5,7,11-triamino-7-(3-fluoro-2-methyl-4-phenoxyphenyl)-6-oxo-2-thiatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxylic acid

C25H20FN3O4S — CID 175143984

IUPAC5,7,11-triamino-7-(3-fluoro-2-methyl-4-phenoxyphenyl)-6-oxo-2-thiatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxylic acid
SMILESCc1c(C2(N)C(=O)C(N)c3c(C(=O)O)sc4c(N)ccc2c34)ccc(Oc2ccccc2)c1F
InChIInChI=1S/C25H20FN3O4S/c1-11-13(8-10-16(19(11)26)33-12-5-3-2-4-6-12)25(29)14-7-9-15(27)21-17(14)18(20(28)23(25)30)22(34-21)24(31)32/h2-10,20H,27-29H2,1H3,(H,31,32)
InChIKeyWELPYUWDDUCDGF-UHFFFAOYSA-N
MW477.52 g/mol
LogP4.21
Rot. Bonds4

About 5,7,11-triamino-7-(3-fluoro-2-methyl-4-phenoxyphenyl)-6-oxo-2-thiatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxylic acid

5,7,11-triamino-7-(3-fluoro-2-methyl-4-phenoxyphenyl)-6-oxo-2-thiatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxylic acid (PubChem CID 175143984) has the molecular formula C25H20FN3O4S and a molecular weight of 477.52 g/mol. Its IUPAC name is 5,7,11-triamino-7-(3-fluoro-2-methyl-4-phenoxyphenyl)-6-oxo-2-thiatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxylic acid.

Molecular Properties

Compound Name5,7,11-triamino-7-(3-fluoro-2-methyl-4-phenoxyphenyl)-6-oxo-2-thiatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxylic acid
PubChem CID175143984
Molecular FormulaC25H20FN3O4S
Molecular Weight477.52 g/mol
Exact Mass477.12
IUPAC Name5,7,11-triamino-7-(3-fluoro-2-methyl-4-phenoxyphenyl)-6-oxo-2-thiatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxylic acid
SMILESCc1c(C2(N)C(=O)C(N)c3c(C(=O)O)sc4c(N)ccc2c34)ccc(Oc2ccccc2)c1F
InChIInChI=1S/C25H20FN3O4S/c1-11-13(8-10-16(19(11)26)33-12-5-3-2-4-6-12)25(29)14-7-9-15(27)21-17(14)18(20(28)23(25)30)22(34-21)24(31)32/h2-10,20H,27-29H2,1H3,(H,31,32)
InChIKeyWELPYUWDDUCDGF-UHFFFAOYSA-N
XLogP4.21
TPSA141.66 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.52
LogP ≤ 54.21
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 5,7,11-triamino-7-(3-fluoro-2-methyl-4-phenoxyphenyl)-6-oxo-2-thiatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5,7,11-triamino-7-(3-fluoro-2-methyl-4-phenoxyphenyl)-6-oxo-2-thiatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxylic acid?
The IUPAC name of 5,7,11-triamino-7-(3-fluoro-2-methyl-4-phenoxyphenyl)-6-oxo-2-thiatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxylic acid (CID 175143984) is 5,7,11-triamino-7-(3-fluoro-2-methyl-4-phenoxyphenyl)-6-oxo-2-thiatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxylic acid.
What is the SMILES notation for 5,7,11-triamino-7-(3-fluoro-2-methyl-4-phenoxyphenyl)-6-oxo-2-thiatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxylic acid?
The canonical SMILES for 5,7,11-triamino-7-(3-fluoro-2-methyl-4-phenoxyphenyl)-6-oxo-2-thiatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxylic acid is Cc1c(C2(N)C(=O)C(N)c3c(C(=O)O)sc4c(N)ccc2c34)ccc(Oc2ccccc2)c1F.
What is the InChIKey of 5,7,11-triamino-7-(3-fluoro-2-methyl-4-phenoxyphenyl)-6-oxo-2-thiatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxylic acid?
The InChIKey is WELPYUWDDUCDGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20FN3O4S/c1-11-13(8-10-16(19(11)26)33-12-5-3-2-4-6-12)25(29)14-7-9-15(27)21-17(14)18(20(28)23(25)30)22(34-21)24(31)32/h2-10,20H,27-29H2,1H3,(H,31,32).
What are the key properties of 5,7,11-triamino-7-(3-fluoro-2-methyl-4-phenoxyphenyl)-6-oxo-2-thiatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxylic acid?
5,7,11-triamino-7-(3-fluoro-2-methyl-4-phenoxyphenyl)-6-oxo-2-thiatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxylic acid has a molecular weight of 477.52 g/mol, XLogP of 4.21, 4 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5,7,11-triamino-7-(3-fluoro-2-methyl-4-phenoxyphenyl)-6-oxo-2-thiatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxylic acid is sourced from PubChem (CID 175143984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).