2-[[5-(5-naphthalen-2-ylthiophen-2-yl)-4H-pyrazol-3-yl]sulfanyl]acetic acid

C19H14N2O2S2 — CID 162162437

IUPAC2-[[5-(5-naphthalen-2-ylthiophen-2-yl)-4H-pyrazol-3-yl]sulfanyl]acetic acid
SMILESO=C(O)CSC1=NN=C(c2ccc(-c3ccc4ccccc4c3)s2)C1
InChIInChI=1S/C19H14N2O2S2/c22-19(23)11-24-18-10-15(20-21-18)17-8-7-16(25-17)14-6-5-12-3-1-2-4-13(12)9-14/h1-9H,10-11H2,(H,22,23)
InChIKeyZMQZHTKMXYNGQZ-UHFFFAOYSA-N
MW366.47 g/mol
LogP4.89
Rot. Bonds4

About 2-[[5-(5-naphthalen-2-ylthiophen-2-yl)-4H-pyrazol-3-yl]sulfanyl]acetic acid

2-[[5-(5-naphthalen-2-ylthiophen-2-yl)-4H-pyrazol-3-yl]sulfanyl]acetic acid (PubChem CID 162162437) has the molecular formula C19H14N2O2S2 and a molecular weight of 366.47 g/mol. Its IUPAC name is 2-[[5-(5-naphthalen-2-ylthiophen-2-yl)-4H-pyrazol-3-yl]sulfanyl]acetic acid.

Molecular Properties

Compound Name2-[[5-(5-naphthalen-2-ylthiophen-2-yl)-4H-pyrazol-3-yl]sulfanyl]acetic acid
PubChem CID162162437
Molecular FormulaC19H14N2O2S2
Molecular Weight366.47 g/mol
Exact Mass366.05
IUPAC Name2-[[5-(5-naphthalen-2-ylthiophen-2-yl)-4H-pyrazol-3-yl]sulfanyl]acetic acid
SMILESO=C(O)CSC1=NN=C(c2ccc(-c3ccc4ccccc4c3)s2)C1
InChIInChI=1S/C19H14N2O2S2/c22-19(23)11-24-18-10-15(20-21-18)17-8-7-16(25-17)14-6-5-12-3-1-2-4-13(12)9-14/h1-9H,10-11H2,(H,22,23)
InChIKeyZMQZHTKMXYNGQZ-UHFFFAOYSA-N
XLogP4.89
TPSA62.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.47
LogP ≤ 54.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-(5-naphthalen-2-ylthiophen-2-yl)-4H-pyrazol-3-yl]sulfanyl]acetic acid?
The IUPAC name of 2-[[5-(5-naphthalen-2-ylthiophen-2-yl)-4H-pyrazol-3-yl]sulfanyl]acetic acid (CID 162162437) is 2-[[5-(5-naphthalen-2-ylthiophen-2-yl)-4H-pyrazol-3-yl]sulfanyl]acetic acid.
What is the SMILES notation for 2-[[5-(5-naphthalen-2-ylthiophen-2-yl)-4H-pyrazol-3-yl]sulfanyl]acetic acid?
The canonical SMILES for 2-[[5-(5-naphthalen-2-ylthiophen-2-yl)-4H-pyrazol-3-yl]sulfanyl]acetic acid is O=C(O)CSC1=NN=C(c2ccc(-c3ccc4ccccc4c3)s2)C1.
What is the InChIKey of 2-[[5-(5-naphthalen-2-ylthiophen-2-yl)-4H-pyrazol-3-yl]sulfanyl]acetic acid?
The InChIKey is ZMQZHTKMXYNGQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14N2O2S2/c22-19(23)11-24-18-10-15(20-21-18)17-8-7-16(25-17)14-6-5-12-3-1-2-4-13(12)9-14/h1-9H,10-11H2,(H,22,23).
What are the key properties of 2-[[5-(5-naphthalen-2-ylthiophen-2-yl)-4H-pyrazol-3-yl]sulfanyl]acetic acid?
2-[[5-(5-naphthalen-2-ylthiophen-2-yl)-4H-pyrazol-3-yl]sulfanyl]acetic acid has a molecular weight of 366.47 g/mol, XLogP of 4.89, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(5-naphthalen-2-ylthiophen-2-yl)-4H-pyrazol-3-yl]sulfanyl]acetic acid is sourced from PubChem (CID 162162437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).