2-(14-oxo-11-thia-13,16,17-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12,15-heptaen-15-yl)propanoic acid

C16H11N3O3S — CID 57371466

IUPAC2-(14-oxo-11-thia-13,16,17-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12,15-heptaen-15-yl)propanoic acid
SMILESCC(C(=O)O)c1nn2c(nc1=O)sc1ccc3ccccc3c12
InChIInChI=1S/C16H11N3O3S/c1-8(15(21)22)12-14(20)17-16-19(18-12)13-10-5-3-2-4-9(10)6-7-11(13)23-16/h2-8H,1H3,(H,21,22)
InChIKeyDESTZWKXSAZVQL-UHFFFAOYSA-N
MW325.35 g/mol
LogP2.65
Rot. Bonds2

About 2-(14-oxo-11-thia-13,16,17-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12,15-heptaen-15-yl)propanoic acid

2-(14-oxo-11-thia-13,16,17-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12,15-heptaen-15-yl)propanoic acid (PubChem CID 57371466) has the molecular formula C16H11N3O3S and a molecular weight of 325.35 g/mol. Its IUPAC name is 2-(14-oxo-11-thia-13,16,17-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12,15-heptaen-15-yl)propanoic acid.

Molecular Properties

Compound Name2-(14-oxo-11-thia-13,16,17-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12,15-heptaen-15-yl)propanoic acid
PubChem CID57371466
Molecular FormulaC16H11N3O3S
Molecular Weight325.35 g/mol
Exact Mass325.05
IUPAC Name2-(14-oxo-11-thia-13,16,17-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12,15-heptaen-15-yl)propanoic acid
SMILESCC(C(=O)O)c1nn2c(nc1=O)sc1ccc3ccccc3c12
InChIInChI=1S/C16H11N3O3S/c1-8(15(21)22)12-14(20)17-16-19(18-12)13-10-5-3-2-4-9(10)6-7-11(13)23-16/h2-8H,1H3,(H,21,22)
InChIKeyDESTZWKXSAZVQL-UHFFFAOYSA-N
XLogP2.65
TPSA84.56 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.35
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-(14-oxo-11-thia-13,16,17-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12,15-heptaen-15-yl)propanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-(14-oxo-11-thia-13,16,17-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12,15-heptaen-15-yl)propanoic acid?
The IUPAC name of 2-(14-oxo-11-thia-13,16,17-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12,15-heptaen-15-yl)propanoic acid (CID 57371466) is 2-(14-oxo-11-thia-13,16,17-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12,15-heptaen-15-yl)propanoic acid.
What is the SMILES notation for 2-(14-oxo-11-thia-13,16,17-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12,15-heptaen-15-yl)propanoic acid?
The canonical SMILES for 2-(14-oxo-11-thia-13,16,17-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12,15-heptaen-15-yl)propanoic acid is CC(C(=O)O)c1nn2c(nc1=O)sc1ccc3ccccc3c12.
What is the InChIKey of 2-(14-oxo-11-thia-13,16,17-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12,15-heptaen-15-yl)propanoic acid?
The InChIKey is DESTZWKXSAZVQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11N3O3S/c1-8(15(21)22)12-14(20)17-16-19(18-12)13-10-5-3-2-4-9(10)6-7-11(13)23-16/h2-8H,1H3,(H,21,22).
What are the key properties of 2-(14-oxo-11-thia-13,16,17-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12,15-heptaen-15-yl)propanoic acid?
2-(14-oxo-11-thia-13,16,17-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12,15-heptaen-15-yl)propanoic acid has a molecular weight of 325.35 g/mol, XLogP of 2.65, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(14-oxo-11-thia-13,16,17-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12,15-heptaen-15-yl)propanoic acid is sourced from PubChem (CID 57371466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).