5,7,11-triamino-7-(2-methyl-4-phenoxyphenyl)-N-(oxan-3-yl)-6-oxo-2-thiatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide

C30H30N4O4S — CID 175135881

IUPAC5,7,11-triamino-7-(2-methyl-4-phenoxyphenyl)-N-(oxan-3-yl)-6-oxo-2-thiatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide
SMILESCc1cc(Oc2ccccc2)ccc1C1(N)C(=O)C(N)c2c(C(=O)NC3CCCOC3)sc3c(N)ccc1c23
InChIInChI=1S/C30H30N4O4S/c1-16-14-19(38-18-7-3-2-4-8-18)9-10-20(16)30(33)21-11-12-22(31)26-23(21)24(25(32)28(30)35)27(39-26)29(36)34-17-6-5-13-37-15-17/h2-4,7-12,14,17,25H,5-6,13,15,31-33H2,1H3,(H,34,36)
InChIKeyVRBPYBNNQLTXKV-UHFFFAOYSA-N
MW542.66 g/mol
LogP4.28
Rot. Bonds5

About 5,7,11-triamino-7-(2-methyl-4-phenoxyphenyl)-N-(oxan-3-yl)-6-oxo-2-thiatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide

5,7,11-triamino-7-(2-methyl-4-phenoxyphenyl)-N-(oxan-3-yl)-6-oxo-2-thiatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide (PubChem CID 175135881) has the molecular formula C30H30N4O4S and a molecular weight of 542.66 g/mol. Its IUPAC name is 5,7,11-triamino-7-(2-methyl-4-phenoxyphenyl)-N-(oxan-3-yl)-6-oxo-2-thiatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide.

Molecular Properties

Compound Name5,7,11-triamino-7-(2-methyl-4-phenoxyphenyl)-N-(oxan-3-yl)-6-oxo-2-thiatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide
PubChem CID175135881
Molecular FormulaC30H30N4O4S
Molecular Weight542.66 g/mol
Exact Mass542.20
IUPAC Name5,7,11-triamino-7-(2-methyl-4-phenoxyphenyl)-N-(oxan-3-yl)-6-oxo-2-thiatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide
SMILESCc1cc(Oc2ccccc2)ccc1C1(N)C(=O)C(N)c2c(C(=O)NC3CCCOC3)sc3c(N)ccc1c23
InChIInChI=1S/C30H30N4O4S/c1-16-14-19(38-18-7-3-2-4-8-18)9-10-20(16)30(33)21-11-12-22(31)26-23(21)24(25(32)28(30)35)27(39-26)29(36)34-17-6-5-13-37-15-17/h2-4,7-12,14,17,25H,5-6,13,15,31-33H2,1H3,(H,34,36)
InChIKeyVRBPYBNNQLTXKV-UHFFFAOYSA-N
XLogP4.28
TPSA142.69 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500542.66
LogP ≤ 54.28
H-Bond Donors ≤ 54
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 5,7,11-triamino-7-(2-methyl-4-phenoxyphenyl)-N-(oxan-3-yl)-6-oxo-2-thiatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide?
The IUPAC name of 5,7,11-triamino-7-(2-methyl-4-phenoxyphenyl)-N-(oxan-3-yl)-6-oxo-2-thiatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide (CID 175135881) is 5,7,11-triamino-7-(2-methyl-4-phenoxyphenyl)-N-(oxan-3-yl)-6-oxo-2-thiatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide.
What is the SMILES notation for 5,7,11-triamino-7-(2-methyl-4-phenoxyphenyl)-N-(oxan-3-yl)-6-oxo-2-thiatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide?
The canonical SMILES for 5,7,11-triamino-7-(2-methyl-4-phenoxyphenyl)-N-(oxan-3-yl)-6-oxo-2-thiatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide is Cc1cc(Oc2ccccc2)ccc1C1(N)C(=O)C(N)c2c(C(=O)NC3CCCOC3)sc3c(N)ccc1c23.
What is the InChIKey of 5,7,11-triamino-7-(2-methyl-4-phenoxyphenyl)-N-(oxan-3-yl)-6-oxo-2-thiatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide?
The InChIKey is VRBPYBNNQLTXKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30N4O4S/c1-16-14-19(38-18-7-3-2-4-8-18)9-10-20(16)30(33)21-11-12-22(31)26-23(21)24(25(32)28(30)35)27(39-26)29(36)34-17-6-5-13-37-15-17/h2-4,7-12,14,17,25H,5-6,13,15,31-33H2,1H3,(H,34,36).
What are the key properties of 5,7,11-triamino-7-(2-methyl-4-phenoxyphenyl)-N-(oxan-3-yl)-6-oxo-2-thiatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide?
5,7,11-triamino-7-(2-methyl-4-phenoxyphenyl)-N-(oxan-3-yl)-6-oxo-2-thiatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide has a molecular weight of 542.66 g/mol, XLogP of 4.28, 5 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5,7,11-triamino-7-(2-methyl-4-phenoxyphenyl)-N-(oxan-3-yl)-6-oxo-2-thiatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide is sourced from PubChem (CID 175135881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).