3-[2-[(1-methylpyrazol-4-yl)sulfanylmethyl]thiophen-3-yl]prop-2-enoic acid

C12H12N2O2S2 — CID 76918012

IUPAC3-[2-[(1-methylpyrazol-4-yl)sulfanylmethyl]thiophen-3-yl]prop-2-enoic acid
SMILESCn1cc(SCc2sccc2C=CC(=O)O)cn1
InChIInChI=1S/C12H12N2O2S2/c1-14-7-10(6-13-14)18-8-11-9(4-5-17-11)2-3-12(15)16/h2-7H,8H2,1H3,(H,15,16)
InChIKeyAFJHIVJWWOABAI-UHFFFAOYSA-N
MW280.37 g/mol
LogP2.87
Rot. Bonds5

About 3-[2-[(1-methylpyrazol-4-yl)sulfanylmethyl]thiophen-3-yl]prop-2-enoic acid

3-[2-[(1-methylpyrazol-4-yl)sulfanylmethyl]thiophen-3-yl]prop-2-enoic acid (PubChem CID 76918012) has the molecular formula C12H12N2O2S2 and a molecular weight of 280.37 g/mol. Its IUPAC name is 3-[2-[(1-methylpyrazol-4-yl)sulfanylmethyl]thiophen-3-yl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[2-[(1-methylpyrazol-4-yl)sulfanylmethyl]thiophen-3-yl]prop-2-enoic acid
PubChem CID76918012
Molecular FormulaC12H12N2O2S2
Molecular Weight280.37 g/mol
Exact Mass280.03
IUPAC Name3-[2-[(1-methylpyrazol-4-yl)sulfanylmethyl]thiophen-3-yl]prop-2-enoic acid
SMILESCn1cc(SCc2sccc2C=CC(=O)O)cn1
InChIInChI=1S/C12H12N2O2S2/c1-14-7-10(6-13-14)18-8-11-9(4-5-17-11)2-3-12(15)16/h2-7H,8H2,1H3,(H,15,16)
InChIKeyAFJHIVJWWOABAI-UHFFFAOYSA-N
XLogP2.87
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.37
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[(1-methylpyrazol-4-yl)sulfanylmethyl]thiophen-3-yl]prop-2-enoic acid?
The IUPAC name of 3-[2-[(1-methylpyrazol-4-yl)sulfanylmethyl]thiophen-3-yl]prop-2-enoic acid (CID 76918012) is 3-[2-[(1-methylpyrazol-4-yl)sulfanylmethyl]thiophen-3-yl]prop-2-enoic acid.
What is the SMILES notation for 3-[2-[(1-methylpyrazol-4-yl)sulfanylmethyl]thiophen-3-yl]prop-2-enoic acid?
The canonical SMILES for 3-[2-[(1-methylpyrazol-4-yl)sulfanylmethyl]thiophen-3-yl]prop-2-enoic acid is Cn1cc(SCc2sccc2C=CC(=O)O)cn1.
What is the InChIKey of 3-[2-[(1-methylpyrazol-4-yl)sulfanylmethyl]thiophen-3-yl]prop-2-enoic acid?
The InChIKey is AFJHIVJWWOABAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O2S2/c1-14-7-10(6-13-14)18-8-11-9(4-5-17-11)2-3-12(15)16/h2-7H,8H2,1H3,(H,15,16).
What are the key properties of 3-[2-[(1-methylpyrazol-4-yl)sulfanylmethyl]thiophen-3-yl]prop-2-enoic acid?
3-[2-[(1-methylpyrazol-4-yl)sulfanylmethyl]thiophen-3-yl]prop-2-enoic acid has a molecular weight of 280.37 g/mol, XLogP of 2.87, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(1-methylpyrazol-4-yl)sulfanylmethyl]thiophen-3-yl]prop-2-enoic acid is sourced from PubChem (CID 76918012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).