3-[(5-cyano-6-methylidene-4-thiophen-2-yl-1H-pyrimidin-2-yl)sulfanylmethyl]benzoic acid

C18H13N3O2S2 — CID 118912954

IUPAC3-[(5-cyano-6-methylidene-4-thiophen-2-yl-1H-pyrimidin-2-yl)sulfanylmethyl]benzoic acid
SMILESC=C1NC(SCc2cccc(C(=O)O)c2)=NC(c2cccs2)=C1C#N
InChIInChI=1S/C18H13N3O2S2/c1-11-14(9-19)16(15-6-3-7-24-15)21-18(20-11)25-10-12-4-2-5-13(8-12)17(22)23/h2-8H,1,10H2,(H,20,21)(H,22,23)
InChIKeyUFUFMOOAQGRYJF-UHFFFAOYSA-N
MW367.46 g/mol
LogP4.09
Rot. Bonds4

About 3-[(5-cyano-6-methylidene-4-thiophen-2-yl-1H-pyrimidin-2-yl)sulfanylmethyl]benzoic acid

3-[(5-cyano-6-methylidene-4-thiophen-2-yl-1H-pyrimidin-2-yl)sulfanylmethyl]benzoic acid (PubChem CID 118912954) has the molecular formula C18H13N3O2S2 and a molecular weight of 367.46 g/mol. Its IUPAC name is 3-[(5-cyano-6-methylidene-4-thiophen-2-yl-1H-pyrimidin-2-yl)sulfanylmethyl]benzoic acid.

Molecular Properties

Compound Name3-[(5-cyano-6-methylidene-4-thiophen-2-yl-1H-pyrimidin-2-yl)sulfanylmethyl]benzoic acid
PubChem CID118912954
Molecular FormulaC18H13N3O2S2
Molecular Weight367.46 g/mol
Exact Mass367.04
IUPAC Name3-[(5-cyano-6-methylidene-4-thiophen-2-yl-1H-pyrimidin-2-yl)sulfanylmethyl]benzoic acid
SMILESC=C1NC(SCc2cccc(C(=O)O)c2)=NC(c2cccs2)=C1C#N
InChIInChI=1S/C18H13N3O2S2/c1-11-14(9-19)16(15-6-3-7-24-15)21-18(20-11)25-10-12-4-2-5-13(8-12)17(22)23/h2-8H,1,10H2,(H,20,21)(H,22,23)
InChIKeyUFUFMOOAQGRYJF-UHFFFAOYSA-N
XLogP4.09
TPSA85.48 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.46
LogP ≤ 54.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 3-[(5-cyano-6-methylidene-4-thiophen-2-yl-1H-pyrimidin-2-yl)sulfanylmethyl]benzoic acid with MolForge

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Related Compounds

3-[[[5-Cyano-1,6-dihydro-6-oxo-4-(2-thienyl)-2-pyrimidinyl]thio]methyl]benzeneacetic acid
CID 137142885
3-[(5-cyano-4-oxo-6-phenyl-1H-pyrimidin-2-yl)sulfanylmethyl]benzoic Acid
CID 135781005
3-[(5-cyano-6-oxo-4-thiophen-2-yl-1H-pyrimidin-2-yl)sulfanylmethyl]benzoic acid
CID 137142908
3-[(6-oxo-4-thiophen-2-yl-1H-pyrimidin-2-yl)sulfanylmethyl]benzoic acid
CID 136923075
3-[(5-bromo-6-oxo-4-thiophen-2-yl-1H-pyrimidin-2-yl)sulfanylmethyl]benzoic acid
CID 137142881
3-[(5-cyano-6-oxo-4-thiophen-3-yl-1H-pyrimidin-2-yl)sulfanylmethyl]benzoic acid
CID 137142910
3-[(5-cyano-4-cyclohexyl-6-methylidene-1H-pyrimidin-2-yl)sulfanylmethyl]benzoic acid
CID 118912955
3-[5-(5-cyano-4-oxo-2-sulfanylidene-1H-pyrimidin-6-yl)thiophen-2-yl]benzoic acid
CID 134433775
5-[3-(5-cyano-4-oxo-2-sulfanylidene-1H-pyrimidin-6-yl)phenyl]thiophene-2-carboxylic acid
CID 134433819
3-[(3-cyano-6-oxo-4-thiophen-2-yl-1H-pyridin-2-yl)sulfanylmethyl]benzoic acid
CID 135187836
3-[(3-cyano-6-oxo-4-thiophen-3-yl-1H-pyridin-2-yl)sulfanylmethyl]benzoic acid
CID 135188028
5-[3-[(6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanyl]propyl]thiophene-2-carboxylic acid
CID 135409560

Frequently Asked Questions

What is the IUPAC name of 3-[(5-cyano-6-methylidene-4-thiophen-2-yl-1H-pyrimidin-2-yl)sulfanylmethyl]benzoic acid?
The IUPAC name of 3-[(5-cyano-6-methylidene-4-thiophen-2-yl-1H-pyrimidin-2-yl)sulfanylmethyl]benzoic acid (CID 118912954) is 3-[(5-cyano-6-methylidene-4-thiophen-2-yl-1H-pyrimidin-2-yl)sulfanylmethyl]benzoic acid.
What is the SMILES notation for 3-[(5-cyano-6-methylidene-4-thiophen-2-yl-1H-pyrimidin-2-yl)sulfanylmethyl]benzoic acid?
The canonical SMILES for 3-[(5-cyano-6-methylidene-4-thiophen-2-yl-1H-pyrimidin-2-yl)sulfanylmethyl]benzoic acid is C=C1NC(SCc2cccc(C(=O)O)c2)=NC(c2cccs2)=C1C#N.
What is the InChIKey of 3-[(5-cyano-6-methylidene-4-thiophen-2-yl-1H-pyrimidin-2-yl)sulfanylmethyl]benzoic acid?
The InChIKey is UFUFMOOAQGRYJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13N3O2S2/c1-11-14(9-19)16(15-6-3-7-24-15)21-18(20-11)25-10-12-4-2-5-13(8-12)17(22)23/h2-8H,1,10H2,(H,20,21)(H,22,23).
What are the key properties of 3-[(5-cyano-6-methylidene-4-thiophen-2-yl-1H-pyrimidin-2-yl)sulfanylmethyl]benzoic acid?
3-[(5-cyano-6-methylidene-4-thiophen-2-yl-1H-pyrimidin-2-yl)sulfanylmethyl]benzoic acid has a molecular weight of 367.46 g/mol, XLogP of 4.09, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-cyano-6-methylidene-4-thiophen-2-yl-1H-pyrimidin-2-yl)sulfanylmethyl]benzoic acid is sourced from PubChem (CID 118912954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).