(11S)-10-[(2,4-dimethoxyphenyl)methyl]-N-[(2-methoxyphenyl)methyl]-11-methyl-9-oxo-3-thia-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),4,7-triene-11-carboxamide

C28H29N3O5S — CID 93056618

About (11S)-10-[(2,4-dimethoxyphenyl)methyl]-N-[(2-methoxyphenyl)methyl]-11-methyl-9-oxo-3-thia-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),4,7-triene-11-carboxamide

(11S)-10-[(2,4-dimethoxyphenyl)methyl]-N-[(2-methoxyphenyl)methyl]-11-methyl-9-oxo-3-thia-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),4,7-triene-11-carboxamide (PubChem CID 93056618) has the molecular formula C28H29N3O5S and a molecular weight of 519.62 g/mol. Its IUPAC name is (11S)-10-[(2,4-dimethoxyphenyl)methyl]-N-[(2-methoxyphenyl)methyl]-11-methyl-9-oxo-3-thia-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),4,7-triene-11-carboxamide.

Molecular Properties

• Compound Name: (11S)-10-[(2,4-dimethoxyphenyl)methyl]-N-[(2-methoxyphenyl)methyl]-11-methyl-9-oxo-3-thia-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),4,7-triene-11-carboxamide
• PubChem CID: 93056618
• Molecular Formula: C28H29N3O5S
• Molecular Weight: 519.62 g/mol
• Exact Mass: 519.18
• IUPAC Name: (11S)-10-[(2,4-dimethoxyphenyl)methyl]-N-[(2-methoxyphenyl)methyl]-11-methyl-9-oxo-3-thia-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),4,7-triene-11-carboxamide
• SMILES: COc1ccc(CN2C(=O)c3cc4ccsc4n3C[C@@]2(C)C(=O)NCc2ccccc2OC)c(OC)c1
• InChI: InChI=1S/C28H29N3O5S/c1-28(27(33)29-15-19-7-5-6-8-23(19)35-3)17-30-22(13-18-11-12-37-26(18)30)25(32)31(28)16-20-9-10-21(34-2)14-24(20)36-4/h5-14H,15-17H2,1-4H3,(H,29,33)/t28-/m0/s1
• InChIKey: OISYVJLKUOSHSG-NDEPHWFRSA-N
• XLogP: 4.46
• TPSA: 82.03 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	519.62
LogP ≤ 5	4.46
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (11S)-10-[(2,4-dimethoxyphenyl)methyl]-N-[(2-methoxyphenyl)methyl]-11-methyl-9-oxo-3-thia-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),4,7-triene-11-carboxamide?

The IUPAC name of (11S)-10-[(2,4-dimethoxyphenyl)methyl]-N-[(2-methoxyphenyl)methyl]-11-methyl-9-oxo-3-thia-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),4,7-triene-11-carboxamide (CID 93056618) is (11S)-10-[(2,4-dimethoxyphenyl)methyl]-N-[(2-methoxyphenyl)methyl]-11-methyl-9-oxo-3-thia-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),4,7-triene-11-carboxamide.

What is the SMILES notation for (11S)-10-[(2,4-dimethoxyphenyl)methyl]-N-[(2-methoxyphenyl)methyl]-11-methyl-9-oxo-3-thia-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),4,7-triene-11-carboxamide?

The canonical SMILES for (11S)-10-[(2,4-dimethoxyphenyl)methyl]-N-[(2-methoxyphenyl)methyl]-11-methyl-9-oxo-3-thia-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),4,7-triene-11-carboxamide is COc1ccc(CN2C(=O)c3cc4ccsc4n3C[C@@]2(C)C(=O)NCc2ccccc2OC)c(OC)c1.

What is the InChIKey of (11S)-10-[(2,4-dimethoxyphenyl)methyl]-N-[(2-methoxyphenyl)methyl]-11-methyl-9-oxo-3-thia-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),4,7-triene-11-carboxamide?

The InChIKey is OISYVJLKUOSHSG-NDEPHWFRSA-N. The full InChI is InChI=1S/C28H29N3O5S/c1-28(27(33)29-15-19-7-5-6-8-23(19)35-3)17-30-22(13-18-11-12-37-26(18)30)25(32)31(28)16-20-9-10-21(34-2)14-24(20)36-4/h5-14H,15-17H2,1-4H3,(H,29,33)/t28-/m0/s1.

What are the key properties of (11S)-10-[(2,4-dimethoxyphenyl)methyl]-N-[(2-methoxyphenyl)methyl]-11-methyl-9-oxo-3-thia-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),4,7-triene-11-carboxamide?

(11S)-10-[(2,4-dimethoxyphenyl)methyl]-N-[(2-methoxyphenyl)methyl]-11-methyl-9-oxo-3-thia-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),4,7-triene-11-carboxamide has a molecular weight of 519.62 g/mol, XLogP of 4.46, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (11S)-10-[(2,4-dimethoxyphenyl)methyl]-N-[(2-methoxyphenyl)methyl]-11-methyl-9-oxo-3-thia-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),4,7-triene-11-carboxamide is sourced from PubChem (CID 93056618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).