7,8,10-trimethyl-4-sulfanylidenebenzo[g]pteridin-2-one

C13H12N4OS — CID 102221390

IUPAC7,8,10-trimethyl-4-sulfanylidenebenzo[g]pteridin-2-one
SMILESCc1cc2nc3c(=S)[nH]c(=O)nc-3n(C)c2cc1C
InChIInChI=1S/C13H12N4OS/c1-6-4-8-9(5-7(6)2)17(3)11-10(14-8)12(19)16-13(18)15-11/h4-5H,1-3H3,(H,16,18,19)
InChIKeyIDNDDTMMZUJANE-UHFFFAOYSA-N
MW272.33 g/mol
LogP2.11
Rot. Bonds

About 7,8,10-trimethyl-4-sulfanylidenebenzo[g]pteridin-2-one

7,8,10-trimethyl-4-sulfanylidenebenzo[g]pteridin-2-one (PubChem CID 102221390) has the molecular formula C13H12N4OS and a molecular weight of 272.33 g/mol. Its IUPAC name is 7,8,10-trimethyl-4-sulfanylidenebenzo[g]pteridin-2-one.

Molecular Properties

Compound Name7,8,10-trimethyl-4-sulfanylidenebenzo[g]pteridin-2-one
PubChem CID102221390
Molecular FormulaC13H12N4OS
Molecular Weight272.33 g/mol
Exact Mass272.07
IUPAC Name7,8,10-trimethyl-4-sulfanylidenebenzo[g]pteridin-2-one
SMILESCc1cc2nc3c(=S)[nH]c(=O)nc-3n(C)c2cc1C
InChIInChI=1S/C13H12N4OS/c1-6-4-8-9(5-7(6)2)17(3)11-10(14-8)12(19)16-13(18)15-11/h4-5H,1-3H3,(H,16,18,19)
InChIKeyIDNDDTMMZUJANE-UHFFFAOYSA-N
XLogP2.11
TPSA63.57 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.33
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7,8,10-trimethyl-4-sulfanylidenebenzo[g]pteridin-2-one?
The IUPAC name of 7,8,10-trimethyl-4-sulfanylidenebenzo[g]pteridin-2-one (CID 102221390) is 7,8,10-trimethyl-4-sulfanylidenebenzo[g]pteridin-2-one.
What is the SMILES notation for 7,8,10-trimethyl-4-sulfanylidenebenzo[g]pteridin-2-one?
The canonical SMILES for 7,8,10-trimethyl-4-sulfanylidenebenzo[g]pteridin-2-one is Cc1cc2nc3c(=S)[nH]c(=O)nc-3n(C)c2cc1C.
What is the InChIKey of 7,8,10-trimethyl-4-sulfanylidenebenzo[g]pteridin-2-one?
The InChIKey is IDNDDTMMZUJANE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N4OS/c1-6-4-8-9(5-7(6)2)17(3)11-10(14-8)12(19)16-13(18)15-11/h4-5H,1-3H3,(H,16,18,19).
What are the key properties of 7,8,10-trimethyl-4-sulfanylidenebenzo[g]pteridin-2-one?
7,8,10-trimethyl-4-sulfanylidenebenzo[g]pteridin-2-one has a molecular weight of 272.33 g/mol, XLogP of 2.11, 0 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7,8,10-trimethyl-4-sulfanylidenebenzo[g]pteridin-2-one is sourced from PubChem (CID 102221390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).