dimethyl 2-azido-5-(5-thiophen-2-yltetrazol-2-yl)hexanedioate

C13H15N7O4S — CID 11314541

IUPACdimethyl 2-azido-5-(5-thiophen-2-yltetrazol-2-yl)hexanedioate
SMILESCOC(=O)C(CCC(C(=O)OC)n1nnc(-c2cccs2)n1)N=[N+]=[N-]
InChIInChI=1S/C13H15N7O4S/c1-23-12(21)8(15-18-14)5-6-9(13(22)24-2)20-17-11(16-19-20)10-4-3-7-25-10/h3-4,7-9H,5-6H2,1-2H3
InChIKeyFUYJVSBUJPGIQO-UHFFFAOYSA-N
MW365.38 g/mol
LogP1.75
Rot. Bonds8

About dimethyl 2-azido-5-(5-thiophen-2-yltetrazol-2-yl)hexanedioate

dimethyl 2-azido-5-(5-thiophen-2-yltetrazol-2-yl)hexanedioate (PubChem CID 11314541) has the molecular formula C13H15N7O4S and a molecular weight of 365.38 g/mol. Its IUPAC name is dimethyl 2-azido-5-(5-thiophen-2-yltetrazol-2-yl)hexanedioate.

Molecular Properties

Compound Namedimethyl 2-azido-5-(5-thiophen-2-yltetrazol-2-yl)hexanedioate
PubChem CID11314541
Molecular FormulaC13H15N7O4S
Molecular Weight365.38 g/mol
Exact Mass365.09
IUPAC Namedimethyl 2-azido-5-(5-thiophen-2-yltetrazol-2-yl)hexanedioate
SMILESCOC(=O)C(CCC(C(=O)OC)n1nnc(-c2cccs2)n1)N=[N+]=[N-]
InChIInChI=1S/C13H15N7O4S/c1-23-12(21)8(15-18-14)5-6-9(13(22)24-2)20-17-11(16-19-20)10-4-3-7-25-10/h3-4,7-9H,5-6H2,1-2H3
InChIKeyFUYJVSBUJPGIQO-UHFFFAOYSA-N
XLogP1.75
TPSA144.96 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.38
LogP ≤ 51.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of dimethyl 2-azido-5-(5-thiophen-2-yltetrazol-2-yl)hexanedioate?
The IUPAC name of dimethyl 2-azido-5-(5-thiophen-2-yltetrazol-2-yl)hexanedioate (CID 11314541) is dimethyl 2-azido-5-(5-thiophen-2-yltetrazol-2-yl)hexanedioate.
What is the SMILES notation for dimethyl 2-azido-5-(5-thiophen-2-yltetrazol-2-yl)hexanedioate?
The canonical SMILES for dimethyl 2-azido-5-(5-thiophen-2-yltetrazol-2-yl)hexanedioate is COC(=O)C(CCC(C(=O)OC)n1nnc(-c2cccs2)n1)N=[N+]=[N-].
What is the InChIKey of dimethyl 2-azido-5-(5-thiophen-2-yltetrazol-2-yl)hexanedioate?
The InChIKey is FUYJVSBUJPGIQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N7O4S/c1-23-12(21)8(15-18-14)5-6-9(13(22)24-2)20-17-11(16-19-20)10-4-3-7-25-10/h3-4,7-9H,5-6H2,1-2H3.
What are the key properties of dimethyl 2-azido-5-(5-thiophen-2-yltetrazol-2-yl)hexanedioate?
dimethyl 2-azido-5-(5-thiophen-2-yltetrazol-2-yl)hexanedioate has a molecular weight of 365.38 g/mol, XLogP of 1.75, 8 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-azido-5-(5-thiophen-2-yltetrazol-2-yl)hexanedioate is sourced from PubChem (CID 11314541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).