3-[5-(pyrimidin-4-ylsulfanylmethyl)thiophen-3-yl]prop-2-yn-1-ol

C12H10N2OS2 — CID 63696238

IUPAC3-[5-(pyrimidin-4-ylsulfanylmethyl)thiophen-3-yl]prop-2-yn-1-ol
SMILESOCC#Cc1csc(CSc2ccncn2)c1
InChIInChI=1S/C12H10N2OS2/c15-5-1-2-10-6-11(16-7-10)8-17-12-3-4-13-9-14-12/h3-4,6-7,9,15H,5,8H2
InChIKeyVINAWXAGJRHYEP-UHFFFAOYSA-N
MW262.36 g/mol
LogP2.17
Rot. Bonds3

About 3-[5-(pyrimidin-4-ylsulfanylmethyl)thiophen-3-yl]prop-2-yn-1-ol

3-[5-(pyrimidin-4-ylsulfanylmethyl)thiophen-3-yl]prop-2-yn-1-ol (PubChem CID 63696238) has the molecular formula C12H10N2OS2 and a molecular weight of 262.36 g/mol. Its IUPAC name is 3-[5-(pyrimidin-4-ylsulfanylmethyl)thiophen-3-yl]prop-2-yn-1-ol.

Molecular Properties

Compound Name3-[5-(pyrimidin-4-ylsulfanylmethyl)thiophen-3-yl]prop-2-yn-1-ol
PubChem CID63696238
Molecular FormulaC12H10N2OS2
Molecular Weight262.36 g/mol
Exact Mass262.02
IUPAC Name3-[5-(pyrimidin-4-ylsulfanylmethyl)thiophen-3-yl]prop-2-yn-1-ol
SMILESOCC#Cc1csc(CSc2ccncn2)c1
InChIInChI=1S/C12H10N2OS2/c15-5-1-2-10-6-11(16-7-10)8-17-12-3-4-13-9-14-12/h3-4,6-7,9,15H,5,8H2
InChIKeyVINAWXAGJRHYEP-UHFFFAOYSA-N
XLogP2.17
TPSA46.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.36
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[5-(pyrimidin-4-ylsulfanylmethyl)thiophen-3-yl]prop-2-yn-1-ol?
The IUPAC name of 3-[5-(pyrimidin-4-ylsulfanylmethyl)thiophen-3-yl]prop-2-yn-1-ol (CID 63696238) is 3-[5-(pyrimidin-4-ylsulfanylmethyl)thiophen-3-yl]prop-2-yn-1-ol.
What is the SMILES notation for 3-[5-(pyrimidin-4-ylsulfanylmethyl)thiophen-3-yl]prop-2-yn-1-ol?
The canonical SMILES for 3-[5-(pyrimidin-4-ylsulfanylmethyl)thiophen-3-yl]prop-2-yn-1-ol is OCC#Cc1csc(CSc2ccncn2)c1.
What is the InChIKey of 3-[5-(pyrimidin-4-ylsulfanylmethyl)thiophen-3-yl]prop-2-yn-1-ol?
The InChIKey is VINAWXAGJRHYEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10N2OS2/c15-5-1-2-10-6-11(16-7-10)8-17-12-3-4-13-9-14-12/h3-4,6-7,9,15H,5,8H2.
What are the key properties of 3-[5-(pyrimidin-4-ylsulfanylmethyl)thiophen-3-yl]prop-2-yn-1-ol?
3-[5-(pyrimidin-4-ylsulfanylmethyl)thiophen-3-yl]prop-2-yn-1-ol has a molecular weight of 262.36 g/mol, XLogP of 2.17, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(pyrimidin-4-ylsulfanylmethyl)thiophen-3-yl]prop-2-yn-1-ol is sourced from PubChem (CID 63696238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).