1-(phenylsulfanylmethylidene)-4H-isoquinolin-3-one

C16H13NOS — CID 139508679

IUPAC1-(phenylsulfanylmethylidene)-4H-isoquinolin-3-one
SMILESO=C1Cc2ccccc2C(=CSc2ccccc2)N1
InChIInChI=1S/C16H13NOS/c18-16-10-12-6-4-5-9-14(12)15(17-16)11-19-13-7-2-1-3-8-13/h1-9,11H,10H2,(H,17,18)
InChIKeyLJOFWAVSDMRHFV-UHFFFAOYSA-N
MW267.35 g/mol
LogP3.45
Rot. Bonds2

About 1-(phenylsulfanylmethylidene)-4H-isoquinolin-3-one

1-(phenylsulfanylmethylidene)-4H-isoquinolin-3-one (PubChem CID 139508679) has the molecular formula C16H13NOS and a molecular weight of 267.35 g/mol. Its IUPAC name is 1-(phenylsulfanylmethylidene)-4H-isoquinolin-3-one.

Molecular Properties

Compound Name1-(phenylsulfanylmethylidene)-4H-isoquinolin-3-one
PubChem CID139508679
Molecular FormulaC16H13NOS
Molecular Weight267.35 g/mol
Exact Mass267.07
IUPAC Name1-(phenylsulfanylmethylidene)-4H-isoquinolin-3-one
SMILESO=C1Cc2ccccc2C(=CSc2ccccc2)N1
InChIInChI=1S/C16H13NOS/c18-16-10-12-6-4-5-9-14(12)15(17-16)11-19-13-7-2-1-3-8-13/h1-9,11H,10H2,(H,17,18)
InChIKeyLJOFWAVSDMRHFV-UHFFFAOYSA-N
XLogP3.45
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.35
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(phenylsulfanylmethylidene)-4H-isoquinolin-3-one?
The IUPAC name of 1-(phenylsulfanylmethylidene)-4H-isoquinolin-3-one (CID 139508679) is 1-(phenylsulfanylmethylidene)-4H-isoquinolin-3-one.
What is the SMILES notation for 1-(phenylsulfanylmethylidene)-4H-isoquinolin-3-one?
The canonical SMILES for 1-(phenylsulfanylmethylidene)-4H-isoquinolin-3-one is O=C1Cc2ccccc2C(=CSc2ccccc2)N1.
What is the InChIKey of 1-(phenylsulfanylmethylidene)-4H-isoquinolin-3-one?
The InChIKey is LJOFWAVSDMRHFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13NOS/c18-16-10-12-6-4-5-9-14(12)15(17-16)11-19-13-7-2-1-3-8-13/h1-9,11H,10H2,(H,17,18).
What are the key properties of 1-(phenylsulfanylmethylidene)-4H-isoquinolin-3-one?
1-(phenylsulfanylmethylidene)-4H-isoquinolin-3-one has a molecular weight of 267.35 g/mol, XLogP of 3.45, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(phenylsulfanylmethylidene)-4H-isoquinolin-3-one is sourced from PubChem (CID 139508679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).