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

C25H21N3O5S — CID 175131585

IUPAC5,7,11-triamino-7-[4-(2-hydroxyphenoxy)-2-methylphenyl]-6-oxo-2-thiatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxylic acid
SMILESCc1cc(Oc2ccccc2O)ccc1C1(N)C(=O)C(N)c2c(C(=O)O)sc3c(N)ccc1c23
InChIInChI=1S/C25H21N3O5S/c1-11-10-12(33-17-5-3-2-4-16(17)29)6-7-13(11)25(28)14-8-9-15(26)21-18(14)19(20(27)23(25)30)22(34-21)24(31)32/h2-10,20,29H,26-28H2,1H3,(H,31,32)
InChIKeySXQBDJRBHMXJRP-UHFFFAOYSA-N
MW475.53 g/mol
LogP3.77
Rot. Bonds4

About 5,7,11-triamino-7-[4-(2-hydroxyphenoxy)-2-methylphenyl]-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-[4-(2-hydroxyphenoxy)-2-methylphenyl]-6-oxo-2-thiatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxylic acid (PubChem CID 175131585) has the molecular formula C25H21N3O5S and a molecular weight of 475.53 g/mol. Its IUPAC name is 5,7,11-triamino-7-[4-(2-hydroxyphenoxy)-2-methylphenyl]-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-[4-(2-hydroxyphenoxy)-2-methylphenyl]-6-oxo-2-thiatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxylic acid
PubChem CID175131585
Molecular FormulaC25H21N3O5S
Molecular Weight475.53 g/mol
Exact Mass475.12
IUPAC Name5,7,11-triamino-7-[4-(2-hydroxyphenoxy)-2-methylphenyl]-6-oxo-2-thiatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxylic acid
SMILESCc1cc(Oc2ccccc2O)ccc1C1(N)C(=O)C(N)c2c(C(=O)O)sc3c(N)ccc1c23
InChIInChI=1S/C25H21N3O5S/c1-11-10-12(33-17-5-3-2-4-16(17)29)6-7-13(11)25(28)14-8-9-15(26)21-18(14)19(20(27)23(25)30)22(34-21)24(31)32/h2-10,20,29H,26-28H2,1H3,(H,31,32)
InChIKeySXQBDJRBHMXJRP-UHFFFAOYSA-N
XLogP3.77
TPSA161.89 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.53
LogP ≤ 53.77
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 5,7,11-triamino-7-[4-(2-hydroxyphenoxy)-2-methylphenyl]-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-[4-(2-hydroxyphenoxy)-2-methylphenyl]-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-[4-(2-hydroxyphenoxy)-2-methylphenyl]-6-oxo-2-thiatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxylic acid (CID 175131585) is 5,7,11-triamino-7-[4-(2-hydroxyphenoxy)-2-methylphenyl]-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-[4-(2-hydroxyphenoxy)-2-methylphenyl]-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-[4-(2-hydroxyphenoxy)-2-methylphenyl]-6-oxo-2-thiatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxylic acid is Cc1cc(Oc2ccccc2O)ccc1C1(N)C(=O)C(N)c2c(C(=O)O)sc3c(N)ccc1c23.
What is the InChIKey of 5,7,11-triamino-7-[4-(2-hydroxyphenoxy)-2-methylphenyl]-6-oxo-2-thiatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxylic acid?
The InChIKey is SXQBDJRBHMXJRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21N3O5S/c1-11-10-12(33-17-5-3-2-4-16(17)29)6-7-13(11)25(28)14-8-9-15(26)21-18(14)19(20(27)23(25)30)22(34-21)24(31)32/h2-10,20,29H,26-28H2,1H3,(H,31,32).
What are the key properties of 5,7,11-triamino-7-[4-(2-hydroxyphenoxy)-2-methylphenyl]-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-[4-(2-hydroxyphenoxy)-2-methylphenyl]-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 475.53 g/mol, XLogP of 3.77, 4 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5,7,11-triamino-7-[4-(2-hydroxyphenoxy)-2-methylphenyl]-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 175131585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).