3-[2-(benzenesulfonyl)thiophen-3-yl]-1-(2H-tetrazol-5-yl)propane-1,2-dione

C14H10N4O4S2 — CID 69141108

IUPAC3-[2-(benzenesulfonyl)thiophen-3-yl]-1-(2H-tetrazol-5-yl)propane-1,2-dione
SMILESO=C(Cc1ccsc1S(=O)(=O)c1ccccc1)C(=O)c1nn[nH]n1
InChIInChI=1S/C14H10N4O4S2/c19-11(12(20)13-15-17-18-16-13)8-9-6-7-23-14(9)24(21,22)10-4-2-1-3-5-10/h1-7H,8H2,(H,15,16,17,18)
InChIKeyAFARYDLDEOQOKW-UHFFFAOYSA-N
MW362.39 g/mol
LogP1.09
Rot. Bonds6

About 3-[2-(benzenesulfonyl)thiophen-3-yl]-1-(2H-tetrazol-5-yl)propane-1,2-dione

3-[2-(benzenesulfonyl)thiophen-3-yl]-1-(2H-tetrazol-5-yl)propane-1,2-dione (PubChem CID 69141108) has the molecular formula C14H10N4O4S2 and a molecular weight of 362.39 g/mol. Its IUPAC name is 3-[2-(benzenesulfonyl)thiophen-3-yl]-1-(2H-tetrazol-5-yl)propane-1,2-dione.

Molecular Properties

Compound Name3-[2-(benzenesulfonyl)thiophen-3-yl]-1-(2H-tetrazol-5-yl)propane-1,2-dione
PubChem CID69141108
Molecular FormulaC14H10N4O4S2
Molecular Weight362.39 g/mol
Exact Mass362.01
IUPAC Name3-[2-(benzenesulfonyl)thiophen-3-yl]-1-(2H-tetrazol-5-yl)propane-1,2-dione
SMILESO=C(Cc1ccsc1S(=O)(=O)c1ccccc1)C(=O)c1nn[nH]n1
InChIInChI=1S/C14H10N4O4S2/c19-11(12(20)13-15-17-18-16-13)8-9-6-7-23-14(9)24(21,22)10-4-2-1-3-5-10/h1-7H,8H2,(H,15,16,17,18)
InChIKeyAFARYDLDEOQOKW-UHFFFAOYSA-N
XLogP1.09
TPSA122.74 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.39
LogP ≤ 51.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(benzenesulfonyl)thiophen-3-yl]-1-(2H-tetrazol-5-yl)propane-1,2-dione?
The IUPAC name of 3-[2-(benzenesulfonyl)thiophen-3-yl]-1-(2H-tetrazol-5-yl)propane-1,2-dione (CID 69141108) is 3-[2-(benzenesulfonyl)thiophen-3-yl]-1-(2H-tetrazol-5-yl)propane-1,2-dione.
What is the SMILES notation for 3-[2-(benzenesulfonyl)thiophen-3-yl]-1-(2H-tetrazol-5-yl)propane-1,2-dione?
The canonical SMILES for 3-[2-(benzenesulfonyl)thiophen-3-yl]-1-(2H-tetrazol-5-yl)propane-1,2-dione is O=C(Cc1ccsc1S(=O)(=O)c1ccccc1)C(=O)c1nn[nH]n1.
What is the InChIKey of 3-[2-(benzenesulfonyl)thiophen-3-yl]-1-(2H-tetrazol-5-yl)propane-1,2-dione?
The InChIKey is AFARYDLDEOQOKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10N4O4S2/c19-11(12(20)13-15-17-18-16-13)8-9-6-7-23-14(9)24(21,22)10-4-2-1-3-5-10/h1-7H,8H2,(H,15,16,17,18).
What are the key properties of 3-[2-(benzenesulfonyl)thiophen-3-yl]-1-(2H-tetrazol-5-yl)propane-1,2-dione?
3-[2-(benzenesulfonyl)thiophen-3-yl]-1-(2H-tetrazol-5-yl)propane-1,2-dione has a molecular weight of 362.39 g/mol, XLogP of 1.09, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(benzenesulfonyl)thiophen-3-yl]-1-(2H-tetrazol-5-yl)propane-1,2-dione is sourced from PubChem (CID 69141108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).