2-[(7-ethyl-13-methyl-10-thia-3,4,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaen-5-yl)sulfanyl]-N-(2-methoxy-5-methylphenyl)acetamide

C24H27N5O2S2 — CID 3203788

About 2-[(7-ethyl-13-methyl-10-thia-3,4,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaen-5-yl)sulfanyl]-N-(2-methoxy-5-methylphenyl)acetamide

2-[(7-ethyl-13-methyl-10-thia-3,4,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaen-5-yl)sulfanyl]-N-(2-methoxy-5-methylphenyl)acetamide (PubChem CID 3203788) has the molecular formula C24H27N5O2S2 and a molecular weight of 481.65 g/mol. Its IUPAC name is 2-[(7-ethyl-13-methyl-10-thia-3,4,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaen-5-yl)sulfanyl]-N-(2-methoxy-5-methylphenyl)acetamide.

Molecular Properties

• Compound Name: 2-[(7-ethyl-13-methyl-10-thia-3,4,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaen-5-yl)sulfanyl]-N-(2-methoxy-5-methylphenyl)acetamide
• PubChem CID: 3203788
• Molecular Formula: C24H27N5O2S2
• Molecular Weight: 481.65 g/mol
• Exact Mass: 481.16
• IUPAC Name: 2-[(7-ethyl-13-methyl-10-thia-3,4,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaen-5-yl)sulfanyl]-N-(2-methoxy-5-methylphenyl)acetamide
• SMILES: CCc1nc2sc3c(c2c2nnc(SCC(=O)Nc4cc(C)ccc4OC)n12)CCC(C)C3
• InChI: InChI=1S/C24H27N5O2S2/c1-5-19-26-23-21(15-8-6-14(3)11-18(15)33-23)22-27-28-24(29(19)22)32-12-20(30)25-16-10-13(2)7-9-17(16)31-4/h7,9-10,14H,5-6,8,11-12H2,1-4H3,(H,25,30)
• InChIKey: RDRAJWHEJJPZQO-UHFFFAOYSA-N
• XLogP: 5.07
• TPSA: 81.41 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	481.65
LogP ≤ 5	5.07
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[(7-ethyl-13-methyl-10-thia-3,4,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaen-5-yl)sulfanyl]-N-(2-methoxy-5-methylphenyl)acetamide?

The IUPAC name of 2-[(7-ethyl-13-methyl-10-thia-3,4,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaen-5-yl)sulfanyl]-N-(2-methoxy-5-methylphenyl)acetamide (CID 3203788) is 2-[(7-ethyl-13-methyl-10-thia-3,4,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaen-5-yl)sulfanyl]-N-(2-methoxy-5-methylphenyl)acetamide.

What is the SMILES notation for 2-[(7-ethyl-13-methyl-10-thia-3,4,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaen-5-yl)sulfanyl]-N-(2-methoxy-5-methylphenyl)acetamide?

The canonical SMILES for 2-[(7-ethyl-13-methyl-10-thia-3,4,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaen-5-yl)sulfanyl]-N-(2-methoxy-5-methylphenyl)acetamide is CCc1nc2sc3c(c2c2nnc(SCC(=O)Nc4cc(C)ccc4OC)n12)CCC(C)C3.

What is the InChIKey of 2-[(7-ethyl-13-methyl-10-thia-3,4,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaen-5-yl)sulfanyl]-N-(2-methoxy-5-methylphenyl)acetamide?

The InChIKey is RDRAJWHEJJPZQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N5O2S2/c1-5-19-26-23-21(15-8-6-14(3)11-18(15)33-23)22-27-28-24(29(19)22)32-12-20(30)25-16-10-13(2)7-9-17(16)31-4/h7,9-10,14H,5-6,8,11-12H2,1-4H3,(H,25,30).

What are the key properties of 2-[(7-ethyl-13-methyl-10-thia-3,4,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaen-5-yl)sulfanyl]-N-(2-methoxy-5-methylphenyl)acetamide?

2-[(7-ethyl-13-methyl-10-thia-3,4,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaen-5-yl)sulfanyl]-N-(2-methoxy-5-methylphenyl)acetamide has a molecular weight of 481.65 g/mol, XLogP of 5.07, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(7-ethyl-13-methyl-10-thia-3,4,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaen-5-yl)sulfanyl]-N-(2-methoxy-5-methylphenyl)acetamide is sourced from PubChem (CID 3203788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).