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

C25H21N3O4S — CID 175134147

IUPAC5,7,11-triamino-7-(2-methyl-5-phenoxyphenyl)-6-oxo-2-thiatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxylic acid
SMILESCc1ccc(Oc2ccccc2)cc1C1(N)C(=O)C(N)c2c(C(=O)O)sc3c(N)ccc1c23
InChIInChI=1S/C25H21N3O4S/c1-12-7-8-14(32-13-5-3-2-4-6-13)11-16(12)25(28)15-9-10-17(26)21-18(15)19(20(27)23(25)29)22(33-21)24(30)31/h2-11,20H,26-28H2,1H3,(H,30,31)
InChIKeyMRZOYTRDHXQPAA-UHFFFAOYSA-N
MW459.53 g/mol
LogP4.07
Rot. Bonds4

About 5,7,11-triamino-7-(2-methyl-5-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-(2-methyl-5-phenoxyphenyl)-6-oxo-2-thiatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxylic acid (PubChem CID 175134147) has the molecular formula C25H21N3O4S and a molecular weight of 459.53 g/mol. Its IUPAC name is 5,7,11-triamino-7-(2-methyl-5-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-(2-methyl-5-phenoxyphenyl)-6-oxo-2-thiatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxylic acid
PubChem CID175134147
Molecular FormulaC25H21N3O4S
Molecular Weight459.53 g/mol
Exact Mass459.13
IUPAC Name5,7,11-triamino-7-(2-methyl-5-phenoxyphenyl)-6-oxo-2-thiatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxylic acid
SMILESCc1ccc(Oc2ccccc2)cc1C1(N)C(=O)C(N)c2c(C(=O)O)sc3c(N)ccc1c23
InChIInChI=1S/C25H21N3O4S/c1-12-7-8-14(32-13-5-3-2-4-6-13)11-16(12)25(28)15-9-10-17(26)21-18(15)19(20(27)23(25)29)22(33-21)24(30)31/h2-11,20H,26-28H2,1H3,(H,30,31)
InChIKeyMRZOYTRDHXQPAA-UHFFFAOYSA-N
XLogP4.07
TPSA141.66 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.53
LogP ≤ 54.07
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-7-(2-methyl-5-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-(2-methyl-5-phenoxyphenyl)-6-oxo-2-thiatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxylic acid (CID 175134147) is 5,7,11-triamino-7-(2-methyl-5-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-(2-methyl-5-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-(2-methyl-5-phenoxyphenyl)-6-oxo-2-thiatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxylic acid is Cc1ccc(Oc2ccccc2)cc1C1(N)C(=O)C(N)c2c(C(=O)O)sc3c(N)ccc1c23.
What is the InChIKey of 5,7,11-triamino-7-(2-methyl-5-phenoxyphenyl)-6-oxo-2-thiatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxylic acid?
The InChIKey is MRZOYTRDHXQPAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21N3O4S/c1-12-7-8-14(32-13-5-3-2-4-6-13)11-16(12)25(28)15-9-10-17(26)21-18(15)19(20(27)23(25)29)22(33-21)24(30)31/h2-11,20H,26-28H2,1H3,(H,30,31).
What are the key properties of 5,7,11-triamino-7-(2-methyl-5-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-(2-methyl-5-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 459.53 g/mol, XLogP of 4.07, 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-(2-methyl-5-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 175134147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).