7-(3-amino-5-chloropyrazin-2-yl)sulfanyl-8-chloro-2-methylisoquinolin-1-one

C14H10Cl2N4OS — CID 171837059

IUPAC7-(3-amino-5-chloropyrazin-2-yl)sulfanyl-8-chloro-2-methylisoquinolin-1-one
SMILESCn1ccc2ccc(Sc3ncc(Cl)nc3N)c(Cl)c2c1=O
InChIInChI=1S/C14H10Cl2N4OS/c1-20-5-4-7-2-3-8(11(16)10(7)14(20)21)22-13-12(17)19-9(15)6-18-13/h2-6H,1H3,(H2,17,19)
InChIKeySRWMNZQEDVUOOM-UHFFFAOYSA-N
MW353.23 g/mol
LogP3.37
Rot. Bonds2

About 7-(3-amino-5-chloropyrazin-2-yl)sulfanyl-8-chloro-2-methylisoquinolin-1-one

7-(3-amino-5-chloropyrazin-2-yl)sulfanyl-8-chloro-2-methylisoquinolin-1-one (PubChem CID 171837059) has the molecular formula C14H10Cl2N4OS and a molecular weight of 353.23 g/mol. Its IUPAC name is 7-(3-amino-5-chloropyrazin-2-yl)sulfanyl-8-chloro-2-methylisoquinolin-1-one.

Molecular Properties

Compound Name7-(3-amino-5-chloropyrazin-2-yl)sulfanyl-8-chloro-2-methylisoquinolin-1-one
PubChem CID171837059
Molecular FormulaC14H10Cl2N4OS
Molecular Weight353.23 g/mol
Exact Mass352.00
IUPAC Name7-(3-amino-5-chloropyrazin-2-yl)sulfanyl-8-chloro-2-methylisoquinolin-1-one
SMILESCn1ccc2ccc(Sc3ncc(Cl)nc3N)c(Cl)c2c1=O
InChIInChI=1S/C14H10Cl2N4OS/c1-20-5-4-7-2-3-8(11(16)10(7)14(20)21)22-13-12(17)19-9(15)6-18-13/h2-6H,1H3,(H2,17,19)
InChIKeySRWMNZQEDVUOOM-UHFFFAOYSA-N
XLogP3.37
TPSA73.80 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.23
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 7-(3-amino-5-chloropyrazin-2-yl)sulfanyl-8-chloro-2-methylisoquinolin-1-one?
The IUPAC name of 7-(3-amino-5-chloropyrazin-2-yl)sulfanyl-8-chloro-2-methylisoquinolin-1-one (CID 171837059) is 7-(3-amino-5-chloropyrazin-2-yl)sulfanyl-8-chloro-2-methylisoquinolin-1-one.
What is the SMILES notation for 7-(3-amino-5-chloropyrazin-2-yl)sulfanyl-8-chloro-2-methylisoquinolin-1-one?
The canonical SMILES for 7-(3-amino-5-chloropyrazin-2-yl)sulfanyl-8-chloro-2-methylisoquinolin-1-one is Cn1ccc2ccc(Sc3ncc(Cl)nc3N)c(Cl)c2c1=O.
What is the InChIKey of 7-(3-amino-5-chloropyrazin-2-yl)sulfanyl-8-chloro-2-methylisoquinolin-1-one?
The InChIKey is SRWMNZQEDVUOOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10Cl2N4OS/c1-20-5-4-7-2-3-8(11(16)10(7)14(20)21)22-13-12(17)19-9(15)6-18-13/h2-6H,1H3,(H2,17,19).
What are the key properties of 7-(3-amino-5-chloropyrazin-2-yl)sulfanyl-8-chloro-2-methylisoquinolin-1-one?
7-(3-amino-5-chloropyrazin-2-yl)sulfanyl-8-chloro-2-methylisoquinolin-1-one has a molecular weight of 353.23 g/mol, XLogP of 3.37, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(3-amino-5-chloropyrazin-2-yl)sulfanyl-8-chloro-2-methylisoquinolin-1-one is sourced from PubChem (CID 171837059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).