methyl (2S)-2-[[(12R)-3-oxo-4-phenyl-12-propan-2-yl-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 1394343

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

methyl (2S)-2-[[(12R)-3-oxo-4-phenyl-12-propan-2-yl-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 1394343) has the molecular formula C22H24N2O4S2 and a molecular weight of 444.58 g/mol. Its IUPAC name is methyl (2S)-2-[[(12R)-3-oxo-4-phenyl-12-propan-2-yl-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 (2S)-2-[[(12R)-3-oxo-4-phenyl-12-propan-2-yl-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: 1394343
• Molecular Formula: C22H24N2O4S2
• Molecular Weight: 444.58 g/mol
• Exact Mass: 444.12
• IUPAC Name: methyl (2S)-2-[[(12R)-3-oxo-4-phenyl-12-propan-2-yl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-5-yl]sulfanyl]propanoate
• SMILES: COC(=O)[C@H](C)Sc1nc2sc3c(c2c(=O)n1-c1ccccc1)C[C@H](C(C)C)OC3
• InChI: InChI=1S/C22H24N2O4S2/c1-12(2)16-10-15-17(11-28-16)30-19-18(15)20(25)24(14-8-6-5-7-9-14)22(23-19)29-13(3)21(26)27-4/h5-9,12-13,16H,10-11H2,1-4H3/t13-,16+/m0/s1
• InChIKey: XAWKSWXGTFLRTF-XJKSGUPXSA-N
• XLogP: 4.20
• 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	4.20
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[(12R)-3-oxo-4-phenyl-12-propan-2-yl-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 (2S)-2-[[(12R)-3-oxo-4-phenyl-12-propan-2-yl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-5-yl]sulfanyl]propanoate (CID 1394343) is methyl (2S)-2-[[(12R)-3-oxo-4-phenyl-12-propan-2-yl-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 (2S)-2-[[(12R)-3-oxo-4-phenyl-12-propan-2-yl-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 (2S)-2-[[(12R)-3-oxo-4-phenyl-12-propan-2-yl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-5-yl]sulfanyl]propanoate is COC(=O)[C@H](C)Sc1nc2sc3c(c2c(=O)n1-c1ccccc1)C[C@H](C(C)C)OC3.

What is the InChIKey of methyl (2S)-2-[[(12R)-3-oxo-4-phenyl-12-propan-2-yl-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 XAWKSWXGTFLRTF-XJKSGUPXSA-N. The full InChI is InChI=1S/C22H24N2O4S2/c1-12(2)16-10-15-17(11-28-16)30-19-18(15)20(25)24(14-8-6-5-7-9-14)22(23-19)29-13(3)21(26)27-4/h5-9,12-13,16H,10-11H2,1-4H3/t13-,16+/m0/s1.

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

methyl (2S)-2-[[(12R)-3-oxo-4-phenyl-12-propan-2-yl-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 4.20, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2S)-2-[[(12R)-3-oxo-4-phenyl-12-propan-2-yl-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 1394343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).