2,4-bis(ethylsulfanyl)pyrimido[5,4-c]cinnoline

C14H14N4S2 — CID 10756796

IUPAC2,4-bis(ethylsulfanyl)pyrimido[5,4-c]cinnoline
SMILESCCSc1nc(SCC)c2nnc3ccccc3c2n1
InChIInChI=1S/C14H14N4S2/c1-3-19-13-12-11(15-14(16-13)20-4-2)9-7-5-6-8-10(9)17-18-12/h5-8H,3-4H2,1-2H3
InChIKeyQWFPFEBUGGZIQC-UHFFFAOYSA-N
MW302.43 g/mol
LogP3.80
Rot. Bonds4

About 2,4-bis(ethylsulfanyl)pyrimido[5,4-c]cinnoline

2,4-bis(ethylsulfanyl)pyrimido[5,4-c]cinnoline (PubChem CID 10756796) has the molecular formula C14H14N4S2 and a molecular weight of 302.43 g/mol. Its IUPAC name is 2,4-bis(ethylsulfanyl)pyrimido[5,4-c]cinnoline.

Molecular Properties

Compound Name2,4-bis(ethylsulfanyl)pyrimido[5,4-c]cinnoline
PubChem CID10756796
Molecular FormulaC14H14N4S2
Molecular Weight302.43 g/mol
Exact Mass302.07
IUPAC Name2,4-bis(ethylsulfanyl)pyrimido[5,4-c]cinnoline
SMILESCCSc1nc(SCC)c2nnc3ccccc3c2n1
InChIInChI=1S/C14H14N4S2/c1-3-19-13-12-11(15-14(16-13)20-4-2)9-7-5-6-8-10(9)17-18-12/h5-8H,3-4H2,1-2H3
InChIKeyQWFPFEBUGGZIQC-UHFFFAOYSA-N
XLogP3.80
TPSA51.56 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.43
LogP ≤ 53.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,4-bis(ethylsulfanyl)pyrimido[5,4-c]cinnoline?
The IUPAC name of 2,4-bis(ethylsulfanyl)pyrimido[5,4-c]cinnoline (CID 10756796) is 2,4-bis(ethylsulfanyl)pyrimido[5,4-c]cinnoline.
What is the SMILES notation for 2,4-bis(ethylsulfanyl)pyrimido[5,4-c]cinnoline?
The canonical SMILES for 2,4-bis(ethylsulfanyl)pyrimido[5,4-c]cinnoline is CCSc1nc(SCC)c2nnc3ccccc3c2n1.
What is the InChIKey of 2,4-bis(ethylsulfanyl)pyrimido[5,4-c]cinnoline?
The InChIKey is QWFPFEBUGGZIQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N4S2/c1-3-19-13-12-11(15-14(16-13)20-4-2)9-7-5-6-8-10(9)17-18-12/h5-8H,3-4H2,1-2H3.
What are the key properties of 2,4-bis(ethylsulfanyl)pyrimido[5,4-c]cinnoline?
2,4-bis(ethylsulfanyl)pyrimido[5,4-c]cinnoline has a molecular weight of 302.43 g/mol, XLogP of 3.80, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-bis(ethylsulfanyl)pyrimido[5,4-c]cinnoline is sourced from PubChem (CID 10756796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).