3-[5-(pyrimidin-2-ylsulfanylmethyl)thiophen-2-yl]prop-2-enoic acid

C12H10N2O2S2 — CID 76918501

IUPAC3-[5-(pyrimidin-2-ylsulfanylmethyl)thiophen-2-yl]prop-2-enoic acid
SMILESO=C(O)C=Cc1ccc(CSc2ncccn2)s1
InChIInChI=1S/C12H10N2O2S2/c15-11(16)5-4-9-2-3-10(18-9)8-17-12-13-6-1-7-14-12/h1-7H,8H2,(H,15,16)
InChIKeyYKWUUDZEQMHPMN-UHFFFAOYSA-N
MW278.36 g/mol
LogP2.93
Rot. Bonds5

About 3-[5-(pyrimidin-2-ylsulfanylmethyl)thiophen-2-yl]prop-2-enoic acid

3-[5-(pyrimidin-2-ylsulfanylmethyl)thiophen-2-yl]prop-2-enoic acid (PubChem CID 76918501) has the molecular formula C12H10N2O2S2 and a molecular weight of 278.36 g/mol. Its IUPAC name is 3-[5-(pyrimidin-2-ylsulfanylmethyl)thiophen-2-yl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[5-(pyrimidin-2-ylsulfanylmethyl)thiophen-2-yl]prop-2-enoic acid
PubChem CID76918501
Molecular FormulaC12H10N2O2S2
Molecular Weight278.36 g/mol
Exact Mass278.02
IUPAC Name3-[5-(pyrimidin-2-ylsulfanylmethyl)thiophen-2-yl]prop-2-enoic acid
SMILESO=C(O)C=Cc1ccc(CSc2ncccn2)s1
InChIInChI=1S/C12H10N2O2S2/c15-11(16)5-4-9-2-3-10(18-9)8-17-12-13-6-1-7-14-12/h1-7H,8H2,(H,15,16)
InChIKeyYKWUUDZEQMHPMN-UHFFFAOYSA-N
XLogP2.93
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.36
LogP ≤ 52.93
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-[5-(pyrimidin-2-ylsulfanylmethyl)thiophen-2-yl]prop-2-enoic acid?
The IUPAC name of 3-[5-(pyrimidin-2-ylsulfanylmethyl)thiophen-2-yl]prop-2-enoic acid (CID 76918501) is 3-[5-(pyrimidin-2-ylsulfanylmethyl)thiophen-2-yl]prop-2-enoic acid.
What is the SMILES notation for 3-[5-(pyrimidin-2-ylsulfanylmethyl)thiophen-2-yl]prop-2-enoic acid?
The canonical SMILES for 3-[5-(pyrimidin-2-ylsulfanylmethyl)thiophen-2-yl]prop-2-enoic acid is O=C(O)C=Cc1ccc(CSc2ncccn2)s1.
What is the InChIKey of 3-[5-(pyrimidin-2-ylsulfanylmethyl)thiophen-2-yl]prop-2-enoic acid?
The InChIKey is YKWUUDZEQMHPMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10N2O2S2/c15-11(16)5-4-9-2-3-10(18-9)8-17-12-13-6-1-7-14-12/h1-7H,8H2,(H,15,16).
What are the key properties of 3-[5-(pyrimidin-2-ylsulfanylmethyl)thiophen-2-yl]prop-2-enoic acid?
3-[5-(pyrimidin-2-ylsulfanylmethyl)thiophen-2-yl]prop-2-enoic acid has a molecular weight of 278.36 g/mol, XLogP of 2.93, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(pyrimidin-2-ylsulfanylmethyl)thiophen-2-yl]prop-2-enoic acid is sourced from PubChem (CID 76918501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).