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

C24H19N3O4S — CID 175135631

IUPAC5,7,11-triamino-6-oxo-7-(4-phenoxyphenyl)-2-thiatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxylic acid
SMILESNc1ccc2c3c(c(C(=O)O)sc13)C(N)C(=O)C2(N)c1ccc(Oc2ccccc2)cc1
InChIInChI=1S/C24H19N3O4S/c25-16-11-10-15-17-18(21(23(29)30)32-20(16)17)19(26)22(28)24(15,27)12-6-8-14(9-7-12)31-13-4-2-1-3-5-13/h1-11,19H,25-27H2,(H,29,30)
InChIKeyVHEVXKHAMLIWOM-UHFFFAOYSA-N
MW445.50 g/mol
LogP3.76
Rot. Bonds4

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

5,7,11-triamino-6-oxo-7-(4-phenoxyphenyl)-2-thiatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxylic acid (PubChem CID 175135631) has the molecular formula C24H19N3O4S and a molecular weight of 445.50 g/mol. Its IUPAC name is 5,7,11-triamino-6-oxo-7-(4-phenoxyphenyl)-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-6-oxo-7-(4-phenoxyphenyl)-2-thiatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxylic acid
PubChem CID175135631
Molecular FormulaC24H19N3O4S
Molecular Weight445.50 g/mol
Exact Mass445.11
IUPAC Name5,7,11-triamino-6-oxo-7-(4-phenoxyphenyl)-2-thiatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxylic acid
SMILESNc1ccc2c3c(c(C(=O)O)sc13)C(N)C(=O)C2(N)c1ccc(Oc2ccccc2)cc1
InChIInChI=1S/C24H19N3O4S/c25-16-11-10-15-17-18(21(23(29)30)32-20(16)17)19(26)22(28)24(15,27)12-6-8-14(9-7-12)31-13-4-2-1-3-5-13/h1-11,19H,25-27H2,(H,29,30)
InChIKeyVHEVXKHAMLIWOM-UHFFFAOYSA-N
XLogP3.76
TPSA141.66 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.50
LogP ≤ 53.76
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5,7,11-triamino-6-oxo-7-(4-phenoxyphenyl)-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-6-oxo-7-(4-phenoxyphenyl)-2-thiatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxylic acid (CID 175135631) is 5,7,11-triamino-6-oxo-7-(4-phenoxyphenyl)-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-6-oxo-7-(4-phenoxyphenyl)-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-6-oxo-7-(4-phenoxyphenyl)-2-thiatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxylic acid is Nc1ccc2c3c(c(C(=O)O)sc13)C(N)C(=O)C2(N)c1ccc(Oc2ccccc2)cc1.
What is the InChIKey of 5,7,11-triamino-6-oxo-7-(4-phenoxyphenyl)-2-thiatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxylic acid?
The InChIKey is VHEVXKHAMLIWOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19N3O4S/c25-16-11-10-15-17-18(21(23(29)30)32-20(16)17)19(26)22(28)24(15,27)12-6-8-14(9-7-12)31-13-4-2-1-3-5-13/h1-11,19H,25-27H2,(H,29,30).
What are the key properties of 5,7,11-triamino-6-oxo-7-(4-phenoxyphenyl)-2-thiatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxylic acid?
5,7,11-triamino-6-oxo-7-(4-phenoxyphenyl)-2-thiatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxylic acid has a molecular weight of 445.50 g/mol, XLogP of 3.76, 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-6-oxo-7-(4-phenoxyphenyl)-2-thiatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxylic acid is sourced from PubChem (CID 175135631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).