4-[5-[2-(3-hydroxy-1-benzothiophen-2-yl)-2-oxoethyl]sulfanyltetrazol-1-yl]benzoic acid

C18H12N4O4S2 — CID 56733859

IUPAC4-[5-[2-(3-hydroxy-1-benzothiophen-2-yl)-2-oxoethyl]sulfanyltetrazol-1-yl]benzoic acid
SMILESO=C(O)c1ccc(-n2nnnc2SCC(=O)c2sc3ccccc3c2O)cc1
InChIInChI=1S/C18H12N4O4S2/c23-13(16-15(24)12-3-1-2-4-14(12)28-16)9-27-18-19-20-21-22(18)11-7-5-10(6-8-11)17(25)26/h1-8,24H,9H2,(H,25,26)
InChIKeyXOXYJSPVMKUQAS-UHFFFAOYSA-N
MW412.45 g/mol
LogP3.26
Rot. Bonds6

About 4-[5-[2-(3-hydroxy-1-benzothiophen-2-yl)-2-oxoethyl]sulfanyltetrazol-1-yl]benzoic acid

4-[5-[2-(3-hydroxy-1-benzothiophen-2-yl)-2-oxoethyl]sulfanyltetrazol-1-yl]benzoic acid (PubChem CID 56733859) has the molecular formula C18H12N4O4S2 and a molecular weight of 412.45 g/mol. Its IUPAC name is 4-[5-[2-(3-hydroxy-1-benzothiophen-2-yl)-2-oxoethyl]sulfanyltetrazol-1-yl]benzoic acid.

Molecular Properties

Compound Name4-[5-[2-(3-hydroxy-1-benzothiophen-2-yl)-2-oxoethyl]sulfanyltetrazol-1-yl]benzoic acid
PubChem CID56733859
Molecular FormulaC18H12N4O4S2
Molecular Weight412.45 g/mol
Exact Mass412.03
IUPAC Name4-[5-[2-(3-hydroxy-1-benzothiophen-2-yl)-2-oxoethyl]sulfanyltetrazol-1-yl]benzoic acid
SMILESO=C(O)c1ccc(-n2nnnc2SCC(=O)c2sc3ccccc3c2O)cc1
InChIInChI=1S/C18H12N4O4S2/c23-13(16-15(24)12-3-1-2-4-14(12)28-16)9-27-18-19-20-21-22(18)11-7-5-10(6-8-11)17(25)26/h1-8,24H,9H2,(H,25,26)
InChIKeyXOXYJSPVMKUQAS-UHFFFAOYSA-N
XLogP3.26
TPSA118.20 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.45
LogP ≤ 53.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiophene_hydroxy(28)', 'substructure': 'N/A'}

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Related Compounds

1-(3-methyl-1-benzothiophen-2-yl)-2-[1-(2-methylphenyl)tetrazol-5-yl]sulfanylethanone
CID 24521045
4-[5-[2-(azepan-1-yl)-2-oxoethyl]sulfanyltetrazol-1-yl]benzoic acid;4-[5-(2-oxo-2-piperidin-1-ylethyl)sulfanyltetrazol-1-yl]benzoic acid;4-[5-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanyltetrazol-1-yl]benzoic acid
CID 163795878
4-[5-[2-(6-amino-3-pyridinyl)-2-oxoethyl]sulfanyltetrazol-1-yl]benzoic acid
CID 146562925
4-[5-[2-oxo-3-(4-phenyl-1,3-thiazol-2-yl)propyl]sulfanyltetrazol-1-yl]benzoic acid
CID 163542926
4-[5-[(2-bromophenyl)methylsulfanyl]tetrazol-1-yl]benzoic acid
CID 1389211
4-[5-[3-(3-chlorophenyl)-2-oxopropyl]sulfanyltetrazol-1-yl]benzoic acid
CID 163711676
1-(4-bromophenyl)-2-[1-(4-hydroxyphenyl)tetrazol-5-yl]sulfanylethanone
CID 4814776
4-[1-(4-bromophenyl)tetrazol-5-yl]sulfanylbut-2-ynyl 3-chloro-1-benzothiophene-2-carboxylate
CID 3503575
1-[4-[(2R)-butan-2-yl]phenyl]-2-(1-phenyltetrazol-5-yl)sulfanylethanone
CID 7757146
4-[5-[(4-phenyl-1,3-thiazol-2-yl)sulfanyl]tetrazol-1-yl]benzoic acid
CID 18708609
4-[5-[2-(azepan-1-yl)-2-oxoethyl]sulfanyltetrazol-1-yl]benzoic acid;4-[5-(2-morpholin-4-yl-2-oxoethyl)sulfanyltetrazol-1-yl]benzoic acid;4-[5-(2-oxo-2-piperidin-1-ylethyl)sulfanyltetrazol-1-yl]benzoic acid;4-[5-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanyltetrazol-1-yl]benzoic acid
CID 163516920
4-[5-[3-methyl-4-(methyldiazenyl)-2-oxobutyl]sulfanyltetrazol-1-yl]benzoic acid
CID 146608678

Frequently Asked Questions

What is the IUPAC name of 4-[5-[2-(3-hydroxy-1-benzothiophen-2-yl)-2-oxoethyl]sulfanyltetrazol-1-yl]benzoic acid?
The IUPAC name of 4-[5-[2-(3-hydroxy-1-benzothiophen-2-yl)-2-oxoethyl]sulfanyltetrazol-1-yl]benzoic acid (CID 56733859) is 4-[5-[2-(3-hydroxy-1-benzothiophen-2-yl)-2-oxoethyl]sulfanyltetrazol-1-yl]benzoic acid.
What is the SMILES notation for 4-[5-[2-(3-hydroxy-1-benzothiophen-2-yl)-2-oxoethyl]sulfanyltetrazol-1-yl]benzoic acid?
The canonical SMILES for 4-[5-[2-(3-hydroxy-1-benzothiophen-2-yl)-2-oxoethyl]sulfanyltetrazol-1-yl]benzoic acid is O=C(O)c1ccc(-n2nnnc2SCC(=O)c2sc3ccccc3c2O)cc1.
What is the InChIKey of 4-[5-[2-(3-hydroxy-1-benzothiophen-2-yl)-2-oxoethyl]sulfanyltetrazol-1-yl]benzoic acid?
The InChIKey is XOXYJSPVMKUQAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12N4O4S2/c23-13(16-15(24)12-3-1-2-4-14(12)28-16)9-27-18-19-20-21-22(18)11-7-5-10(6-8-11)17(25)26/h1-8,24H,9H2,(H,25,26).
What are the key properties of 4-[5-[2-(3-hydroxy-1-benzothiophen-2-yl)-2-oxoethyl]sulfanyltetrazol-1-yl]benzoic acid?
4-[5-[2-(3-hydroxy-1-benzothiophen-2-yl)-2-oxoethyl]sulfanyltetrazol-1-yl]benzoic acid has a molecular weight of 412.45 g/mol, XLogP of 3.26, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[2-(3-hydroxy-1-benzothiophen-2-yl)-2-oxoethyl]sulfanyltetrazol-1-yl]benzoic acid is sourced from PubChem (CID 56733859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).