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

C14H15N2O4S2- — CID 6947269

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

2-[[(12R)-12-ethyl-12-methyl-3-oxo-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-5-yl]sulfanyl]acetate (PubChem CID 6947269) has the molecular formula C14H15N2O4S2- and a molecular weight of 339.42 g/mol. Its IUPAC name is 2-[[(12R)-12-ethyl-12-methyl-3-oxo-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-5-yl]sulfanyl]acetate.

Molecular Properties

• Compound Name: 2-[[(12R)-12-ethyl-12-methyl-3-oxo-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-5-yl]sulfanyl]acetate
• PubChem CID: 6947269
• Molecular Formula: C14H15N2O4S2-
• Molecular Weight: 339.42 g/mol
• Exact Mass: 339.05
• IUPAC Name: 2-[[(12R)-12-ethyl-12-methyl-3-oxo-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-5-yl]sulfanyl]acetate
• SMILES: CC[C@]1(C)Cc2c(sc3nc(SCC(=O)[O-])[nH]c(=O)c23)CO1
• InChI: InChI=1S/C14H16N2O4S2/c1-3-14(2)4-7-8(5-20-14)22-12-10(7)11(19)15-13(16-12)21-6-9(17)18/h3-6H2,1-2H3,(H,17,18)(H,15,16,19)/p-1/t14-/m1/s1
• InChIKey: YCEKCIAMUMQHLW-CQSZACIVSA-M
• XLogP: 1.07
• TPSA: 95.11 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 22
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	339.42
LogP ≤ 5	1.07
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-3-oxo-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-5-yl]sulfanyl]acetate?

The IUPAC name of 2-[[(12R)-12-ethyl-12-methyl-3-oxo-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-5-yl]sulfanyl]acetate (CID 6947269) is 2-[[(12R)-12-ethyl-12-methyl-3-oxo-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-5-yl]sulfanyl]acetate.

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

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

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

The InChIKey is YCEKCIAMUMQHLW-CQSZACIVSA-M. The full InChI is InChI=1S/C14H16N2O4S2/c1-3-14(2)4-7-8(5-20-14)22-12-10(7)11(19)15-13(16-12)21-6-9(17)18/h3-6H2,1-2H3,(H,17,18)(H,15,16,19)/p-1/t14-/m1/s1.

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

2-[[(12R)-12-ethyl-12-methyl-3-oxo-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-5-yl]sulfanyl]acetate has a molecular weight of 339.42 g/mol, XLogP of 1.07, 4 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-3-oxo-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-5-yl]sulfanyl]acetate is sourced from PubChem (CID 6947269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).