3-(8,10,12,13,15,16-hexazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(16),2,4,6,9,11,13-heptaen-14-ylsulfanyl)propanoic acid

C13H10N6O2S — CID 135603421

IUPAC3-(8,10,12,13,15,16-hexazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(16),2,4,6,9,11,13-heptaen-14-ylsulfanyl)propanoic acid
SMILESO=C(O)CCSc1nnc2nc3[nH]c4ccccc4c3nn12
InChIInChI=1S/C13H10N6O2S/c20-9(21)5-6-22-13-17-16-12-15-11-10(18-19(12)13)7-3-1-2-4-8(7)14-11/h1-4H,5-6H2,(H,20,21)(H,14,15,16)
InChIKeyVKQUMTIRHHAYEH-UHFFFAOYSA-N
MW314.33 g/mol
LogP1.72
Rot. Bonds4

About 3-(8,10,12,13,15,16-hexazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(16),2,4,6,9,11,13-heptaen-14-ylsulfanyl)propanoic acid

3-(8,10,12,13,15,16-hexazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(16),2,4,6,9,11,13-heptaen-14-ylsulfanyl)propanoic acid (PubChem CID 135603421) has the molecular formula C13H10N6O2S and a molecular weight of 314.33 g/mol. Its IUPAC name is 3-(8,10,12,13,15,16-hexazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(16),2,4,6,9,11,13-heptaen-14-ylsulfanyl)propanoic acid.

Molecular Properties

Compound Name3-(8,10,12,13,15,16-hexazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(16),2,4,6,9,11,13-heptaen-14-ylsulfanyl)propanoic acid
PubChem CID135603421
Molecular FormulaC13H10N6O2S
Molecular Weight314.33 g/mol
Exact Mass314.06
IUPAC Name3-(8,10,12,13,15,16-hexazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(16),2,4,6,9,11,13-heptaen-14-ylsulfanyl)propanoic acid
SMILESO=C(O)CCSc1nnc2nc3[nH]c4ccccc4c3nn12
InChIInChI=1S/C13H10N6O2S/c20-9(21)5-6-22-13-17-16-12-15-11-10(18-19(12)13)7-3-1-2-4-8(7)14-11/h1-4H,5-6H2,(H,20,21)(H,14,15,16)
InChIKeyVKQUMTIRHHAYEH-UHFFFAOYSA-N
XLogP1.72
TPSA109.06 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.33
LogP ≤ 51.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 3-(8,10,12,13,15,16-hexazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(16),2,4,6,9,11,13-heptaen-14-ylsulfanyl)propanoic acid with MolForge

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Related Compounds

(1,3-dioxoisoindol-2-yl)methyl 2-(8,10,12,13,15,16-hexazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(16),2,4,6,9,11,13-heptaen-14-ylsulfanyl)acetate
CID 135531991
4-(8,10,12,13,15,16-hexazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(16),2,4,6,9,11,13-heptaen-14-yl)-N,N-dimethylaniline
CID 135603427
3-(1H-benzimidazol-2-ylsulfanyl)propanoic acid
CID 720877
3,3-dimethyl-1-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)butan-2-one
CID 6414090
N-pyridin-4-yl-2-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)acetamide
CID 6407275
2-[(8-methyl-8,10,12,13,15,16-hexazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(16),2,4,6,9,11,13-heptaen-14-yl)sulfanyl]acetate
CID 6974892
N-methyl-N-phenyl-2-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)acetamide
CID 23827369
4-[3-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)propanoylamino]benzamide
CID 23861416
N-[(1R)-1-phenylethyl]-2-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)acetamide
CID 6407759
3-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]propanoic acid
CID 3228160
N-(4-phenyl-1,3-thiazol-2-yl)-3-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)propanamide
CID 23973150
N-(3,5-dimethylphenyl)-2-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)acetamide
CID 8917103

Frequently Asked Questions

What is the IUPAC name of 3-(8,10,12,13,15,16-hexazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(16),2,4,6,9,11,13-heptaen-14-ylsulfanyl)propanoic acid?
The IUPAC name of 3-(8,10,12,13,15,16-hexazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(16),2,4,6,9,11,13-heptaen-14-ylsulfanyl)propanoic acid (CID 135603421) is 3-(8,10,12,13,15,16-hexazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(16),2,4,6,9,11,13-heptaen-14-ylsulfanyl)propanoic acid.
What is the SMILES notation for 3-(8,10,12,13,15,16-hexazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(16),2,4,6,9,11,13-heptaen-14-ylsulfanyl)propanoic acid?
The canonical SMILES for 3-(8,10,12,13,15,16-hexazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(16),2,4,6,9,11,13-heptaen-14-ylsulfanyl)propanoic acid is O=C(O)CCSc1nnc2nc3[nH]c4ccccc4c3nn12.
What is the InChIKey of 3-(8,10,12,13,15,16-hexazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(16),2,4,6,9,11,13-heptaen-14-ylsulfanyl)propanoic acid?
The InChIKey is VKQUMTIRHHAYEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10N6O2S/c20-9(21)5-6-22-13-17-16-12-15-11-10(18-19(12)13)7-3-1-2-4-8(7)14-11/h1-4H,5-6H2,(H,20,21)(H,14,15,16).
What are the key properties of 3-(8,10,12,13,15,16-hexazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(16),2,4,6,9,11,13-heptaen-14-ylsulfanyl)propanoic acid?
3-(8,10,12,13,15,16-hexazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(16),2,4,6,9,11,13-heptaen-14-ylsulfanyl)propanoic acid has a molecular weight of 314.33 g/mol, XLogP of 1.72, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(8,10,12,13,15,16-hexazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(16),2,4,6,9,11,13-heptaen-14-ylsulfanyl)propanoic acid is sourced from PubChem (CID 135603421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).