3-[2-(indazol-1-ylmethyl)thiophen-3-yl]prop-2-enoic acid

C15H12N2O2S — CID 76936684

IUPAC3-[2-(indazol-1-ylmethyl)thiophen-3-yl]prop-2-enoic acid
SMILESO=C(O)C=Cc1ccsc1Cn1ncc2ccccc21
InChIInChI=1S/C15H12N2O2S/c18-15(19)6-5-11-7-8-20-14(11)10-17-13-4-2-1-3-12(13)9-16-17/h1-9H,10H2,(H,18,19)
InChIKeyKOXNMTWERKJGDG-UHFFFAOYSA-N
MW284.34 g/mol
LogP3.24
Rot. Bonds4

About 3-[2-(indazol-1-ylmethyl)thiophen-3-yl]prop-2-enoic acid

3-[2-(indazol-1-ylmethyl)thiophen-3-yl]prop-2-enoic acid (PubChem CID 76936684) has the molecular formula C15H12N2O2S and a molecular weight of 284.34 g/mol. Its IUPAC name is 3-[2-(indazol-1-ylmethyl)thiophen-3-yl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[2-(indazol-1-ylmethyl)thiophen-3-yl]prop-2-enoic acid
PubChem CID76936684
Molecular FormulaC15H12N2O2S
Molecular Weight284.34 g/mol
Exact Mass284.06
IUPAC Name3-[2-(indazol-1-ylmethyl)thiophen-3-yl]prop-2-enoic acid
SMILESO=C(O)C=Cc1ccsc1Cn1ncc2ccccc21
InChIInChI=1S/C15H12N2O2S/c18-15(19)6-5-11-7-8-20-14(11)10-17-13-4-2-1-3-12(13)9-16-17/h1-9H,10H2,(H,18,19)
InChIKeyKOXNMTWERKJGDG-UHFFFAOYSA-N
XLogP3.24
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.34
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

3-[2-(pyrazol-1-ylmethyl)thiophen-3-yl]prop-2-enoic acid
CID 76918091
3-[2-[(4-chloropyrazol-1-yl)methyl]thiophen-3-yl]prop-2-enoic acid
CID 76918154
3-[2-[(2-oxo-1-pyridinyl)methyl]thiophen-3-yl]prop-2-enoic acid
CID 76918043
3-[2-[(2,7-dioxoazepan-1-yl)methyl]thiophen-3-yl]prop-2-enoic acid
CID 76917951
3-[2-(hydroxymethyl)thiophen-3-yl]prop-2-enoic acid
CID 76918255
3-[2-[(4-ethyl-3,5-dimethylpyrazol-1-yl)methyl]thiophen-3-yl]prop-2-enoic acid
CID 76918280
3-[2-[(4-methylpiperazin-1-yl)methyl]thiophen-3-yl]prop-2-enoic acid
CID 76918131
(E)-3-[2-[(4-ethoxypyrazol-1-yl)methyl]thiophen-3-yl]prop-2-enoic acid
CID 114274286
3-[2-[(1-methylpyrazol-4-yl)sulfanylmethyl]thiophen-3-yl]prop-2-enoic acid
CID 76918012
3-indazol-1-ylpropanoic acid
CID 805922
3-[2-[(3-pyrrolidin-1-ylpyrrolidin-1-yl)methyl]thiophen-3-yl]prop-2-enoic acid
CID 76986837
(E)-3-[2-[(2-oxo-3-propylimidazol-1-yl)methyl]thiophen-3-yl]prop-2-enoic acid
CID 80583215

Frequently Asked Questions

What is the IUPAC name of 3-[2-(indazol-1-ylmethyl)thiophen-3-yl]prop-2-enoic acid?
The IUPAC name of 3-[2-(indazol-1-ylmethyl)thiophen-3-yl]prop-2-enoic acid (CID 76936684) is 3-[2-(indazol-1-ylmethyl)thiophen-3-yl]prop-2-enoic acid.
What is the SMILES notation for 3-[2-(indazol-1-ylmethyl)thiophen-3-yl]prop-2-enoic acid?
The canonical SMILES for 3-[2-(indazol-1-ylmethyl)thiophen-3-yl]prop-2-enoic acid is O=C(O)C=Cc1ccsc1Cn1ncc2ccccc21.
What is the InChIKey of 3-[2-(indazol-1-ylmethyl)thiophen-3-yl]prop-2-enoic acid?
The InChIKey is KOXNMTWERKJGDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12N2O2S/c18-15(19)6-5-11-7-8-20-14(11)10-17-13-4-2-1-3-12(13)9-16-17/h1-9H,10H2,(H,18,19).
What are the key properties of 3-[2-(indazol-1-ylmethyl)thiophen-3-yl]prop-2-enoic acid?
3-[2-(indazol-1-ylmethyl)thiophen-3-yl]prop-2-enoic acid has a molecular weight of 284.34 g/mol, XLogP of 3.24, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(indazol-1-ylmethyl)thiophen-3-yl]prop-2-enoic acid is sourced from PubChem (CID 76936684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).