4-[5-[[(2R)-1-oxo-3,4-dihydro-2H-naphthalen-2-yl]sulfanyl]tetrazol-1-yl]benzoic acid

C18H14N4O3S — CID 51601928

IUPAC4-[5-[[(2R)-1-oxo-3,4-dihydro-2H-naphthalen-2-yl]sulfanyl]tetrazol-1-yl]benzoic acid
SMILESO=C(O)c1ccc(-n2nnnc2S[C@@H]2CCc3ccccc3C2=O)cc1
InChIInChI=1S/C18H14N4O3S/c23-16-14-4-2-1-3-11(14)7-10-15(16)26-18-19-20-21-22(18)13-8-5-12(6-9-13)17(24)25/h1-6,8-9,15H,7,10H2,(H,24,25)/t15-/m1/s1
InChIKeyJQIKWMYIJCMFGO-OAHLLOKOSA-N
MW366.40 g/mol
LogP2.65
Rot. Bonds4

About 4-[5-[[(2R)-1-oxo-3,4-dihydro-2H-naphthalen-2-yl]sulfanyl]tetrazol-1-yl]benzoic acid

4-[5-[[(2R)-1-oxo-3,4-dihydro-2H-naphthalen-2-yl]sulfanyl]tetrazol-1-yl]benzoic acid (PubChem CID 51601928) has the molecular formula C18H14N4O3S and a molecular weight of 366.40 g/mol. Its IUPAC name is 4-[5-[[(2R)-1-oxo-3,4-dihydro-2H-naphthalen-2-yl]sulfanyl]tetrazol-1-yl]benzoic acid.

Molecular Properties

Compound Name4-[5-[[(2R)-1-oxo-3,4-dihydro-2H-naphthalen-2-yl]sulfanyl]tetrazol-1-yl]benzoic acid
PubChem CID51601928
Molecular FormulaC18H14N4O3S
Molecular Weight366.40 g/mol
Exact Mass366.08
IUPAC Name4-[5-[[(2R)-1-oxo-3,4-dihydro-2H-naphthalen-2-yl]sulfanyl]tetrazol-1-yl]benzoic acid
SMILESO=C(O)c1ccc(-n2nnnc2S[C@@H]2CCc3ccccc3C2=O)cc1
InChIInChI=1S/C18H14N4O3S/c23-16-14-4-2-1-3-11(14)7-10-15(16)26-18-19-20-21-22(18)13-8-5-12(6-9-13)17(24)25/h1-6,8-9,15H,7,10H2,(H,24,25)/t15-/m1/s1
InChIKeyJQIKWMYIJCMFGO-OAHLLOKOSA-N
XLogP2.65
TPSA97.97 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.40
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 4-[5-[[(2R)-1-oxo-3,4-dihydro-2H-naphthalen-2-yl]sulfanyl]tetrazol-1-yl]benzoic acid with MolForge

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Related Compounds

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3-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanyl-1,3,4,5-tetrahydro-1-benzazepin-2-one
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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
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4-[5-(1,3-thiazol-2-ylsulfanyl)tetrazol-1-yl]benzoic acid
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4-[5-[(4-phenyl-1,3-thiazol-2-yl)sulfanyl]tetrazol-1-yl]benzoic acid
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Frequently Asked Questions

What is the IUPAC name of 4-[5-[[(2R)-1-oxo-3,4-dihydro-2H-naphthalen-2-yl]sulfanyl]tetrazol-1-yl]benzoic acid?
The IUPAC name of 4-[5-[[(2R)-1-oxo-3,4-dihydro-2H-naphthalen-2-yl]sulfanyl]tetrazol-1-yl]benzoic acid (CID 51601928) is 4-[5-[[(2R)-1-oxo-3,4-dihydro-2H-naphthalen-2-yl]sulfanyl]tetrazol-1-yl]benzoic acid.
What is the SMILES notation for 4-[5-[[(2R)-1-oxo-3,4-dihydro-2H-naphthalen-2-yl]sulfanyl]tetrazol-1-yl]benzoic acid?
The canonical SMILES for 4-[5-[[(2R)-1-oxo-3,4-dihydro-2H-naphthalen-2-yl]sulfanyl]tetrazol-1-yl]benzoic acid is O=C(O)c1ccc(-n2nnnc2S[C@@H]2CCc3ccccc3C2=O)cc1.
What is the InChIKey of 4-[5-[[(2R)-1-oxo-3,4-dihydro-2H-naphthalen-2-yl]sulfanyl]tetrazol-1-yl]benzoic acid?
The InChIKey is JQIKWMYIJCMFGO-OAHLLOKOSA-N. The full InChI is InChI=1S/C18H14N4O3S/c23-16-14-4-2-1-3-11(14)7-10-15(16)26-18-19-20-21-22(18)13-8-5-12(6-9-13)17(24)25/h1-6,8-9,15H,7,10H2,(H,24,25)/t15-/m1/s1.
What are the key properties of 4-[5-[[(2R)-1-oxo-3,4-dihydro-2H-naphthalen-2-yl]sulfanyl]tetrazol-1-yl]benzoic acid?
4-[5-[[(2R)-1-oxo-3,4-dihydro-2H-naphthalen-2-yl]sulfanyl]tetrazol-1-yl]benzoic acid has a molecular weight of 366.40 g/mol, XLogP of 2.65, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[[(2R)-1-oxo-3,4-dihydro-2H-naphthalen-2-yl]sulfanyl]tetrazol-1-yl]benzoic acid is sourced from PubChem (CID 51601928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).