4-(5-iodopyrimidin-2-yl)sulfanylthiophene-2-carboxylic acid

C9H5IN2O2S2 — CID 116648319

IUPAC4-(5-iodopyrimidin-2-yl)sulfanylthiophene-2-carboxylic acid
SMILESO=C(O)c1cc(Sc2ncc(I)cn2)cs1
InChIInChI=1S/C9H5IN2O2S2/c10-5-2-11-9(12-3-5)16-6-1-7(8(13)14)15-4-6/h1-4H,(H,13,14)
InChIKeyWFHPZIQNCYZOPD-UHFFFAOYSA-N
MW364.19 g/mol
LogP2.99
Rot. Bonds3

About 4-(5-iodopyrimidin-2-yl)sulfanylthiophene-2-carboxylic acid

4-(5-iodopyrimidin-2-yl)sulfanylthiophene-2-carboxylic acid (PubChem CID 116648319) has the molecular formula C9H5IN2O2S2 and a molecular weight of 364.19 g/mol. Its IUPAC name is 4-(5-iodopyrimidin-2-yl)sulfanylthiophene-2-carboxylic acid.

Molecular Properties

Compound Name4-(5-iodopyrimidin-2-yl)sulfanylthiophene-2-carboxylic acid
PubChem CID116648319
Molecular FormulaC9H5IN2O2S2
Molecular Weight364.19 g/mol
Exact Mass363.88
IUPAC Name4-(5-iodopyrimidin-2-yl)sulfanylthiophene-2-carboxylic acid
SMILESO=C(O)c1cc(Sc2ncc(I)cn2)cs1
InChIInChI=1S/C9H5IN2O2S2/c10-5-2-11-9(12-3-5)16-6-1-7(8(13)14)15-4-6/h1-4H,(H,13,14)
InChIKeyWFHPZIQNCYZOPD-UHFFFAOYSA-N
XLogP2.99
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.19
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-[(4,6-dimethoxy-1,3,5-triazin-2-yl)sulfanyl]thiophene-2-carboxylic acid
CID 79140540
4-(5-iodopyrimidin-2-yl)oxythiophene-2-carboxylic acid
CID 116649335
4-[(5-chloro-3-fluoro-2-pyridinyl)sulfanyl]thiophene-2-carboxylic acid
CID 79728634
4-(6-ethylpyrimidin-4-yl)sulfanylthiophene-2-carboxylic acid
CID 79140164
4-(6-chloropyrazin-2-yl)sulfanylthiophene-2-carboxylic acid
CID 114335555
4-(6-methylpyridazin-3-yl)sulfanylthiophene-2-carboxylic acid
CID 79140538
4-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]sulfanyl]thiophene-2-carboxylic acid
CID 114449574
4-bromo-2-(5-iodopyrimidin-2-yl)sulfanylbenzoic acid
CID 116648322
4-[(4,5-dimethyl-1,3-thiazol-2-yl)sulfanyl]thiophene-2-carboxylic acid
CID 79139184
4-(2-bromoprop-2-enylsulfanyl)thiophene-2-carboxylic acid
CID 79149518
4-cyclohexylsulfanylthiophene-2-carboxylic acid
CID 79149674
4-[(5-methyl-3-nitro-2-pyridinyl)sulfanyl]thiophene-2-carboxylic acid
CID 79140344

Frequently Asked Questions

What is the IUPAC name of 4-(5-iodopyrimidin-2-yl)sulfanylthiophene-2-carboxylic acid?
The IUPAC name of 4-(5-iodopyrimidin-2-yl)sulfanylthiophene-2-carboxylic acid (CID 116648319) is 4-(5-iodopyrimidin-2-yl)sulfanylthiophene-2-carboxylic acid.
What is the SMILES notation for 4-(5-iodopyrimidin-2-yl)sulfanylthiophene-2-carboxylic acid?
The canonical SMILES for 4-(5-iodopyrimidin-2-yl)sulfanylthiophene-2-carboxylic acid is O=C(O)c1cc(Sc2ncc(I)cn2)cs1.
What is the InChIKey of 4-(5-iodopyrimidin-2-yl)sulfanylthiophene-2-carboxylic acid?
The InChIKey is WFHPZIQNCYZOPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5IN2O2S2/c10-5-2-11-9(12-3-5)16-6-1-7(8(13)14)15-4-6/h1-4H,(H,13,14).
What are the key properties of 4-(5-iodopyrimidin-2-yl)sulfanylthiophene-2-carboxylic acid?
4-(5-iodopyrimidin-2-yl)sulfanylthiophene-2-carboxylic acid has a molecular weight of 364.19 g/mol, XLogP of 2.99, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-iodopyrimidin-2-yl)sulfanylthiophene-2-carboxylic acid is sourced from PubChem (CID 116648319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).