3-(3-acetamido-4,6-dioxothieno[3,4-c]pyrrol-5-yl)-3-[3-ethoxy-4-(trifluoromethoxy)phenyl]propane-1-sulfinate

C20H18F3N2O7S2- — CID 146459123

IUPAC3-(3-acetamido-4,6-dioxothieno[3,4-c]pyrrol-5-yl)-3-[3-ethoxy-4-(trifluoromethoxy)phenyl]propane-1-sulfinate
SMILESCCOc1cc(C(CCS(=O)[O-])N2C(=O)c3csc(NC(C)=O)c3C2=O)ccc1OC(F)(F)F
InChIInChI=1S/C20H19F3N2O7S2/c1-3-31-15-8-11(4-5-14(15)32-20(21,22)23)13(6-7-34(29)30)25-18(27)12-9-33-17(24-10(2)26)16(12)19(25)28/h4-5,8-9,13H,3,6-7H2,1-2H3,(H,24,26)(H,29,30)/p-1
InChIKeyWLGJAIAGWIGZPS-UHFFFAOYSA-M
MW519.50 g/mol
LogP3.61
Rot. Bonds9

About 3-(3-acetamido-4,6-dioxothieno[3,4-c]pyrrol-5-yl)-3-[3-ethoxy-4-(trifluoromethoxy)phenyl]propane-1-sulfinate

3-(3-acetamido-4,6-dioxothieno[3,4-c]pyrrol-5-yl)-3-[3-ethoxy-4-(trifluoromethoxy)phenyl]propane-1-sulfinate (PubChem CID 146459123) has the molecular formula C20H18F3N2O7S2- and a molecular weight of 519.50 g/mol. Its IUPAC name is 3-(3-acetamido-4,6-dioxothieno[3,4-c]pyrrol-5-yl)-3-[3-ethoxy-4-(trifluoromethoxy)phenyl]propane-1-sulfinate.

Molecular Properties

Compound Name3-(3-acetamido-4,6-dioxothieno[3,4-c]pyrrol-5-yl)-3-[3-ethoxy-4-(trifluoromethoxy)phenyl]propane-1-sulfinate
PubChem CID146459123
Molecular FormulaC20H18F3N2O7S2-
Molecular Weight519.50 g/mol
Exact Mass519.05
IUPAC Name3-(3-acetamido-4,6-dioxothieno[3,4-c]pyrrol-5-yl)-3-[3-ethoxy-4-(trifluoromethoxy)phenyl]propane-1-sulfinate
SMILESCCOc1cc(C(CCS(=O)[O-])N2C(=O)c3csc(NC(C)=O)c3C2=O)ccc1OC(F)(F)F
InChIInChI=1S/C20H19F3N2O7S2/c1-3-31-15-8-11(4-5-14(15)32-20(21,22)23)13(6-7-34(29)30)25-18(27)12-9-33-17(24-10(2)26)16(12)19(25)28/h4-5,8-9,13H,3,6-7H2,1-2H3,(H,24,26)(H,29,30)/p-1
InChIKeyWLGJAIAGWIGZPS-UHFFFAOYSA-M
XLogP3.61
TPSA125.07 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.50
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(3-acetamido-4,6-dioxothieno[3,4-c]pyrrol-5-yl)-3-[3-ethoxy-4-(trifluoromethoxy)phenyl]propane-1-sulfinate?
The IUPAC name of 3-(3-acetamido-4,6-dioxothieno[3,4-c]pyrrol-5-yl)-3-[3-ethoxy-4-(trifluoromethoxy)phenyl]propane-1-sulfinate (CID 146459123) is 3-(3-acetamido-4,6-dioxothieno[3,4-c]pyrrol-5-yl)-3-[3-ethoxy-4-(trifluoromethoxy)phenyl]propane-1-sulfinate.
What is the SMILES notation for 3-(3-acetamido-4,6-dioxothieno[3,4-c]pyrrol-5-yl)-3-[3-ethoxy-4-(trifluoromethoxy)phenyl]propane-1-sulfinate?
The canonical SMILES for 3-(3-acetamido-4,6-dioxothieno[3,4-c]pyrrol-5-yl)-3-[3-ethoxy-4-(trifluoromethoxy)phenyl]propane-1-sulfinate is CCOc1cc(C(CCS(=O)[O-])N2C(=O)c3csc(NC(C)=O)c3C2=O)ccc1OC(F)(F)F.
What is the InChIKey of 3-(3-acetamido-4,6-dioxothieno[3,4-c]pyrrol-5-yl)-3-[3-ethoxy-4-(trifluoromethoxy)phenyl]propane-1-sulfinate?
The InChIKey is WLGJAIAGWIGZPS-UHFFFAOYSA-M. The full InChI is InChI=1S/C20H19F3N2O7S2/c1-3-31-15-8-11(4-5-14(15)32-20(21,22)23)13(6-7-34(29)30)25-18(27)12-9-33-17(24-10(2)26)16(12)19(25)28/h4-5,8-9,13H,3,6-7H2,1-2H3,(H,24,26)(H,29,30)/p-1.
What are the key properties of 3-(3-acetamido-4,6-dioxothieno[3,4-c]pyrrol-5-yl)-3-[3-ethoxy-4-(trifluoromethoxy)phenyl]propane-1-sulfinate?
3-(3-acetamido-4,6-dioxothieno[3,4-c]pyrrol-5-yl)-3-[3-ethoxy-4-(trifluoromethoxy)phenyl]propane-1-sulfinate has a molecular weight of 519.50 g/mol, XLogP of 3.61, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-acetamido-4,6-dioxothieno[3,4-c]pyrrol-5-yl)-3-[3-ethoxy-4-(trifluoromethoxy)phenyl]propane-1-sulfinate is sourced from PubChem (CID 146459123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).