4-oxo-7,8-bis(sulfanyl)-6-sulfanylidene-1,5-dihydro-1,5-naphthyridine-3-carbonitrile

C9H5N3OS3 — CID 142025665

IUPAC4-oxo-7,8-bis(sulfanyl)-6-sulfanylidene-1,5-dihydro-1,5-naphthyridine-3-carbonitrile
SMILESN#Cc1c[nH]c2c(S)c(S)c(=S)[nH]c2c1=O
InChIInChI=1S/C9H5N3OS3/c10-1-3-2-11-5-4(6(3)13)12-9(16)8(15)7(5)14/h2,15H,(H,11,13)(H2,12,14,16)
InChIKeyYTXMAJSHHNLFGW-UHFFFAOYSA-N
MW267.36 g/mol
LogP2.03
Rot. Bonds

About 4-oxo-7,8-bis(sulfanyl)-6-sulfanylidene-1,5-dihydro-1,5-naphthyridine-3-carbonitrile

4-oxo-7,8-bis(sulfanyl)-6-sulfanylidene-1,5-dihydro-1,5-naphthyridine-3-carbonitrile (PubChem CID 142025665) has the molecular formula C9H5N3OS3 and a molecular weight of 267.36 g/mol. Its IUPAC name is 4-oxo-7,8-bis(sulfanyl)-6-sulfanylidene-1,5-dihydro-1,5-naphthyridine-3-carbonitrile.

Molecular Properties

Compound Name4-oxo-7,8-bis(sulfanyl)-6-sulfanylidene-1,5-dihydro-1,5-naphthyridine-3-carbonitrile
PubChem CID142025665
Molecular FormulaC9H5N3OS3
Molecular Weight267.36 g/mol
Exact Mass266.96
IUPAC Name4-oxo-7,8-bis(sulfanyl)-6-sulfanylidene-1,5-dihydro-1,5-naphthyridine-3-carbonitrile
SMILESN#Cc1c[nH]c2c(S)c(S)c(=S)[nH]c2c1=O
InChIInChI=1S/C9H5N3OS3/c10-1-3-2-11-5-4(6(3)13)12-9(16)8(15)7(5)14/h2,15H,(H,11,13)(H2,12,14,16)
InChIKeyYTXMAJSHHNLFGW-UHFFFAOYSA-N
XLogP2.03
TPSA72.44 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.36
LogP ≤ 52.03
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-oxo-7,8-bis(sulfanyl)-6-sulfanylidene-1,5-dihydro-1,5-naphthyridine-3-carbonitrile?
The IUPAC name of 4-oxo-7,8-bis(sulfanyl)-6-sulfanylidene-1,5-dihydro-1,5-naphthyridine-3-carbonitrile (CID 142025665) is 4-oxo-7,8-bis(sulfanyl)-6-sulfanylidene-1,5-dihydro-1,5-naphthyridine-3-carbonitrile.
What is the SMILES notation for 4-oxo-7,8-bis(sulfanyl)-6-sulfanylidene-1,5-dihydro-1,5-naphthyridine-3-carbonitrile?
The canonical SMILES for 4-oxo-7,8-bis(sulfanyl)-6-sulfanylidene-1,5-dihydro-1,5-naphthyridine-3-carbonitrile is N#Cc1c[nH]c2c(S)c(S)c(=S)[nH]c2c1=O.
What is the InChIKey of 4-oxo-7,8-bis(sulfanyl)-6-sulfanylidene-1,5-dihydro-1,5-naphthyridine-3-carbonitrile?
The InChIKey is YTXMAJSHHNLFGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5N3OS3/c10-1-3-2-11-5-4(6(3)13)12-9(16)8(15)7(5)14/h2,15H,(H,11,13)(H2,12,14,16).
What are the key properties of 4-oxo-7,8-bis(sulfanyl)-6-sulfanylidene-1,5-dihydro-1,5-naphthyridine-3-carbonitrile?
4-oxo-7,8-bis(sulfanyl)-6-sulfanylidene-1,5-dihydro-1,5-naphthyridine-3-carbonitrile has a molecular weight of 267.36 g/mol, XLogP of 2.03, 0 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-oxo-7,8-bis(sulfanyl)-6-sulfanylidene-1,5-dihydro-1,5-naphthyridine-3-carbonitrile is sourced from PubChem (CID 142025665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).