2-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-12-ylsulfanyl)benzoic acid

C16H12N2O2S2 — CID 2415319

IUPAC2-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-12-ylsulfanyl)benzoic acid
SMILESO=C(O)c1ccccc1Sc1ncnc2sc3c(c12)CCC3
InChIInChI=1S/C16H12N2O2S2/c19-16(20)10-4-1-2-6-12(10)22-15-13-9-5-3-7-11(9)21-14(13)17-8-18-15/h1-2,4,6,8H,3,5,7H2,(H,19,20)
InChIKeyQFTBUYQYYPLHDV-UHFFFAOYSA-N
MW328.42 g/mol
LogP4.03
Rot. Bonds3

About 2-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-12-ylsulfanyl)benzoic acid

2-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-12-ylsulfanyl)benzoic acid (PubChem CID 2415319) has the molecular formula C16H12N2O2S2 and a molecular weight of 328.42 g/mol. Its IUPAC name is 2-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-12-ylsulfanyl)benzoic acid.

Molecular Properties

Compound Name2-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-12-ylsulfanyl)benzoic acid
PubChem CID2415319
Molecular FormulaC16H12N2O2S2
Molecular Weight328.42 g/mol
Exact Mass328.03
IUPAC Name2-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-12-ylsulfanyl)benzoic acid
SMILESO=C(O)c1ccccc1Sc1ncnc2sc3c(c12)CCC3
InChIInChI=1S/C16H12N2O2S2/c19-16(20)10-4-1-2-6-12(10)22-15-13-9-5-3-7-11(9)21-14(13)17-8-18-15/h1-2,4,6,8H,3,5,7H2,(H,19,20)
InChIKeyQFTBUYQYYPLHDV-UHFFFAOYSA-N
XLogP4.03
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.42
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-12-ylsulfanyl)benzoic acid?
The IUPAC name of 2-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-12-ylsulfanyl)benzoic acid (CID 2415319) is 2-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-12-ylsulfanyl)benzoic acid.
What is the SMILES notation for 2-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-12-ylsulfanyl)benzoic acid?
The canonical SMILES for 2-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-12-ylsulfanyl)benzoic acid is O=C(O)c1ccccc1Sc1ncnc2sc3c(c12)CCC3.
What is the InChIKey of 2-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-12-ylsulfanyl)benzoic acid?
The InChIKey is QFTBUYQYYPLHDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12N2O2S2/c19-16(20)10-4-1-2-6-12(10)22-15-13-9-5-3-7-11(9)21-14(13)17-8-18-15/h1-2,4,6,8H,3,5,7H2,(H,19,20).
What are the key properties of 2-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-12-ylsulfanyl)benzoic acid?
2-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-12-ylsulfanyl)benzoic acid has a molecular weight of 328.42 g/mol, XLogP of 4.03, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-12-ylsulfanyl)benzoic acid is sourced from PubChem (CID 2415319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).