S-[3-(furan-2-carbonylsulfanyl)quinoxalin-2-yl] furan-2-carbothioate

C18H10N2O4S2 — CID 5211371

IUPACS-[3-(furan-2-carbonylsulfanyl)quinoxalin-2-yl] furan-2-carbothioate
SMILESO=C(Sc1nc2ccccc2nc1SC(=O)c1ccco1)c1ccco1
InChIInChI=1S/C18H10N2O4S2/c21-17(13-7-3-9-23-13)25-15-16(26-18(22)14-8-4-10-24-14)20-12-6-2-1-5-11(12)19-15/h1-10H
InChIKeyXGJDSEAGOYEJKD-UHFFFAOYSA-N
MW382.42 g/mol
LogP4.68
Rot. Bonds4

About S-[3-(furan-2-carbonylsulfanyl)quinoxalin-2-yl] furan-2-carbothioate

S-[3-(furan-2-carbonylsulfanyl)quinoxalin-2-yl] furan-2-carbothioate (PubChem CID 5211371) has the molecular formula C18H10N2O4S2 and a molecular weight of 382.42 g/mol. Its IUPAC name is S-[3-(furan-2-carbonylsulfanyl)quinoxalin-2-yl] furan-2-carbothioate.

Molecular Properties

Compound NameS-[3-(furan-2-carbonylsulfanyl)quinoxalin-2-yl] furan-2-carbothioate
PubChem CID5211371
Molecular FormulaC18H10N2O4S2
Molecular Weight382.42 g/mol
Exact Mass382.01
IUPAC NameS-[3-(furan-2-carbonylsulfanyl)quinoxalin-2-yl] furan-2-carbothioate
SMILESO=C(Sc1nc2ccccc2nc1SC(=O)c1ccco1)c1ccco1
InChIInChI=1S/C18H10N2O4S2/c21-17(13-7-3-9-23-13)25-15-16(26-18(22)14-8-4-10-24-14)20-12-6-2-1-5-11(12)19-15/h1-10H
InChIKeyXGJDSEAGOYEJKD-UHFFFAOYSA-N
XLogP4.68
TPSA86.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.42
LogP ≤ 54.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

1-[4-(furan-2-carbonyl)piperazin-1-yl]-2-[3-[2-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxoethyl]sulfanylquinoxalin-2-yl]sulfanylethanone
CID 23966626
N-phenazin-2-ylfuran-2-carboxamide
CID 73349396
S-(4-methyl-6-oxo-1H-pyrimidin-2-yl) furan-2-carbothioate
CID 135515749
Se-(furan-2-carbonyl) furan-2-carboselenoate
CID 10967528
bis(furan-2-carbonyl)phosphanyl-(furan-2-yl)methanone
CID 18432898
Se-(furan-2-carbonylselanyl) furan-2-carboselenoate
CID 14909312
2,3-dihydro-1H-inden-2-yl(furan-2-yl)methanone
CID 65408377
S-prop-2-enyl furan-2-carbothioate
CID 20981613
furan-2-carboxylic acid;silver
CID 87285311
zinc furan-2-carboxylic acid
CID 25022579
furan-2-carboxylic acid;gold
CID 174701575
furan-2-yl(phosphanyl)methanone
CID 151549332

Frequently Asked Questions

What is the IUPAC name of S-[3-(furan-2-carbonylsulfanyl)quinoxalin-2-yl] furan-2-carbothioate?
The IUPAC name of S-[3-(furan-2-carbonylsulfanyl)quinoxalin-2-yl] furan-2-carbothioate (CID 5211371) is S-[3-(furan-2-carbonylsulfanyl)quinoxalin-2-yl] furan-2-carbothioate.
What is the SMILES notation for S-[3-(furan-2-carbonylsulfanyl)quinoxalin-2-yl] furan-2-carbothioate?
The canonical SMILES for S-[3-(furan-2-carbonylsulfanyl)quinoxalin-2-yl] furan-2-carbothioate is O=C(Sc1nc2ccccc2nc1SC(=O)c1ccco1)c1ccco1.
What is the InChIKey of S-[3-(furan-2-carbonylsulfanyl)quinoxalin-2-yl] furan-2-carbothioate?
The InChIKey is XGJDSEAGOYEJKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H10N2O4S2/c21-17(13-7-3-9-23-13)25-15-16(26-18(22)14-8-4-10-24-14)20-12-6-2-1-5-11(12)19-15/h1-10H.
What are the key properties of S-[3-(furan-2-carbonylsulfanyl)quinoxalin-2-yl] furan-2-carbothioate?
S-[3-(furan-2-carbonylsulfanyl)quinoxalin-2-yl] furan-2-carbothioate has a molecular weight of 382.42 g/mol, XLogP of 4.68, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for S-[3-(furan-2-carbonylsulfanyl)quinoxalin-2-yl] furan-2-carbothioate is sourced from PubChem (CID 5211371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).