3-[4-[(4-acetylphenyl)methyl]thiophen-3-yl]-3-hydroxy-1-(2H-tetrazol-5-yl)prop-2-en-1-one

C17H14N4O3S — CID 69140672

IUPAC3-[4-[(4-acetylphenyl)methyl]thiophen-3-yl]-3-hydroxy-1-(2H-tetrazol-5-yl)prop-2-en-1-one
SMILESCC(=O)c1ccc(Cc2cscc2C(O)=CC(=O)c2nn[nH]n2)cc1
InChIInChI=1S/C17H14N4O3S/c1-10(22)12-4-2-11(3-5-12)6-13-8-25-9-14(13)15(23)7-16(24)17-18-20-21-19-17/h2-5,7-9,23H,6H2,1H3,(H,18,19,20,21)
InChIKeyQWYPXEXHSVJFST-UHFFFAOYSA-N
MW354.39 g/mol
LogP2.84
Rot. Bonds6

About 3-[4-[(4-acetylphenyl)methyl]thiophen-3-yl]-3-hydroxy-1-(2H-tetrazol-5-yl)prop-2-en-1-one

3-[4-[(4-acetylphenyl)methyl]thiophen-3-yl]-3-hydroxy-1-(2H-tetrazol-5-yl)prop-2-en-1-one (PubChem CID 69140672) has the molecular formula C17H14N4O3S and a molecular weight of 354.39 g/mol. Its IUPAC name is 3-[4-[(4-acetylphenyl)methyl]thiophen-3-yl]-3-hydroxy-1-(2H-tetrazol-5-yl)prop-2-en-1-one.

Molecular Properties

Compound Name3-[4-[(4-acetylphenyl)methyl]thiophen-3-yl]-3-hydroxy-1-(2H-tetrazol-5-yl)prop-2-en-1-one
PubChem CID69140672
Molecular FormulaC17H14N4O3S
Molecular Weight354.39 g/mol
Exact Mass354.08
IUPAC Name3-[4-[(4-acetylphenyl)methyl]thiophen-3-yl]-3-hydroxy-1-(2H-tetrazol-5-yl)prop-2-en-1-one
SMILESCC(=O)c1ccc(Cc2cscc2C(O)=CC(=O)c2nn[nH]n2)cc1
InChIInChI=1S/C17H14N4O3S/c1-10(22)12-4-2-11(3-5-12)6-13-8-25-9-14(13)15(23)7-16(24)17-18-20-21-19-17/h2-5,7-9,23H,6H2,1H3,(H,18,19,20,21)
InChIKeyQWYPXEXHSVJFST-UHFFFAOYSA-N
XLogP2.84
TPSA108.83 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.39
LogP ≤ 52.84
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-[4-[(4-acetylphenyl)methyl]thiophen-3-yl]-3-hydroxy-1-(2H-tetrazol-5-yl)prop-2-en-1-one?
The IUPAC name of 3-[4-[(4-acetylphenyl)methyl]thiophen-3-yl]-3-hydroxy-1-(2H-tetrazol-5-yl)prop-2-en-1-one (CID 69140672) is 3-[4-[(4-acetylphenyl)methyl]thiophen-3-yl]-3-hydroxy-1-(2H-tetrazol-5-yl)prop-2-en-1-one.
What is the SMILES notation for 3-[4-[(4-acetylphenyl)methyl]thiophen-3-yl]-3-hydroxy-1-(2H-tetrazol-5-yl)prop-2-en-1-one?
The canonical SMILES for 3-[4-[(4-acetylphenyl)methyl]thiophen-3-yl]-3-hydroxy-1-(2H-tetrazol-5-yl)prop-2-en-1-one is CC(=O)c1ccc(Cc2cscc2C(O)=CC(=O)c2nn[nH]n2)cc1.
What is the InChIKey of 3-[4-[(4-acetylphenyl)methyl]thiophen-3-yl]-3-hydroxy-1-(2H-tetrazol-5-yl)prop-2-en-1-one?
The InChIKey is QWYPXEXHSVJFST-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N4O3S/c1-10(22)12-4-2-11(3-5-12)6-13-8-25-9-14(13)15(23)7-16(24)17-18-20-21-19-17/h2-5,7-9,23H,6H2,1H3,(H,18,19,20,21).
What are the key properties of 3-[4-[(4-acetylphenyl)methyl]thiophen-3-yl]-3-hydroxy-1-(2H-tetrazol-5-yl)prop-2-en-1-one?
3-[4-[(4-acetylphenyl)methyl]thiophen-3-yl]-3-hydroxy-1-(2H-tetrazol-5-yl)prop-2-en-1-one has a molecular weight of 354.39 g/mol, XLogP of 2.84, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(4-acetylphenyl)methyl]thiophen-3-yl]-3-hydroxy-1-(2H-tetrazol-5-yl)prop-2-en-1-one is sourced from PubChem (CID 69140672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).