4-ethyl-4-oxo-[1,4]benzothiaphosphinino[2,3-b]furan-3-amine

C12H12NO2PS — CID 147618395

IUPAC4-ethyl-4-oxo-[1,4]benzothiaphosphinino[2,3-b]furan-3-amine
SMILESCCP1(=O)c2ccccc2Sc2occ(N)c21
InChIInChI=1S/C12H12NO2PS/c1-2-16(14)9-5-3-4-6-10(9)17-12-11(16)8(13)7-15-12/h3-7H,2,13H2,1H3
InChIKeyGDJMFQHUZSAPGV-UHFFFAOYSA-N
MW265.27 g/mol
LogP2.66
Rot. Bonds1

About 4-ethyl-4-oxo-[1,4]benzothiaphosphinino[2,3-b]furan-3-amine

4-ethyl-4-oxo-[1,4]benzothiaphosphinino[2,3-b]furan-3-amine (PubChem CID 147618395) has the molecular formula C12H12NO2PS and a molecular weight of 265.27 g/mol. Its IUPAC name is 4-ethyl-4-oxo-[1,4]benzothiaphosphinino[2,3-b]furan-3-amine.

Molecular Properties

Compound Name4-ethyl-4-oxo-[1,4]benzothiaphosphinino[2,3-b]furan-3-amine
PubChem CID147618395
Molecular FormulaC12H12NO2PS
Molecular Weight265.27 g/mol
Exact Mass265.03
IUPAC Name4-ethyl-4-oxo-[1,4]benzothiaphosphinino[2,3-b]furan-3-amine
SMILESCCP1(=O)c2ccccc2Sc2occ(N)c21
InChIInChI=1S/C12H12NO2PS/c1-2-16(14)9-5-3-4-6-10(9)17-12-11(16)8(13)7-15-12/h3-7H,2,13H2,1H3
InChIKeyGDJMFQHUZSAPGV-UHFFFAOYSA-N
XLogP2.66
TPSA56.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.27
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-ethyl-4-oxo-[1,4]benzothiaphosphinino[2,3-b]furan-3-amine?
The IUPAC name of 4-ethyl-4-oxo-[1,4]benzothiaphosphinino[2,3-b]furan-3-amine (CID 147618395) is 4-ethyl-4-oxo-[1,4]benzothiaphosphinino[2,3-b]furan-3-amine.
What is the SMILES notation for 4-ethyl-4-oxo-[1,4]benzothiaphosphinino[2,3-b]furan-3-amine?
The canonical SMILES for 4-ethyl-4-oxo-[1,4]benzothiaphosphinino[2,3-b]furan-3-amine is CCP1(=O)c2ccccc2Sc2occ(N)c21.
What is the InChIKey of 4-ethyl-4-oxo-[1,4]benzothiaphosphinino[2,3-b]furan-3-amine?
The InChIKey is GDJMFQHUZSAPGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12NO2PS/c1-2-16(14)9-5-3-4-6-10(9)17-12-11(16)8(13)7-15-12/h3-7H,2,13H2,1H3.
What are the key properties of 4-ethyl-4-oxo-[1,4]benzothiaphosphinino[2,3-b]furan-3-amine?
4-ethyl-4-oxo-[1,4]benzothiaphosphinino[2,3-b]furan-3-amine has a molecular weight of 265.27 g/mol, XLogP of 2.66, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-4-oxo-[1,4]benzothiaphosphinino[2,3-b]furan-3-amine is sourced from PubChem (CID 147618395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).