2-[(7-benzyl-11,12-dimethyl-10-thia-3,4,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-5-yl)sulfanyl]-N-[4-(dimethylamino)phenyl]acetamide

C26H26N6OS2 — CID 3218872

About 2-[(7-benzyl-11,12-dimethyl-10-thia-3,4,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-5-yl)sulfanyl]-N-[4-(dimethylamino)phenyl]acetamide

2-[(7-benzyl-11,12-dimethyl-10-thia-3,4,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-5-yl)sulfanyl]-N-[4-(dimethylamino)phenyl]acetamide (PubChem CID 3218872) has the molecular formula C26H26N6OS2 and a molecular weight of 502.67 g/mol. Its IUPAC name is 2-[(7-benzyl-11,12-dimethyl-10-thia-3,4,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-5-yl)sulfanyl]-N-[4-(dimethylamino)phenyl]acetamide.

Molecular Properties

• Compound Name: 2-[(7-benzyl-11,12-dimethyl-10-thia-3,4,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-5-yl)sulfanyl]-N-[4-(dimethylamino)phenyl]acetamide
• PubChem CID: 3218872
• Molecular Formula: C26H26N6OS2
• Molecular Weight: 502.67 g/mol
• Exact Mass: 502.16
• IUPAC Name: 2-[(7-benzyl-11,12-dimethyl-10-thia-3,4,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-5-yl)sulfanyl]-N-[4-(dimethylamino)phenyl]acetamide
• SMILES: Cc1sc2nc(Cc3ccccc3)n3c(SCC(=O)Nc4ccc(N(C)C)cc4)nnc3c2c1C
• InChI: InChI=1S/C26H26N6OS2/c1-16-17(2)35-25-23(16)24-29-30-26(32(24)21(28-25)14-18-8-6-5-7-9-18)34-15-22(33)27-19-10-12-20(13-11-19)31(3)4/h5-13H,14-15H2,1-4H3,(H,27,33)
• InChIKey: FJEHIHFQYDWQHK-UHFFFAOYSA-N
• XLogP: 5.34
• TPSA: 75.42 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	502.67
LogP ≤ 5	5.34
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(7-benzyl-11,12-dimethyl-10-thia-3,4,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-5-yl)sulfanyl]-N-[4-(dimethylamino)phenyl]acetamide?

The IUPAC name of 2-[(7-benzyl-11,12-dimethyl-10-thia-3,4,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-5-yl)sulfanyl]-N-[4-(dimethylamino)phenyl]acetamide (CID 3218872) is 2-[(7-benzyl-11,12-dimethyl-10-thia-3,4,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-5-yl)sulfanyl]-N-[4-(dimethylamino)phenyl]acetamide.

What is the SMILES notation for 2-[(7-benzyl-11,12-dimethyl-10-thia-3,4,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-5-yl)sulfanyl]-N-[4-(dimethylamino)phenyl]acetamide?

The canonical SMILES for 2-[(7-benzyl-11,12-dimethyl-10-thia-3,4,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-5-yl)sulfanyl]-N-[4-(dimethylamino)phenyl]acetamide is Cc1sc2nc(Cc3ccccc3)n3c(SCC(=O)Nc4ccc(N(C)C)cc4)nnc3c2c1C.

What is the InChIKey of 2-[(7-benzyl-11,12-dimethyl-10-thia-3,4,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-5-yl)sulfanyl]-N-[4-(dimethylamino)phenyl]acetamide?

The InChIKey is FJEHIHFQYDWQHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N6OS2/c1-16-17(2)35-25-23(16)24-29-30-26(32(24)21(28-25)14-18-8-6-5-7-9-18)34-15-22(33)27-19-10-12-20(13-11-19)31(3)4/h5-13H,14-15H2,1-4H3,(H,27,33).

What are the key properties of 2-[(7-benzyl-11,12-dimethyl-10-thia-3,4,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-5-yl)sulfanyl]-N-[4-(dimethylamino)phenyl]acetamide?

2-[(7-benzyl-11,12-dimethyl-10-thia-3,4,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-5-yl)sulfanyl]-N-[4-(dimethylamino)phenyl]acetamide has a molecular weight of 502.67 g/mol, XLogP of 5.34, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(7-benzyl-11,12-dimethyl-10-thia-3,4,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-5-yl)sulfanyl]-N-[4-(dimethylamino)phenyl]acetamide is sourced from PubChem (CID 3218872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).