3-(4-benzylthiophen-3-yl)-3-hydroxy-1-(2H-tetrazol-5-yl)prop-2-en-1-one

C15H12N4O2S — CID 69138103

IUPAC3-(4-benzylthiophen-3-yl)-3-hydroxy-1-(2H-tetrazol-5-yl)prop-2-en-1-one
SMILESO=C(C=C(O)c1cscc1Cc1ccccc1)c1nn[nH]n1
InChIInChI=1S/C15H12N4O2S/c20-13(7-14(21)15-16-18-19-17-15)12-9-22-8-11(12)6-10-4-2-1-3-5-10/h1-5,7-9,20H,6H2,(H,16,17,18,19)
InChIKeyFRRLTBMYVFSBHI-UHFFFAOYSA-N
MW312.35 g/mol
LogP2.63
Rot. Bonds5

About 3-(4-benzylthiophen-3-yl)-3-hydroxy-1-(2H-tetrazol-5-yl)prop-2-en-1-one

3-(4-benzylthiophen-3-yl)-3-hydroxy-1-(2H-tetrazol-5-yl)prop-2-en-1-one (PubChem CID 69138103) has the molecular formula C15H12N4O2S and a molecular weight of 312.35 g/mol. Its IUPAC name is 3-(4-benzylthiophen-3-yl)-3-hydroxy-1-(2H-tetrazol-5-yl)prop-2-en-1-one.

Molecular Properties

Compound Name3-(4-benzylthiophen-3-yl)-3-hydroxy-1-(2H-tetrazol-5-yl)prop-2-en-1-one
PubChem CID69138103
Molecular FormulaC15H12N4O2S
Molecular Weight312.35 g/mol
Exact Mass312.07
IUPAC Name3-(4-benzylthiophen-3-yl)-3-hydroxy-1-(2H-tetrazol-5-yl)prop-2-en-1-one
SMILESO=C(C=C(O)c1cscc1Cc1ccccc1)c1nn[nH]n1
InChIInChI=1S/C15H12N4O2S/c20-13(7-14(21)15-16-18-19-17-15)12-9-22-8-11(12)6-10-4-2-1-3-5-10/h1-5,7-9,20H,6H2,(H,16,17,18,19)
InChIKeyFRRLTBMYVFSBHI-UHFFFAOYSA-N
XLogP2.63
TPSA91.76 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.35
LogP ≤ 52.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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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Related Compounds

3-[4-[(4-fluorophenyl)methyl]furan-3-yl]-3-hydroxy-1-(2H-tetrazol-5-yl)prop-2-en-1-one
CID 69137859
3-[4-[(4-acetylphenyl)methyl]furan-3-yl]-3-hydroxy-1-(2H-tetrazol-5-yl)prop-2-en-1-one
CID 69140252
3-[5-[(4-aminophenyl)methyl]thiophen-3-yl]-3-hydroxy-1-(2H-tetrazol-5-yl)prop-2-en-1-one
CID 69138940
3-hydroxy-3-[4-(pyridin-2-ylmethyl)-1H-pyrazol-5-yl]-1-(2H-tetrazol-5-yl)prop-2-en-1-one
CID 69140846
3-[5-[(4-acetylphenyl)methyl]-1H-pyrazol-3-yl]-3-hydroxy-1-(2H-tetrazol-5-yl)prop-2-en-1-one
CID 69141467
3-hydroxy-1-(3-phenylsulfanylthiophen-2-yl)-3-(2H-tetrazol-5-yl)prop-2-en-1-one
CID 69138351
3-hydroxy-1-[4-(pyridin-2-ylmethyl)furan-2-yl]-3-(2H-tetrazol-5-yl)prop-2-en-1-one
CID 69139968
(2-benzylphenyl)-thiophen-3-ylmethanone
CID 125474100
3-hydroxy-1-[4-[(4-methylphenyl)methyl]furan-2-yl]-3-(2H-tetrazol-5-yl)prop-2-en-1-one
CID 69140161
1-[3-(benzenesulfonyl)thiophen-2-yl]-3-hydroxy-3-(2H-tetrazol-5-yl)prop-2-en-1-one
CID 69139639
(4-benzylphenyl)-(4-methylthiophen-3-yl)methanone
CID 79812478
5-[2-phenyl-1-(2H-tetrazol-5-yl)ethenyl]-2H-tetrazole
CID 102235265

Frequently Asked Questions

What is the IUPAC name of 3-(4-benzylthiophen-3-yl)-3-hydroxy-1-(2H-tetrazol-5-yl)prop-2-en-1-one?
The IUPAC name of 3-(4-benzylthiophen-3-yl)-3-hydroxy-1-(2H-tetrazol-5-yl)prop-2-en-1-one (CID 69138103) is 3-(4-benzylthiophen-3-yl)-3-hydroxy-1-(2H-tetrazol-5-yl)prop-2-en-1-one.
What is the SMILES notation for 3-(4-benzylthiophen-3-yl)-3-hydroxy-1-(2H-tetrazol-5-yl)prop-2-en-1-one?
The canonical SMILES for 3-(4-benzylthiophen-3-yl)-3-hydroxy-1-(2H-tetrazol-5-yl)prop-2-en-1-one is O=C(C=C(O)c1cscc1Cc1ccccc1)c1nn[nH]n1.
What is the InChIKey of 3-(4-benzylthiophen-3-yl)-3-hydroxy-1-(2H-tetrazol-5-yl)prop-2-en-1-one?
The InChIKey is FRRLTBMYVFSBHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12N4O2S/c20-13(7-14(21)15-16-18-19-17-15)12-9-22-8-11(12)6-10-4-2-1-3-5-10/h1-5,7-9,20H,6H2,(H,16,17,18,19).
What are the key properties of 3-(4-benzylthiophen-3-yl)-3-hydroxy-1-(2H-tetrazol-5-yl)prop-2-en-1-one?
3-(4-benzylthiophen-3-yl)-3-hydroxy-1-(2H-tetrazol-5-yl)prop-2-en-1-one has a molecular weight of 312.35 g/mol, XLogP of 2.63, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-benzylthiophen-3-yl)-3-hydroxy-1-(2H-tetrazol-5-yl)prop-2-en-1-one is sourced from PubChem (CID 69138103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).