1-O-[5-(furan-2-yl)tetrazol-1-yl] 4-O-(5-thiophen-2-yltetrazol-1-yl) butanedioate

C14H10N8O5S — CID 57126509

IUPAC1-O-[5-(furan-2-yl)tetrazol-1-yl] 4-O-(5-thiophen-2-yltetrazol-1-yl) butanedioate
SMILESO=C(CCC(=O)On1nnnc1-c1cccs1)On1nnnc1-c1ccco1
InChIInChI=1S/C14H10N8O5S/c23-11(26-21-13(15-17-19-21)9-3-1-7-25-9)5-6-12(24)27-22-14(16-18-20-22)10-4-2-8-28-10/h1-4,7-8H,5-6H2
InChIKeyYVYMGGFHXHGFPP-UHFFFAOYSA-N
MW402.35 g/mol
LogP0.04
Rot. Bonds7

About 1-O-[5-(furan-2-yl)tetrazol-1-yl] 4-O-(5-thiophen-2-yltetrazol-1-yl) butanedioate

1-O-[5-(furan-2-yl)tetrazol-1-yl] 4-O-(5-thiophen-2-yltetrazol-1-yl) butanedioate (PubChem CID 57126509) has the molecular formula C14H10N8O5S and a molecular weight of 402.35 g/mol. Its IUPAC name is 1-O-[5-(furan-2-yl)tetrazol-1-yl] 4-O-(5-thiophen-2-yltetrazol-1-yl) butanedioate.

Molecular Properties

Compound Name1-O-[5-(furan-2-yl)tetrazol-1-yl] 4-O-(5-thiophen-2-yltetrazol-1-yl) butanedioate
PubChem CID57126509
Molecular FormulaC14H10N8O5S
Molecular Weight402.35 g/mol
Exact Mass402.05
IUPAC Name1-O-[5-(furan-2-yl)tetrazol-1-yl] 4-O-(5-thiophen-2-yltetrazol-1-yl) butanedioate
SMILESO=C(CCC(=O)On1nnnc1-c1cccs1)On1nnnc1-c1ccco1
InChIInChI=1S/C14H10N8O5S/c23-11(26-21-13(15-17-19-21)9-3-1-7-25-9)5-6-12(24)27-22-14(16-18-20-22)10-4-2-8-28-10/h1-4,7-8H,5-6H2
InChIKeyYVYMGGFHXHGFPP-UHFFFAOYSA-N
XLogP0.04
TPSA152.94 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.35
LogP ≤ 50.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ester_of_HOBT', 'substructure': 'N/A'}

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Related Compounds

2-[5-(Furan-2-yl)tetrazol-2-yl]-1-thiophen-2-ylethanone
CID 60774204
4-[5-(Furan-2-yl)tetrazol-2-yl]-1-thiophen-2-ylbutan-1-one
CID 62024736
5-[[5-(Furan-2-yl)tetrazol-2-yl]methyl]thiophene-2-carboxylic acid
CID 63377910

Frequently Asked Questions

What is the IUPAC name of 1-O-[5-(furan-2-yl)tetrazol-1-yl] 4-O-(5-thiophen-2-yltetrazol-1-yl) butanedioate?
The IUPAC name of 1-O-[5-(furan-2-yl)tetrazol-1-yl] 4-O-(5-thiophen-2-yltetrazol-1-yl) butanedioate (CID 57126509) is 1-O-[5-(furan-2-yl)tetrazol-1-yl] 4-O-(5-thiophen-2-yltetrazol-1-yl) butanedioate.
What is the SMILES notation for 1-O-[5-(furan-2-yl)tetrazol-1-yl] 4-O-(5-thiophen-2-yltetrazol-1-yl) butanedioate?
The canonical SMILES for 1-O-[5-(furan-2-yl)tetrazol-1-yl] 4-O-(5-thiophen-2-yltetrazol-1-yl) butanedioate is O=C(CCC(=O)On1nnnc1-c1cccs1)On1nnnc1-c1ccco1.
What is the InChIKey of 1-O-[5-(furan-2-yl)tetrazol-1-yl] 4-O-(5-thiophen-2-yltetrazol-1-yl) butanedioate?
The InChIKey is YVYMGGFHXHGFPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10N8O5S/c23-11(26-21-13(15-17-19-21)9-3-1-7-25-9)5-6-12(24)27-22-14(16-18-20-22)10-4-2-8-28-10/h1-4,7-8H,5-6H2.
What are the key properties of 1-O-[5-(furan-2-yl)tetrazol-1-yl] 4-O-(5-thiophen-2-yltetrazol-1-yl) butanedioate?
1-O-[5-(furan-2-yl)tetrazol-1-yl] 4-O-(5-thiophen-2-yltetrazol-1-yl) butanedioate has a molecular weight of 402.35 g/mol, XLogP of 0.04, 7 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-[5-(furan-2-yl)tetrazol-1-yl] 4-O-(5-thiophen-2-yltetrazol-1-yl) butanedioate is sourced from PubChem (CID 57126509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).