2-(furan-2-ylmethylsulfanyl)ethyl-[(3-oxobenzo[f]chromen-1-yl)methyl]azanium

C21H20NO3S+ — CID 9265900

IUPAC2-(furan-2-ylmethylsulfanyl)ethyl-[(3-oxobenzo[f]chromen-1-yl)methyl]azanium
SMILESO=c1cc(C[NH2+]CCSCc2ccco2)c2c(ccc3ccccc32)o1
InChIInChI=1S/C21H19NO3S/c23-20-12-16(13-22-9-11-26-14-17-5-3-10-24-17)21-18-6-2-1-4-15(18)7-8-19(21)25-20/h1-8,10,12,22H,9,11,13-14H2/p+1
InChIKeyQFTLRRYDYZMJIM-UHFFFAOYSA-O
MW366.46 g/mol
LogP3.54
Rot. Bonds7

About 2-(furan-2-ylmethylsulfanyl)ethyl-[(3-oxobenzo[f]chromen-1-yl)methyl]azanium

2-(furan-2-ylmethylsulfanyl)ethyl-[(3-oxobenzo[f]chromen-1-yl)methyl]azanium (PubChem CID 9265900) has the molecular formula C21H20NO3S+ and a molecular weight of 366.46 g/mol. Its IUPAC name is 2-(furan-2-ylmethylsulfanyl)ethyl-[(3-oxobenzo[f]chromen-1-yl)methyl]azanium.

Molecular Properties

Compound Name2-(furan-2-ylmethylsulfanyl)ethyl-[(3-oxobenzo[f]chromen-1-yl)methyl]azanium
PubChem CID9265900
Molecular FormulaC21H20NO3S+
Molecular Weight366.46 g/mol
Exact Mass366.12
IUPAC Name2-(furan-2-ylmethylsulfanyl)ethyl-[(3-oxobenzo[f]chromen-1-yl)methyl]azanium
SMILESO=c1cc(C[NH2+]CCSCc2ccco2)c2c(ccc3ccccc32)o1
InChIInChI=1S/C21H19NO3S/c23-20-12-16(13-22-9-11-26-14-17-5-3-10-24-17)21-18-6-2-1-4-15(18)7-8-19(21)25-20/h1-8,10,12,22H,9,11,13-14H2/p+1
InChIKeyQFTLRRYDYZMJIM-UHFFFAOYSA-O
XLogP3.54
TPSA59.96 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.46
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[(1R)-1-(furan-2-yl)ethyl]-[(3-oxobenzo[f]chromen-1-yl)methyl]azanium
CID 8919746
2-(2-fluorophenyl)ethyl-[(3-oxobenzo[f]chromen-1-yl)methyl]azanium
CID 9258156
(3-oxobenzo[f]chromen-1-yl)methyl-pentan-3-ylazanium
CID 9265625
2-(3,4-dimethoxyphenyl)ethyl-[(3-oxobenzo[f]chromen-1-yl)methyl]azanium
CID 9256464
[2-(methylamino)-2-oxoethyl]-[(3-oxobenzo[f]chromen-1-yl)methyl]azanium
CID 8772091
dimethyl-[(1S)-2-[(3-oxobenzo[f]chromen-1-yl)methylazaniumyl]-1-phenylethyl]azanium
CID 9256692
6-ethyl-4-(furan-2-ylmethylsulfanylmethyl)-7-hydroxychromen-2-one
CID 78761685
dimethyl-[(3-oxobenzo[f]chromen-1-yl)methyl]azanium
CID 8931831
1-(pyrrolidin-1-ium-1-ylmethyl)benzo[f]chromen-3-one
CID 8901538
1-(cyclopentylsulfanylmethyl)benzo[f]chromen-3-one
CID 4821582
[(1S)-1-(3-methoxyphenyl)-2-[(3-oxobenzo[f]chromen-1-yl)methylazaniumyl]ethyl]-dimethylazanium
CID 9263009
[(3S)-1-benzylpyrrolidin-1-ium-3-yl]-[(3-oxobenzo[f]chromen-1-yl)methyl]azanium
CID 9263981

Frequently Asked Questions

What is the IUPAC name of 2-(furan-2-ylmethylsulfanyl)ethyl-[(3-oxobenzo[f]chromen-1-yl)methyl]azanium?
The IUPAC name of 2-(furan-2-ylmethylsulfanyl)ethyl-[(3-oxobenzo[f]chromen-1-yl)methyl]azanium (CID 9265900) is 2-(furan-2-ylmethylsulfanyl)ethyl-[(3-oxobenzo[f]chromen-1-yl)methyl]azanium.
What is the SMILES notation for 2-(furan-2-ylmethylsulfanyl)ethyl-[(3-oxobenzo[f]chromen-1-yl)methyl]azanium?
The canonical SMILES for 2-(furan-2-ylmethylsulfanyl)ethyl-[(3-oxobenzo[f]chromen-1-yl)methyl]azanium is O=c1cc(C[NH2+]CCSCc2ccco2)c2c(ccc3ccccc32)o1.
What is the InChIKey of 2-(furan-2-ylmethylsulfanyl)ethyl-[(3-oxobenzo[f]chromen-1-yl)methyl]azanium?
The InChIKey is QFTLRRYDYZMJIM-UHFFFAOYSA-O. The full InChI is InChI=1S/C21H19NO3S/c23-20-12-16(13-22-9-11-26-14-17-5-3-10-24-17)21-18-6-2-1-4-15(18)7-8-19(21)25-20/h1-8,10,12,22H,9,11,13-14H2/p+1.
What are the key properties of 2-(furan-2-ylmethylsulfanyl)ethyl-[(3-oxobenzo[f]chromen-1-yl)methyl]azanium?
2-(furan-2-ylmethylsulfanyl)ethyl-[(3-oxobenzo[f]chromen-1-yl)methyl]azanium has a molecular weight of 366.46 g/mol, XLogP of 3.54, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(furan-2-ylmethylsulfanyl)ethyl-[(3-oxobenzo[f]chromen-1-yl)methyl]azanium is sourced from PubChem (CID 9265900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).