3-hydroxy-1-(2H-tetrazol-5-yl)-3-(2-thiophen-2-ylthiophen-3-yl)prop-2-en-1-one

C12H8N4O2S2 — CID 174435453

IUPAC3-hydroxy-1-(2H-tetrazol-5-yl)-3-(2-thiophen-2-ylthiophen-3-yl)prop-2-en-1-one
SMILESO=C(C=C(O)c1ccsc1-c1cccs1)c1nn[nH]n1
InChIInChI=1S/C12H8N4O2S2/c17-8(6-9(18)12-13-15-16-14-12)7-3-5-20-11(7)10-2-1-4-19-10/h1-6,17H,(H,13,14,15,16)
InChIKeyKWNHQVPDIUYYAJ-UHFFFAOYSA-N
MW304.36 g/mol
LogP2.77
Rot. Bonds4

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

3-hydroxy-1-(2H-tetrazol-5-yl)-3-(2-thiophen-2-ylthiophen-3-yl)prop-2-en-1-one (PubChem CID 174435453) has the molecular formula C12H8N4O2S2 and a molecular weight of 304.36 g/mol. Its IUPAC name is 3-hydroxy-1-(2H-tetrazol-5-yl)-3-(2-thiophen-2-ylthiophen-3-yl)prop-2-en-1-one.

Molecular Properties

Compound Name3-hydroxy-1-(2H-tetrazol-5-yl)-3-(2-thiophen-2-ylthiophen-3-yl)prop-2-en-1-one
PubChem CID174435453
Molecular FormulaC12H8N4O2S2
Molecular Weight304.36 g/mol
Exact Mass304.01
IUPAC Name3-hydroxy-1-(2H-tetrazol-5-yl)-3-(2-thiophen-2-ylthiophen-3-yl)prop-2-en-1-one
SMILESO=C(C=C(O)c1ccsc1-c1cccs1)c1nn[nH]n1
InChIInChI=1S/C12H8N4O2S2/c17-8(6-9(18)12-13-15-16-14-12)7-3-5-20-11(7)10-2-1-4-19-10/h1-6,17H,(H,13,14,15,16)
InChIKeyKWNHQVPDIUYYAJ-UHFFFAOYSA-N
XLogP2.77
TPSA91.76 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.36
LogP ≤ 52.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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 3-hydroxy-1-(2H-tetrazol-5-yl)-3-(2-thiophen-2-ylthiophen-3-yl)prop-2-en-1-one?
The IUPAC name of 3-hydroxy-1-(2H-tetrazol-5-yl)-3-(2-thiophen-2-ylthiophen-3-yl)prop-2-en-1-one (CID 174435453) is 3-hydroxy-1-(2H-tetrazol-5-yl)-3-(2-thiophen-2-ylthiophen-3-yl)prop-2-en-1-one.
What is the SMILES notation for 3-hydroxy-1-(2H-tetrazol-5-yl)-3-(2-thiophen-2-ylthiophen-3-yl)prop-2-en-1-one?
The canonical SMILES for 3-hydroxy-1-(2H-tetrazol-5-yl)-3-(2-thiophen-2-ylthiophen-3-yl)prop-2-en-1-one is O=C(C=C(O)c1ccsc1-c1cccs1)c1nn[nH]n1.
What is the InChIKey of 3-hydroxy-1-(2H-tetrazol-5-yl)-3-(2-thiophen-2-ylthiophen-3-yl)prop-2-en-1-one?
The InChIKey is KWNHQVPDIUYYAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8N4O2S2/c17-8(6-9(18)12-13-15-16-14-12)7-3-5-20-11(7)10-2-1-4-19-10/h1-6,17H,(H,13,14,15,16).
What are the key properties of 3-hydroxy-1-(2H-tetrazol-5-yl)-3-(2-thiophen-2-ylthiophen-3-yl)prop-2-en-1-one?
3-hydroxy-1-(2H-tetrazol-5-yl)-3-(2-thiophen-2-ylthiophen-3-yl)prop-2-en-1-one has a molecular weight of 304.36 g/mol, XLogP of 2.77, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-1-(2H-tetrazol-5-yl)-3-(2-thiophen-2-ylthiophen-3-yl)prop-2-en-1-one is sourced from PubChem (CID 174435453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).