methyl (2R)-2-[[(12S)-12-ethyl-12-methyl-3-oxo-4-phenyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-5-yl]sulfanyl]propanoate

C22H24N2O4S2 — CID 1418328

About methyl (2R)-2-[[(12S)-12-ethyl-12-methyl-3-oxo-4-phenyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-5-yl]sulfanyl]propanoate

methyl (2R)-2-[[(12S)-12-ethyl-12-methyl-3-oxo-4-phenyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-5-yl]sulfanyl]propanoate (PubChem CID 1418328) has the molecular formula C22H24N2O4S2 and a molecular weight of 444.58 g/mol. Its IUPAC name is methyl (2R)-2-[[(12S)-12-ethyl-12-methyl-3-oxo-4-phenyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-5-yl]sulfanyl]propanoate.

Molecular Properties

• Compound Name: methyl (2R)-2-[[(12S)-12-ethyl-12-methyl-3-oxo-4-phenyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-5-yl]sulfanyl]propanoate
• PubChem CID: 1418328
• Molecular Formula: C22H24N2O4S2
• Molecular Weight: 444.58 g/mol
• Exact Mass: 444.12
• IUPAC Name: methyl (2R)-2-[[(12S)-12-ethyl-12-methyl-3-oxo-4-phenyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-5-yl]sulfanyl]propanoate
• SMILES: CC[C@@]1(C)Cc2c(sc3nc(S[C@H](C)C(=O)OC)n(-c4ccccc4)c(=O)c23)CO1
• InChI: InChI=1S/C22H24N2O4S2/c1-5-22(3)11-15-16(12-28-22)30-18-17(15)19(25)24(14-9-7-6-8-10-14)21(23-18)29-13(2)20(26)27-4/h6-10,13H,5,11-12H2,1-4H3/t13-,22+/m1/s1
• InChIKey: DBDYWNDDMXPMDX-DMZKTXOQSA-N
• XLogP: 4.34
• TPSA: 70.42 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	444.58
LogP ≤ 5	4.34
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of methyl (2R)-2-[[(12S)-12-ethyl-12-methyl-3-oxo-4-phenyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-5-yl]sulfanyl]propanoate?

The IUPAC name of methyl (2R)-2-[[(12S)-12-ethyl-12-methyl-3-oxo-4-phenyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-5-yl]sulfanyl]propanoate (CID 1418328) is methyl (2R)-2-[[(12S)-12-ethyl-12-methyl-3-oxo-4-phenyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-5-yl]sulfanyl]propanoate.

What is the SMILES notation for methyl (2R)-2-[[(12S)-12-ethyl-12-methyl-3-oxo-4-phenyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-5-yl]sulfanyl]propanoate?

The canonical SMILES for methyl (2R)-2-[[(12S)-12-ethyl-12-methyl-3-oxo-4-phenyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-5-yl]sulfanyl]propanoate is CC[C@@]1(C)Cc2c(sc3nc(S[C@H](C)C(=O)OC)n(-c4ccccc4)c(=O)c23)CO1.

What is the InChIKey of methyl (2R)-2-[[(12S)-12-ethyl-12-methyl-3-oxo-4-phenyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-5-yl]sulfanyl]propanoate?

The InChIKey is DBDYWNDDMXPMDX-DMZKTXOQSA-N. The full InChI is InChI=1S/C22H24N2O4S2/c1-5-22(3)11-15-16(12-28-22)30-18-17(15)19(25)24(14-9-7-6-8-10-14)21(23-18)29-13(2)20(26)27-4/h6-10,13H,5,11-12H2,1-4H3/t13-,22+/m1/s1.

What are the key properties of methyl (2R)-2-[[(12S)-12-ethyl-12-methyl-3-oxo-4-phenyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-5-yl]sulfanyl]propanoate?

methyl (2R)-2-[[(12S)-12-ethyl-12-methyl-3-oxo-4-phenyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-5-yl]sulfanyl]propanoate has a molecular weight of 444.58 g/mol, XLogP of 4.34, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2R)-2-[[(12S)-12-ethyl-12-methyl-3-oxo-4-phenyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-5-yl]sulfanyl]propanoate is sourced from PubChem (CID 1418328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).