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

C27H25N3O5S — CID 175138213

About methyl 5,7,11-triamino-7-[4-(2-methoxyphenoxy)-2-methylphenyl]-6-oxo-2-thiatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxylate

methyl 5,7,11-triamino-7-[4-(2-methoxyphenoxy)-2-methylphenyl]-6-oxo-2-thiatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxylate (PubChem CID 175138213) has the molecular formula C27H25N3O5S and a molecular weight of 503.58 g/mol. Its IUPAC name is methyl 5,7,11-triamino-7-[4-(2-methoxyphenoxy)-2-methylphenyl]-6-oxo-2-thiatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxylate.

Molecular Properties

• Compound Name: methyl 5,7,11-triamino-7-[4-(2-methoxyphenoxy)-2-methylphenyl]-6-oxo-2-thiatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxylate
• PubChem CID: 175138213
• Molecular Formula: C27H25N3O5S
• Molecular Weight: 503.58 g/mol
• Exact Mass: 503.15
• IUPAC Name: methyl 5,7,11-triamino-7-[4-(2-methoxyphenoxy)-2-methylphenyl]-6-oxo-2-thiatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxylate
• SMILES: COC(=O)c1sc2c(N)ccc3c2c1C(N)C(=O)C3(N)c1ccc(Oc2ccccc2OC)cc1C
• InChI: InChI=1S/C27H25N3O5S/c1-13-12-14(35-19-7-5-4-6-18(19)33-2)8-9-15(13)27(30)16-10-11-17(28)23-20(16)21(22(29)25(27)31)24(36-23)26(32)34-3/h4-12,22H,28-30H2,1-3H3
• InChIKey: OSMKJSLHKUVIAT-UHFFFAOYSA-N
• XLogP: 4.16
• TPSA: 139.89 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	503.58
LogP ≤ 5	4.16
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 5,7,11-triamino-7-[4-(2-methoxyphenoxy)-2-methylphenyl]-6-oxo-2-thiatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxylate?

The IUPAC name of methyl 5,7,11-triamino-7-[4-(2-methoxyphenoxy)-2-methylphenyl]-6-oxo-2-thiatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxylate (CID 175138213) is methyl 5,7,11-triamino-7-[4-(2-methoxyphenoxy)-2-methylphenyl]-6-oxo-2-thiatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxylate.

What is the SMILES notation for methyl 5,7,11-triamino-7-[4-(2-methoxyphenoxy)-2-methylphenyl]-6-oxo-2-thiatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxylate?

The canonical SMILES for methyl 5,7,11-triamino-7-[4-(2-methoxyphenoxy)-2-methylphenyl]-6-oxo-2-thiatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxylate is COC(=O)c1sc2c(N)ccc3c2c1C(N)C(=O)C3(N)c1ccc(Oc2ccccc2OC)cc1C.

What is the InChIKey of methyl 5,7,11-triamino-7-[4-(2-methoxyphenoxy)-2-methylphenyl]-6-oxo-2-thiatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxylate?

The InChIKey is OSMKJSLHKUVIAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25N3O5S/c1-13-12-14(35-19-7-5-4-6-18(19)33-2)8-9-15(13)27(30)16-10-11-17(28)23-20(16)21(22(29)25(27)31)24(36-23)26(32)34-3/h4-12,22H,28-30H2,1-3H3.

What are the key properties of methyl 5,7,11-triamino-7-[4-(2-methoxyphenoxy)-2-methylphenyl]-6-oxo-2-thiatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxylate?

methyl 5,7,11-triamino-7-[4-(2-methoxyphenoxy)-2-methylphenyl]-6-oxo-2-thiatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxylate has a molecular weight of 503.58 g/mol, XLogP of 4.16, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 5,7,11-triamino-7-[4-(2-methoxyphenoxy)-2-methylphenyl]-6-oxo-2-thiatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxylate is sourced from PubChem (CID 175138213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).