1-[3-(benzenesulfonyl)thiophen-2-yl]-3-hydroxy-3-(2H-tetrazol-5-yl)prop-2-en-1-one

C14H10N4O4S2 — CID 69139639

IUPAC1-[3-(benzenesulfonyl)thiophen-2-yl]-3-hydroxy-3-(2H-tetrazol-5-yl)prop-2-en-1-one
SMILESO=C(C=C(O)c1nn[nH]n1)c1sccc1S(=O)(=O)c1ccccc1
InChIInChI=1S/C14H10N4O4S2/c19-10(8-11(20)14-15-17-18-16-14)13-12(6-7-23-13)24(21,22)9-4-2-1-3-5-9/h1-8,20H,(H,15,16,17,18)
InChIKeyHHCRPONHVSCLCT-UHFFFAOYSA-N
MW362.39 g/mol
LogP1.88
Rot. Bonds5

About 1-[3-(benzenesulfonyl)thiophen-2-yl]-3-hydroxy-3-(2H-tetrazol-5-yl)prop-2-en-1-one

1-[3-(benzenesulfonyl)thiophen-2-yl]-3-hydroxy-3-(2H-tetrazol-5-yl)prop-2-en-1-one (PubChem CID 69139639) has the molecular formula C14H10N4O4S2 and a molecular weight of 362.39 g/mol. Its IUPAC name is 1-[3-(benzenesulfonyl)thiophen-2-yl]-3-hydroxy-3-(2H-tetrazol-5-yl)prop-2-en-1-one.

Molecular Properties

Compound Name1-[3-(benzenesulfonyl)thiophen-2-yl]-3-hydroxy-3-(2H-tetrazol-5-yl)prop-2-en-1-one
PubChem CID69139639
Molecular FormulaC14H10N4O4S2
Molecular Weight362.39 g/mol
Exact Mass362.01
IUPAC Name1-[3-(benzenesulfonyl)thiophen-2-yl]-3-hydroxy-3-(2H-tetrazol-5-yl)prop-2-en-1-one
SMILESO=C(C=C(O)c1nn[nH]n1)c1sccc1S(=O)(=O)c1ccccc1
InChIInChI=1S/C14H10N4O4S2/c19-10(8-11(20)14-15-17-18-16-14)13-12(6-7-23-13)24(21,22)9-4-2-1-3-5-9/h1-8,20H,(H,15,16,17,18)
InChIKeyHHCRPONHVSCLCT-UHFFFAOYSA-N
XLogP1.88
TPSA125.90 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.39
LogP ≤ 51.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(benzenesulfonyl)thiophen-2-yl]-3-hydroxy-3-(2H-tetrazol-5-yl)prop-2-en-1-one?
The IUPAC name of 1-[3-(benzenesulfonyl)thiophen-2-yl]-3-hydroxy-3-(2H-tetrazol-5-yl)prop-2-en-1-one (CID 69139639) is 1-[3-(benzenesulfonyl)thiophen-2-yl]-3-hydroxy-3-(2H-tetrazol-5-yl)prop-2-en-1-one.
What is the SMILES notation for 1-[3-(benzenesulfonyl)thiophen-2-yl]-3-hydroxy-3-(2H-tetrazol-5-yl)prop-2-en-1-one?
The canonical SMILES for 1-[3-(benzenesulfonyl)thiophen-2-yl]-3-hydroxy-3-(2H-tetrazol-5-yl)prop-2-en-1-one is O=C(C=C(O)c1nn[nH]n1)c1sccc1S(=O)(=O)c1ccccc1.
What is the InChIKey of 1-[3-(benzenesulfonyl)thiophen-2-yl]-3-hydroxy-3-(2H-tetrazol-5-yl)prop-2-en-1-one?
The InChIKey is HHCRPONHVSCLCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10N4O4S2/c19-10(8-11(20)14-15-17-18-16-14)13-12(6-7-23-13)24(21,22)9-4-2-1-3-5-9/h1-8,20H,(H,15,16,17,18).
What are the key properties of 1-[3-(benzenesulfonyl)thiophen-2-yl]-3-hydroxy-3-(2H-tetrazol-5-yl)prop-2-en-1-one?
1-[3-(benzenesulfonyl)thiophen-2-yl]-3-hydroxy-3-(2H-tetrazol-5-yl)prop-2-en-1-one has a molecular weight of 362.39 g/mol, XLogP of 1.88, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(benzenesulfonyl)thiophen-2-yl]-3-hydroxy-3-(2H-tetrazol-5-yl)prop-2-en-1-one is sourced from PubChem (CID 69139639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).