(11R)-10-(3-chloro-4-methoxyphenyl)-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

C26H24ClN3O4S — CID 95067980

About (11R)-10-(3-chloro-4-methoxyphenyl)-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

(11R)-10-(3-chloro-4-methoxyphenyl)-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 95067980) has the molecular formula C26H24ClN3O4S and a molecular weight of 510.02 g/mol. Its IUPAC name is (11R)-10-(3-chloro-4-methoxyphenyl)-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: (11R)-10-(3-chloro-4-methoxyphenyl)-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: 95067980
• Molecular Formula: C26H24ClN3O4S
• Molecular Weight: 510.02 g/mol
• Exact Mass: 509.12
• IUPAC Name: (11R)-10-(3-chloro-4-methoxyphenyl)-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(N2C(=O)c3cc4ccsc4n3C[C@]2(C)C(=O)NCc2ccccc2OC)cc1Cl
• InChI: InChI=1S/C26H24ClN3O4S/c1-26(25(32)28-14-17-6-4-5-7-21(17)33-2)15-29-20(12-16-10-11-35-24(16)29)23(31)30(26)18-8-9-22(34-3)19(27)13-18/h4-13H,14-15H2,1-3H3,(H,28,32)/t26-/m1/s1
• InChIKey: CFIIPHYOSLIQAJ-AREMUKBSSA-N
• XLogP: 5.11
• TPSA: 72.80 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	510.02
LogP ≤ 5	5.11
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (11R)-10-(3-chloro-4-methoxyphenyl)-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 (11R)-10-(3-chloro-4-methoxyphenyl)-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 95067980) is (11R)-10-(3-chloro-4-methoxyphenyl)-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 (11R)-10-(3-chloro-4-methoxyphenyl)-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 (11R)-10-(3-chloro-4-methoxyphenyl)-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(N2C(=O)c3cc4ccsc4n3C[C@]2(C)C(=O)NCc2ccccc2OC)cc1Cl.

What is the InChIKey of (11R)-10-(3-chloro-4-methoxyphenyl)-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 CFIIPHYOSLIQAJ-AREMUKBSSA-N. The full InChI is InChI=1S/C26H24ClN3O4S/c1-26(25(32)28-14-17-6-4-5-7-21(17)33-2)15-29-20(12-16-10-11-35-24(16)29)23(31)30(26)18-8-9-22(34-3)19(27)13-18/h4-13H,14-15H2,1-3H3,(H,28,32)/t26-/m1/s1.

What are the key properties of (11R)-10-(3-chloro-4-methoxyphenyl)-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?

(11R)-10-(3-chloro-4-methoxyphenyl)-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 510.02 g/mol, XLogP of 5.11, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (11R)-10-(3-chloro-4-methoxyphenyl)-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 95067980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).