5-[5-[(6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanyl]pentyl]thiophene-2-carboxylic acid

C20H20N2O3S2 — CID 135544061

IUPAC5-[5-[(6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanyl]pentyl]thiophene-2-carboxylic acid
SMILESO=C(O)c1ccc(CCCCCSc2nc(-c3ccccc3)cc(=O)[nH]2)s1
InChIInChI=1S/C20H20N2O3S2/c23-18-13-16(14-7-3-1-4-8-14)21-20(22-18)26-12-6-2-5-9-15-10-11-17(27-15)19(24)25/h1,3-4,7-8,10-11,13H,2,5-6,9,12H2,(H,24,25)(H,21,22,23)
InChIKeyLMWQEUDCHNCIPY-UHFFFAOYSA-N
MW400.53 g/mol
LogP4.70
Rot. Bonds9

About 5-[5-[(6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanyl]pentyl]thiophene-2-carboxylic acid

5-[5-[(6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanyl]pentyl]thiophene-2-carboxylic acid (PubChem CID 135544061) has the molecular formula C20H20N2O3S2 and a molecular weight of 400.53 g/mol. Its IUPAC name is 5-[5-[(6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanyl]pentyl]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name5-[5-[(6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanyl]pentyl]thiophene-2-carboxylic acid
PubChem CID135544061
Molecular FormulaC20H20N2O3S2
Molecular Weight400.53 g/mol
Exact Mass400.09
IUPAC Name5-[5-[(6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanyl]pentyl]thiophene-2-carboxylic acid
SMILESO=C(O)c1ccc(CCCCCSc2nc(-c3ccccc3)cc(=O)[nH]2)s1
InChIInChI=1S/C20H20N2O3S2/c23-18-13-16(14-7-3-1-4-8-14)21-20(22-18)26-12-6-2-5-9-15-10-11-17(27-15)19(24)25/h1,3-4,7-8,10-11,13H,2,5-6,9,12H2,(H,24,25)(H,21,22,23)
InChIKeyLMWQEUDCHNCIPY-UHFFFAOYSA-N
XLogP4.70
TPSA83.05 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.53
LogP ≤ 54.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 5-[5-[(6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanyl]pentyl]thiophene-2-carboxylic acid with MolForge

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Launch Full Analysis

Related Compounds

3-[[[5-Cyano-1,6-dihydro-6-oxo-4-(2-thienyl)-2-pyrimidinyl]thio]methyl]benzeneacetic acid
CID 137142885
3-[(6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanylmethyl]benzoic acid
CID 136923074
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
2-[4-[[4-butyl-6-oxo-2-(2-thiophen-3-ylethyl)-1H-pyrimidin-5-yl]methyl]phenyl]benzoic acid
CID 135892623
4-fluoro-3-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanylmethyl]-1-benzothiophene-2-carboxylic acid
CID 135893460
3-[(5-cyano-6-methylidene-4-thiophen-2-yl-1H-pyrimidin-2-yl)sulfanylmethyl]benzoic acid
CID 118912954
5-[3-[(6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanyl]propyl]thiophene-2-carboxylic acid
CID 135409560
5-[5-[[5-cyano-6-oxo-4-(5-thiophen-2-ylthiophen-2-yl)-1H-pyrimidin-2-yl]sulfanyl]pentyl]thiophene-2-carboxylic acid
CID 135456053
methyl 5-[5-[[6-oxo-4-(4-phenylphenyl)-1H-pyrimidin-2-yl]sulfanyl]pentyl]thiophene-2-carboxylate
CID 135484042

Frequently Asked Questions

What is the IUPAC name of 5-[5-[(6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanyl]pentyl]thiophene-2-carboxylic acid?
The IUPAC name of 5-[5-[(6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanyl]pentyl]thiophene-2-carboxylic acid (CID 135544061) is 5-[5-[(6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanyl]pentyl]thiophene-2-carboxylic acid.
What is the SMILES notation for 5-[5-[(6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanyl]pentyl]thiophene-2-carboxylic acid?
The canonical SMILES for 5-[5-[(6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanyl]pentyl]thiophene-2-carboxylic acid is O=C(O)c1ccc(CCCCCSc2nc(-c3ccccc3)cc(=O)[nH]2)s1.
What is the InChIKey of 5-[5-[(6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanyl]pentyl]thiophene-2-carboxylic acid?
The InChIKey is LMWQEUDCHNCIPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N2O3S2/c23-18-13-16(14-7-3-1-4-8-14)21-20(22-18)26-12-6-2-5-9-15-10-11-17(27-15)19(24)25/h1,3-4,7-8,10-11,13H,2,5-6,9,12H2,(H,24,25)(H,21,22,23).
What are the key properties of 5-[5-[(6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanyl]pentyl]thiophene-2-carboxylic acid?
5-[5-[(6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanyl]pentyl]thiophene-2-carboxylic acid has a molecular weight of 400.53 g/mol, XLogP of 4.70, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-[(6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanyl]pentyl]thiophene-2-carboxylic acid is sourced from PubChem (CID 135544061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).