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

C14H10N4O2S2 — CID 69139226

IUPAC3-hydroxy-3-(2-phenylsulfanylthiophen-3-yl)-1-(2H-tetrazol-5-yl)prop-2-en-1-one
SMILESO=C(C=C(O)c1ccsc1Sc1ccccc1)c1nn[nH]n1
InChIInChI=1S/C14H10N4O2S2/c19-11(8-12(20)13-15-17-18-16-13)10-6-7-21-14(10)22-9-4-2-1-3-5-9/h1-8,19H,(H,15,16,17,18)
InChIKeyTYXBMUIVMDKIIY-UHFFFAOYSA-N
MW330.39 g/mol
LogP3.19
Rot. Bonds5

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

3-hydroxy-3-(2-phenylsulfanylthiophen-3-yl)-1-(2H-tetrazol-5-yl)prop-2-en-1-one (PubChem CID 69139226) has the molecular formula C14H10N4O2S2 and a molecular weight of 330.39 g/mol. Its IUPAC name is 3-hydroxy-3-(2-phenylsulfanylthiophen-3-yl)-1-(2H-tetrazol-5-yl)prop-2-en-1-one.

Molecular Properties

Compound Name3-hydroxy-3-(2-phenylsulfanylthiophen-3-yl)-1-(2H-tetrazol-5-yl)prop-2-en-1-one
PubChem CID69139226
Molecular FormulaC14H10N4O2S2
Molecular Weight330.39 g/mol
Exact Mass330.02
IUPAC Name3-hydroxy-3-(2-phenylsulfanylthiophen-3-yl)-1-(2H-tetrazol-5-yl)prop-2-en-1-one
SMILESO=C(C=C(O)c1ccsc1Sc1ccccc1)c1nn[nH]n1
InChIInChI=1S/C14H10N4O2S2/c19-11(8-12(20)13-15-17-18-16-13)10-6-7-21-14(10)22-9-4-2-1-3-5-9/h1-8,19H,(H,15,16,17,18)
InChIKeyTYXBMUIVMDKIIY-UHFFFAOYSA-N
XLogP3.19
TPSA91.76 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.39
LogP ≤ 53.19
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-3-(2-phenylsulfanylthiophen-3-yl)-1-(2H-tetrazol-5-yl)prop-2-en-1-one?
The IUPAC name of 3-hydroxy-3-(2-phenylsulfanylthiophen-3-yl)-1-(2H-tetrazol-5-yl)prop-2-en-1-one (CID 69139226) is 3-hydroxy-3-(2-phenylsulfanylthiophen-3-yl)-1-(2H-tetrazol-5-yl)prop-2-en-1-one.
What is the SMILES notation for 3-hydroxy-3-(2-phenylsulfanylthiophen-3-yl)-1-(2H-tetrazol-5-yl)prop-2-en-1-one?
The canonical SMILES for 3-hydroxy-3-(2-phenylsulfanylthiophen-3-yl)-1-(2H-tetrazol-5-yl)prop-2-en-1-one is O=C(C=C(O)c1ccsc1Sc1ccccc1)c1nn[nH]n1.
What is the InChIKey of 3-hydroxy-3-(2-phenylsulfanylthiophen-3-yl)-1-(2H-tetrazol-5-yl)prop-2-en-1-one?
The InChIKey is TYXBMUIVMDKIIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10N4O2S2/c19-11(8-12(20)13-15-17-18-16-13)10-6-7-21-14(10)22-9-4-2-1-3-5-9/h1-8,19H,(H,15,16,17,18).
What are the key properties of 3-hydroxy-3-(2-phenylsulfanylthiophen-3-yl)-1-(2H-tetrazol-5-yl)prop-2-en-1-one?
3-hydroxy-3-(2-phenylsulfanylthiophen-3-yl)-1-(2H-tetrazol-5-yl)prop-2-en-1-one has a molecular weight of 330.39 g/mol, XLogP of 3.19, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-3-(2-phenylsulfanylthiophen-3-yl)-1-(2H-tetrazol-5-yl)prop-2-en-1-one is sourced from PubChem (CID 69139226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).