl)cyclopropanecarboxamide has a molecular weight of 286.40 g/mol, XLogP of 4.08, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(7-propan-2-ylsulfanylisoquinolin-3-yl)cyclopropanecarboxamide is sourced from PubChem (CID 57411213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).