4-(17-thia-2,12,14-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),12,14-octaen-15-ylsulfanylmethyl)benzoic acid

C21H13N3O2S2 — CID 43817199

IUPAC4-(17-thia-2,12,14-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),12,14-octaen-15-ylsulfanylmethyl)benzoic acid
SMILESO=C(O)c1ccc(CSc2ncnc3c2sc2nc4ccccc4cc23)cc1
InChIInChI=1S/C21H13N3O2S2/c25-21(26)13-7-5-12(6-8-13)10-27-20-18-17(22-11-23-20)15-9-14-3-1-2-4-16(14)24-19(15)28-18/h1-9,11H,10H2,(H,25,26)
InChIKeyMNDYQLKTCZKNLU-UHFFFAOYSA-N
MW403.49 g/mol
LogP5.38
Rot. Bonds4

About 4-(17-thia-2,12,14-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),12,14-octaen-15-ylsulfanylmethyl)benzoic acid

4-(17-thia-2,12,14-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),12,14-octaen-15-ylsulfanylmethyl)benzoic acid (PubChem CID 43817199) has the molecular formula C21H13N3O2S2 and a molecular weight of 403.49 g/mol. Its IUPAC name is 4-(17-thia-2,12,14-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),12,14-octaen-15-ylsulfanylmethyl)benzoic acid.

Molecular Properties

Compound Name4-(17-thia-2,12,14-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),12,14-octaen-15-ylsulfanylmethyl)benzoic acid
PubChem CID43817199
Molecular FormulaC21H13N3O2S2
Molecular Weight403.49 g/mol
Exact Mass403.04
IUPAC Name4-(17-thia-2,12,14-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),12,14-octaen-15-ylsulfanylmethyl)benzoic acid
SMILESO=C(O)c1ccc(CSc2ncnc3c2sc2nc4ccccc4cc23)cc1
InChIInChI=1S/C21H13N3O2S2/c25-21(26)13-7-5-12(6-8-13)10-27-20-18-17(22-11-23-20)15-9-14-3-1-2-4-16(14)24-19(15)28-18/h1-9,11H,10H2,(H,25,26)
InChIKeyMNDYQLKTCZKNLU-UHFFFAOYSA-N
XLogP5.38
TPSA75.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.49
LogP ≤ 55.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 4-(17-thia-2,12,14-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),12,14-octaen-15-ylsulfanylmethyl)benzoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-(17-thia-2,12,14-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),12,14-octaen-15-ylsulfanylmethyl)benzoic acid?
The IUPAC name of 4-(17-thia-2,12,14-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),12,14-octaen-15-ylsulfanylmethyl)benzoic acid (CID 43817199) is 4-(17-thia-2,12,14-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),12,14-octaen-15-ylsulfanylmethyl)benzoic acid.
What is the SMILES notation for 4-(17-thia-2,12,14-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),12,14-octaen-15-ylsulfanylmethyl)benzoic acid?
The canonical SMILES for 4-(17-thia-2,12,14-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),12,14-octaen-15-ylsulfanylmethyl)benzoic acid is O=C(O)c1ccc(CSc2ncnc3c2sc2nc4ccccc4cc23)cc1.
What is the InChIKey of 4-(17-thia-2,12,14-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),12,14-octaen-15-ylsulfanylmethyl)benzoic acid?
The InChIKey is MNDYQLKTCZKNLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H13N3O2S2/c25-21(26)13-7-5-12(6-8-13)10-27-20-18-17(22-11-23-20)15-9-14-3-1-2-4-16(14)24-19(15)28-18/h1-9,11H,10H2,(H,25,26).
What are the key properties of 4-(17-thia-2,12,14-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),12,14-octaen-15-ylsulfanylmethyl)benzoic acid?
4-(17-thia-2,12,14-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),12,14-octaen-15-ylsulfanylmethyl)benzoic acid has a molecular weight of 403.49 g/mol, XLogP of 5.38, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(17-thia-2,12,14-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),12,14-octaen-15-ylsulfanylmethyl)benzoic acid is sourced from PubChem (CID 43817199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).