2-(5-thia-2,7-diazatricyclo[6.5.0.02,6]trideca-1(8),3,6-trien-3-yl)acetic acid

C12H14N2O2S — CID 43464882

IUPAC2-(5-thia-2,7-diazatricyclo[6.5.0.02,6]trideca-1(8),3,6-trien-3-yl)acetic acid
SMILESO=C(O)Cc1csc2nc3c(n12)CCCCC3
InChIInChI=1S/C12H14N2O2S/c15-11(16)6-8-7-17-12-13-9-4-2-1-3-5-10(9)14(8)12/h7H,1-6H2,(H,15,16)
InChIKeyLWFPDPFHZPSYCL-UHFFFAOYSA-N
MW250.32 g/mol
LogP2.29
Rot. Bonds2

About 2-(5-thia-2,7-diazatricyclo[6.5.0.02,6]trideca-1(8),3,6-trien-3-yl)acetic acid

2-(5-thia-2,7-diazatricyclo[6.5.0.02,6]trideca-1(8),3,6-trien-3-yl)acetic acid (PubChem CID 43464882) has the molecular formula C12H14N2O2S and a molecular weight of 250.32 g/mol. Its IUPAC name is 2-(5-thia-2,7-diazatricyclo[6.5.0.02,6]trideca-1(8),3,6-trien-3-yl)acetic acid.

Molecular Properties

Compound Name2-(5-thia-2,7-diazatricyclo[6.5.0.02,6]trideca-1(8),3,6-trien-3-yl)acetic acid
PubChem CID43464882
Molecular FormulaC12H14N2O2S
Molecular Weight250.32 g/mol
Exact Mass250.08
IUPAC Name2-(5-thia-2,7-diazatricyclo[6.5.0.02,6]trideca-1(8),3,6-trien-3-yl)acetic acid
SMILESO=C(O)Cc1csc2nc3c(n12)CCCCC3
InChIInChI=1S/C12H14N2O2S/c15-11(16)6-8-7-17-12-13-9-4-2-1-3-5-10(9)14(8)12/h7H,1-6H2,(H,15,16)
InChIKeyLWFPDPFHZPSYCL-UHFFFAOYSA-N
XLogP2.29
TPSA54.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.32
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(5-thia-2,7-diazatricyclo[6.5.0.02,6]trideca-1(8),3,6-trien-3-yl)acetic acid?
The IUPAC name of 2-(5-thia-2,7-diazatricyclo[6.5.0.02,6]trideca-1(8),3,6-trien-3-yl)acetic acid (CID 43464882) is 2-(5-thia-2,7-diazatricyclo[6.5.0.02,6]trideca-1(8),3,6-trien-3-yl)acetic acid.
What is the SMILES notation for 2-(5-thia-2,7-diazatricyclo[6.5.0.02,6]trideca-1(8),3,6-trien-3-yl)acetic acid?
The canonical SMILES for 2-(5-thia-2,7-diazatricyclo[6.5.0.02,6]trideca-1(8),3,6-trien-3-yl)acetic acid is O=C(O)Cc1csc2nc3c(n12)CCCCC3.
What is the InChIKey of 2-(5-thia-2,7-diazatricyclo[6.5.0.02,6]trideca-1(8),3,6-trien-3-yl)acetic acid?
The InChIKey is LWFPDPFHZPSYCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O2S/c15-11(16)6-8-7-17-12-13-9-4-2-1-3-5-10(9)14(8)12/h7H,1-6H2,(H,15,16).
What are the key properties of 2-(5-thia-2,7-diazatricyclo[6.5.0.02,6]trideca-1(8),3,6-trien-3-yl)acetic acid?
2-(5-thia-2,7-diazatricyclo[6.5.0.02,6]trideca-1(8),3,6-trien-3-yl)acetic acid has a molecular weight of 250.32 g/mol, XLogP of 2.29, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-thia-2,7-diazatricyclo[6.5.0.02,6]trideca-1(8),3,6-trien-3-yl)acetic acid is sourced from PubChem (CID 43464882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).