2,8-bis(thiophen-2-ylmethyl)pyrido[4,3-b][1,6]naphthyridine-1,9-dione

C21H15N3O2S2 — CID 20855150

IUPAC2,8-bis(thiophen-2-ylmethyl)pyrido[4,3-b][1,6]naphthyridine-1,9-dione
SMILESO=c1c2cc3c(=O)n(Cc4cccs4)ccc3nc2ccn1Cc1cccs1
InChIInChI=1S/C21H15N3O2S2/c25-20-16-11-17-19(6-8-24(21(17)26)13-15-4-2-10-28-15)22-18(16)5-7-23(20)12-14-3-1-9-27-14/h1-11H,12-13H2
InChIKeyBAYKEFQGQCASGA-UHFFFAOYSA-N
MW405.50 g/mol
LogP3.93
Rot. Bonds4

About 2,8-bis(thiophen-2-ylmethyl)pyrido[4,3-b][1,6]naphthyridine-1,9-dione

2,8-bis(thiophen-2-ylmethyl)pyrido[4,3-b][1,6]naphthyridine-1,9-dione (PubChem CID 20855150) has the molecular formula C21H15N3O2S2 and a molecular weight of 405.50 g/mol. Its IUPAC name is 2,8-bis(thiophen-2-ylmethyl)pyrido[4,3-b][1,6]naphthyridine-1,9-dione.

Molecular Properties

Compound Name2,8-bis(thiophen-2-ylmethyl)pyrido[4,3-b][1,6]naphthyridine-1,9-dione
PubChem CID20855150
Molecular FormulaC21H15N3O2S2
Molecular Weight405.50 g/mol
Exact Mass405.06
IUPAC Name2,8-bis(thiophen-2-ylmethyl)pyrido[4,3-b][1,6]naphthyridine-1,9-dione
SMILESO=c1c2cc3c(=O)n(Cc4cccs4)ccc3nc2ccn1Cc1cccs1
InChIInChI=1S/C21H15N3O2S2/c25-20-16-11-17-19(6-8-24(21(17)26)13-15-4-2-10-28-15)22-18(16)5-7-23(20)12-14-3-1-9-27-14/h1-11H,12-13H2
InChIKeyBAYKEFQGQCASGA-UHFFFAOYSA-N
XLogP3.93
TPSA56.89 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.50
LogP ≤ 53.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,8-bis(thiophen-2-ylmethyl)pyrido[4,3-b][1,6]naphthyridine-1,9-dione?
The IUPAC name of 2,8-bis(thiophen-2-ylmethyl)pyrido[4,3-b][1,6]naphthyridine-1,9-dione (CID 20855150) is 2,8-bis(thiophen-2-ylmethyl)pyrido[4,3-b][1,6]naphthyridine-1,9-dione.
What is the SMILES notation for 2,8-bis(thiophen-2-ylmethyl)pyrido[4,3-b][1,6]naphthyridine-1,9-dione?
The canonical SMILES for 2,8-bis(thiophen-2-ylmethyl)pyrido[4,3-b][1,6]naphthyridine-1,9-dione is O=c1c2cc3c(=O)n(Cc4cccs4)ccc3nc2ccn1Cc1cccs1.
What is the InChIKey of 2,8-bis(thiophen-2-ylmethyl)pyrido[4,3-b][1,6]naphthyridine-1,9-dione?
The InChIKey is BAYKEFQGQCASGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15N3O2S2/c25-20-16-11-17-19(6-8-24(21(17)26)13-15-4-2-10-28-15)22-18(16)5-7-23(20)12-14-3-1-9-27-14/h1-11H,12-13H2.
What are the key properties of 2,8-bis(thiophen-2-ylmethyl)pyrido[4,3-b][1,6]naphthyridine-1,9-dione?
2,8-bis(thiophen-2-ylmethyl)pyrido[4,3-b][1,6]naphthyridine-1,9-dione has a molecular weight of 405.50 g/mol, XLogP of 3.93, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,8-bis(thiophen-2-ylmethyl)pyrido[4,3-b][1,6]naphthyridine-1,9-dione is sourced from PubChem (CID 20855150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).