2-[[(12R)-12-ethyl-12-methyl-5-propylsulfanyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraen-3-yl]sulfanyl]-N-naphthalen-1-ylacetamide

C27H29N3O2S3 — CID 2024278

About 2-[[(12R)-12-ethyl-12-methyl-5-propylsulfanyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraen-3-yl]sulfanyl]-N-naphthalen-1-ylacetamide

2-[[(12R)-12-ethyl-12-methyl-5-propylsulfanyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraen-3-yl]sulfanyl]-N-naphthalen-1-ylacetamide (PubChem CID 2024278) has the molecular formula C27H29N3O2S3 and a molecular weight of 523.75 g/mol. Its IUPAC name is 2-[[(12R)-12-ethyl-12-methyl-5-propylsulfanyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraen-3-yl]sulfanyl]-N-naphthalen-1-ylacetamide.

Molecular Properties

• Compound Name: 2-[[(12R)-12-ethyl-12-methyl-5-propylsulfanyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraen-3-yl]sulfanyl]-N-naphthalen-1-ylacetamide
• PubChem CID: 2024278
• Molecular Formula: C27H29N3O2S3
• Molecular Weight: 523.75 g/mol
• Exact Mass: 523.14
• IUPAC Name: 2-[[(12R)-12-ethyl-12-methyl-5-propylsulfanyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraen-3-yl]sulfanyl]-N-naphthalen-1-ylacetamide
• SMILES: CCCSc1nc(SCC(=O)Nc2cccc3ccccc23)c2c3c(sc2n1)CO[C@](C)(CC)C3
• InChI: InChI=1S/C27H29N3O2S3/c1-4-13-33-26-29-24(23-19-14-27(3,5-2)32-15-21(19)35-25(23)30-26)34-16-22(31)28-20-12-8-10-17-9-6-7-11-18(17)20/h6-12H,4-5,13-16H2,1-3H3,(H,28,31)/t27-/m1/s1
• InChIKey: SPGBHHHLHYKDCX-HHHXNRCGSA-N
• XLogP: 7.32
• TPSA: 64.11 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	523.75
LogP ≤ 5	7.32
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[[(12R)-12-ethyl-12-methyl-5-propylsulfanyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraen-3-yl]sulfanyl]-N-naphthalen-1-ylacetamide?

The IUPAC name of 2-[[(12R)-12-ethyl-12-methyl-5-propylsulfanyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraen-3-yl]sulfanyl]-N-naphthalen-1-ylacetamide (CID 2024278) is 2-[[(12R)-12-ethyl-12-methyl-5-propylsulfanyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraen-3-yl]sulfanyl]-N-naphthalen-1-ylacetamide.

What is the SMILES notation for 2-[[(12R)-12-ethyl-12-methyl-5-propylsulfanyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraen-3-yl]sulfanyl]-N-naphthalen-1-ylacetamide?

The canonical SMILES for 2-[[(12R)-12-ethyl-12-methyl-5-propylsulfanyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraen-3-yl]sulfanyl]-N-naphthalen-1-ylacetamide is CCCSc1nc(SCC(=O)Nc2cccc3ccccc23)c2c3c(sc2n1)CO[C@](C)(CC)C3.

What is the InChIKey of 2-[[(12R)-12-ethyl-12-methyl-5-propylsulfanyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraen-3-yl]sulfanyl]-N-naphthalen-1-ylacetamide?

The InChIKey is SPGBHHHLHYKDCX-HHHXNRCGSA-N. The full InChI is InChI=1S/C27H29N3O2S3/c1-4-13-33-26-29-24(23-19-14-27(3,5-2)32-15-21(19)35-25(23)30-26)34-16-22(31)28-20-12-8-10-17-9-6-7-11-18(17)20/h6-12H,4-5,13-16H2,1-3H3,(H,28,31)/t27-/m1/s1.

What are the key properties of 2-[[(12R)-12-ethyl-12-methyl-5-propylsulfanyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraen-3-yl]sulfanyl]-N-naphthalen-1-ylacetamide?

2-[[(12R)-12-ethyl-12-methyl-5-propylsulfanyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraen-3-yl]sulfanyl]-N-naphthalen-1-ylacetamide has a molecular weight of 523.75 g/mol, XLogP of 7.32, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(12R)-12-ethyl-12-methyl-5-propylsulfanyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraen-3-yl]sulfanyl]-N-naphthalen-1-ylacetamide is sourced from PubChem (CID 2024278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).