tert-butyl 5,7,11-triamino-7-(2-methyl-4-phenoxyphenyl)-6-oxo-2-thiatricyclo[6.3.1.04,12]dodeca-1(11),8(12),9-triene-3-carboxylate

C29H31N3O4S — CID 175131504

IUPACtert-butyl 5,7,11-triamino-7-(2-methyl-4-phenoxyphenyl)-6-oxo-2-thiatricyclo[6.3.1.04,12]dodeca-1(11),8(12),9-triene-3-carboxylate
SMILESCc1cc(Oc2ccccc2)ccc1C1(N)C(=O)C(N)C2c3c1ccc(N)c3SC2C(=O)OC(C)(C)C
InChIInChI=1S/C29H31N3O4S/c1-15-14-17(35-16-8-6-5-7-9-16)10-11-18(15)29(32)19-12-13-20(30)24-21(19)22(23(31)26(29)33)25(37-24)27(34)36-28(2,3)4/h5-14,22-23,25H,30-32H2,1-4H3
InChIKeyCHAROOKNULSKJS-UHFFFAOYSA-N
MW517.65 g/mol
LogP4.38
Rot. Bonds4

About tert-butyl 5,7,11-triamino-7-(2-methyl-4-phenoxyphenyl)-6-oxo-2-thiatricyclo[6.3.1.04,12]dodeca-1(11),8(12),9-triene-3-carboxylate

tert-butyl 5,7,11-triamino-7-(2-methyl-4-phenoxyphenyl)-6-oxo-2-thiatricyclo[6.3.1.04,12]dodeca-1(11),8(12),9-triene-3-carboxylate (PubChem CID 175131504) has the molecular formula C29H31N3O4S and a molecular weight of 517.65 g/mol. Its IUPAC name is tert-butyl 5,7,11-triamino-7-(2-methyl-4-phenoxyphenyl)-6-oxo-2-thiatricyclo[6.3.1.04,12]dodeca-1(11),8(12),9-triene-3-carboxylate.

Molecular Properties

Compound Nametert-butyl 5,7,11-triamino-7-(2-methyl-4-phenoxyphenyl)-6-oxo-2-thiatricyclo[6.3.1.04,12]dodeca-1(11),8(12),9-triene-3-carboxylate
PubChem CID175131504
Molecular FormulaC29H31N3O4S
Molecular Weight517.65 g/mol
Exact Mass517.20
IUPAC Nametert-butyl 5,7,11-triamino-7-(2-methyl-4-phenoxyphenyl)-6-oxo-2-thiatricyclo[6.3.1.04,12]dodeca-1(11),8(12),9-triene-3-carboxylate
SMILESCc1cc(Oc2ccccc2)ccc1C1(N)C(=O)C(N)C2c3c1ccc(N)c3SC2C(=O)OC(C)(C)C
InChIInChI=1S/C29H31N3O4S/c1-15-14-17(35-16-8-6-5-7-9-16)10-11-18(15)29(32)19-12-13-20(30)24-21(19)22(23(31)26(29)33)25(37-24)27(34)36-28(2,3)4/h5-14,22-23,25H,30-32H2,1-4H3
InChIKeyCHAROOKNULSKJS-UHFFFAOYSA-N
XLogP4.38
TPSA130.66 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.65
LogP ≤ 54.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 5,7,11-triamino-7-(2-methyl-4-phenoxyphenyl)-6-oxo-2-thiatricyclo[6.3.1.04,12]dodeca-1(11),8(12),9-triene-3-carboxylate?
The IUPAC name of tert-butyl 5,7,11-triamino-7-(2-methyl-4-phenoxyphenyl)-6-oxo-2-thiatricyclo[6.3.1.04,12]dodeca-1(11),8(12),9-triene-3-carboxylate (CID 175131504) is tert-butyl 5,7,11-triamino-7-(2-methyl-4-phenoxyphenyl)-6-oxo-2-thiatricyclo[6.3.1.04,12]dodeca-1(11),8(12),9-triene-3-carboxylate.
What is the SMILES notation for tert-butyl 5,7,11-triamino-7-(2-methyl-4-phenoxyphenyl)-6-oxo-2-thiatricyclo[6.3.1.04,12]dodeca-1(11),8(12),9-triene-3-carboxylate?
The canonical SMILES for tert-butyl 5,7,11-triamino-7-(2-methyl-4-phenoxyphenyl)-6-oxo-2-thiatricyclo[6.3.1.04,12]dodeca-1(11),8(12),9-triene-3-carboxylate is Cc1cc(Oc2ccccc2)ccc1C1(N)C(=O)C(N)C2c3c1ccc(N)c3SC2C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 5,7,11-triamino-7-(2-methyl-4-phenoxyphenyl)-6-oxo-2-thiatricyclo[6.3.1.04,12]dodeca-1(11),8(12),9-triene-3-carboxylate?
The InChIKey is CHAROOKNULSKJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31N3O4S/c1-15-14-17(35-16-8-6-5-7-9-16)10-11-18(15)29(32)19-12-13-20(30)24-21(19)22(23(31)26(29)33)25(37-24)27(34)36-28(2,3)4/h5-14,22-23,25H,30-32H2,1-4H3.
What are the key properties of tert-butyl 5,7,11-triamino-7-(2-methyl-4-phenoxyphenyl)-6-oxo-2-thiatricyclo[6.3.1.04,12]dodeca-1(11),8(12),9-triene-3-carboxylate?
tert-butyl 5,7,11-triamino-7-(2-methyl-4-phenoxyphenyl)-6-oxo-2-thiatricyclo[6.3.1.04,12]dodeca-1(11),8(12),9-triene-3-carboxylate has a molecular weight of 517.65 g/mol, XLogP of 4.38, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5,7,11-triamino-7-(2-methyl-4-phenoxyphenyl)-6-oxo-2-thiatricyclo[6.3.1.04,12]dodeca-1(11),8(12),9-triene-3-carboxylate is sourced from PubChem (CID 175131504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).