2-[[(14S)-14-ethyl-14-methyl-7-methylsulfanyl-13-oxa-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-methylphenyl)acetamide

C23H25N5O2S3 — CID 6579446

About 2-[[(14S)-14-ethyl-14-methyl-7-methylsulfanyl-13-oxa-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-methylphenyl)acetamide

2-[[(14S)-14-ethyl-14-methyl-7-methylsulfanyl-13-oxa-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-methylphenyl)acetamide (PubChem CID 6579446) has the molecular formula C23H25N5O2S3 and a molecular weight of 499.69 g/mol. Its IUPAC name is 2-[[(14S)-14-ethyl-14-methyl-7-methylsulfanyl-13-oxa-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-methylphenyl)acetamide.

Molecular Properties

• Compound Name: 2-[[(14S)-14-ethyl-14-methyl-7-methylsulfanyl-13-oxa-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-methylphenyl)acetamide
• PubChem CID: 6579446
• Molecular Formula: C23H25N5O2S3
• Molecular Weight: 499.69 g/mol
• Exact Mass: 499.12
• IUPAC Name: 2-[[(14S)-14-ethyl-14-methyl-7-methylsulfanyl-13-oxa-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-methylphenyl)acetamide
• SMILES: CC[C@@]1(C)Cc2c(sc3nc(SC)n4c(SCC(=O)Nc5ccccc5C)nnc4c23)CO1
• InChI: InChI=1S/C23H25N5O2S3/c1-5-23(3)10-14-16(11-30-23)33-20-18(14)19-26-27-22(28(19)21(25-20)31-4)32-12-17(29)24-15-9-7-6-8-13(15)2/h6-9H,5,10-12H2,1-4H3,(H,24,29)/t23-/m0/s1
• InChIKey: IRIIGCMFZNQMME-QHCPKHFHSA-N
• XLogP: 5.34
• TPSA: 81.41 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	499.69
LogP ≤ 5	5.34
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2-[[(14S)-14-ethyl-14-methyl-7-methylsulfanyl-13-oxa-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-methylphenyl)acetamide?

The IUPAC name of 2-[[(14S)-14-ethyl-14-methyl-7-methylsulfanyl-13-oxa-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-methylphenyl)acetamide (CID 6579446) is 2-[[(14S)-14-ethyl-14-methyl-7-methylsulfanyl-13-oxa-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-methylphenyl)acetamide.

What is the SMILES notation for 2-[[(14S)-14-ethyl-14-methyl-7-methylsulfanyl-13-oxa-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-methylphenyl)acetamide?

The canonical SMILES for 2-[[(14S)-14-ethyl-14-methyl-7-methylsulfanyl-13-oxa-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-methylphenyl)acetamide is CC[C@@]1(C)Cc2c(sc3nc(SC)n4c(SCC(=O)Nc5ccccc5C)nnc4c23)CO1.

What is the InChIKey of 2-[[(14S)-14-ethyl-14-methyl-7-methylsulfanyl-13-oxa-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-methylphenyl)acetamide?

The InChIKey is IRIIGCMFZNQMME-QHCPKHFHSA-N. The full InChI is InChI=1S/C23H25N5O2S3/c1-5-23(3)10-14-16(11-30-23)33-20-18(14)19-26-27-22(28(19)21(25-20)31-4)32-12-17(29)24-15-9-7-6-8-13(15)2/h6-9H,5,10-12H2,1-4H3,(H,24,29)/t23-/m0/s1.

What are the key properties of 2-[[(14S)-14-ethyl-14-methyl-7-methylsulfanyl-13-oxa-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-methylphenyl)acetamide?

2-[[(14S)-14-ethyl-14-methyl-7-methylsulfanyl-13-oxa-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-methylphenyl)acetamide has a molecular weight of 499.69 g/mol, XLogP of 5.34, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(14S)-14-ethyl-14-methyl-7-methylsulfanyl-13-oxa-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-methylphenyl)acetamide is sourced from PubChem (CID 6579446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).