2-[[1-(2,1,3-benzothiadiazol-5-ylsulfonyl)-5-chloropyrrolo[3,2-b]pyridin-2-yl]methoxy]propanoic acid

C17H13ClN4O5S2 — CID 87538291

IUPAC2-[[1-(2,1,3-benzothiadiazol-5-ylsulfonyl)-5-chloropyrrolo[3,2-b]pyridin-2-yl]methoxy]propanoic acid
SMILESCC(OCc1cc2nc(Cl)ccc2n1S(=O)(=O)c1ccc2nsnc2c1)C(=O)O
InChIInChI=1S/C17H13ClN4O5S2/c1-9(17(23)24)27-8-10-6-14-15(4-5-16(18)19-14)22(10)29(25,26)11-2-3-12-13(7-11)21-28-20-12/h2-7,9H,8H2,1H3,(H,23,24)
InChIKeyDNIZMNMOPCWKSD-UHFFFAOYSA-N
MW452.90 g/mol
LogP2.92
Rot. Bonds6

About 2-[[1-(2,1,3-benzothiadiazol-5-ylsulfonyl)-5-chloropyrrolo[3,2-b]pyridin-2-yl]methoxy]propanoic acid

2-[[1-(2,1,3-benzothiadiazol-5-ylsulfonyl)-5-chloropyrrolo[3,2-b]pyridin-2-yl]methoxy]propanoic acid (PubChem CID 87538291) has the molecular formula C17H13ClN4O5S2 and a molecular weight of 452.90 g/mol. Its IUPAC name is 2-[[1-(2,1,3-benzothiadiazol-5-ylsulfonyl)-5-chloropyrrolo[3,2-b]pyridin-2-yl]methoxy]propanoic acid.

Molecular Properties

Compound Name2-[[1-(2,1,3-benzothiadiazol-5-ylsulfonyl)-5-chloropyrrolo[3,2-b]pyridin-2-yl]methoxy]propanoic acid
PubChem CID87538291
Molecular FormulaC17H13ClN4O5S2
Molecular Weight452.90 g/mol
Exact Mass452.00
IUPAC Name2-[[1-(2,1,3-benzothiadiazol-5-ylsulfonyl)-5-chloropyrrolo[3,2-b]pyridin-2-yl]methoxy]propanoic acid
SMILESCC(OCc1cc2nc(Cl)ccc2n1S(=O)(=O)c1ccc2nsnc2c1)C(=O)O
InChIInChI=1S/C17H13ClN4O5S2/c1-9(17(23)24)27-8-10-6-14-15(4-5-16(18)19-14)22(10)29(25,26)11-2-3-12-13(7-11)21-28-20-12/h2-7,9H,8H2,1H3,(H,23,24)
InChIKeyDNIZMNMOPCWKSD-UHFFFAOYSA-N
XLogP2.92
TPSA124.27 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.90
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[1-(2,1,3-benzothiadiazol-5-ylsulfonyl)-5-chloropyrrolo[3,2-b]pyridin-2-yl]methoxy]propanoic acid?
The IUPAC name of 2-[[1-(2,1,3-benzothiadiazol-5-ylsulfonyl)-5-chloropyrrolo[3,2-b]pyridin-2-yl]methoxy]propanoic acid (CID 87538291) is 2-[[1-(2,1,3-benzothiadiazol-5-ylsulfonyl)-5-chloropyrrolo[3,2-b]pyridin-2-yl]methoxy]propanoic acid.
What is the SMILES notation for 2-[[1-(2,1,3-benzothiadiazol-5-ylsulfonyl)-5-chloropyrrolo[3,2-b]pyridin-2-yl]methoxy]propanoic acid?
The canonical SMILES for 2-[[1-(2,1,3-benzothiadiazol-5-ylsulfonyl)-5-chloropyrrolo[3,2-b]pyridin-2-yl]methoxy]propanoic acid is CC(OCc1cc2nc(Cl)ccc2n1S(=O)(=O)c1ccc2nsnc2c1)C(=O)O.
What is the InChIKey of 2-[[1-(2,1,3-benzothiadiazol-5-ylsulfonyl)-5-chloropyrrolo[3,2-b]pyridin-2-yl]methoxy]propanoic acid?
The InChIKey is DNIZMNMOPCWKSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13ClN4O5S2/c1-9(17(23)24)27-8-10-6-14-15(4-5-16(18)19-14)22(10)29(25,26)11-2-3-12-13(7-11)21-28-20-12/h2-7,9H,8H2,1H3,(H,23,24).
What are the key properties of 2-[[1-(2,1,3-benzothiadiazol-5-ylsulfonyl)-5-chloropyrrolo[3,2-b]pyridin-2-yl]methoxy]propanoic acid?
2-[[1-(2,1,3-benzothiadiazol-5-ylsulfonyl)-5-chloropyrrolo[3,2-b]pyridin-2-yl]methoxy]propanoic acid has a molecular weight of 452.90 g/mol, XLogP of 2.92, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-(2,1,3-benzothiadiazol-5-ylsulfonyl)-5-chloropyrrolo[3,2-b]pyridin-2-yl]methoxy]propanoic acid is sourced from PubChem (CID 87538291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).