5-[3-[(6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanyl]propyl]thiophene-2-carboxylic acid

C18H16N2O3S2 — CID 135409560

IUPAC5-[3-[(6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanyl]propyl]thiophene-2-carboxylic acid
SMILESO=C(O)c1ccc(CCCSc2nc(-c3ccccc3)cc(=O)[nH]2)s1
InChIInChI=1S/C18H16N2O3S2/c21-16-11-14(12-5-2-1-3-6-12)19-18(20-16)24-10-4-7-13-8-9-15(25-13)17(22)23/h1-3,5-6,8-9,11H,4,7,10H2,(H,22,23)(H,19,20,21)
InChIKeyQZEQVRYWRWFXTH-UHFFFAOYSA-N
MW372.47 g/mol
LogP3.92
Rot. Bonds7

About 5-[3-[(6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanyl]propyl]thiophene-2-carboxylic acid

5-[3-[(6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanyl]propyl]thiophene-2-carboxylic acid (PubChem CID 135409560) has the molecular formula C18H16N2O3S2 and a molecular weight of 372.47 g/mol. Its IUPAC name is 5-[3-[(6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanyl]propyl]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name5-[3-[(6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanyl]propyl]thiophene-2-carboxylic acid
PubChem CID135409560
Molecular FormulaC18H16N2O3S2
Molecular Weight372.47 g/mol
Exact Mass372.06
IUPAC Name5-[3-[(6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanyl]propyl]thiophene-2-carboxylic acid
SMILESO=C(O)c1ccc(CCCSc2nc(-c3ccccc3)cc(=O)[nH]2)s1
InChIInChI=1S/C18H16N2O3S2/c21-16-11-14(12-5-2-1-3-6-12)19-18(20-16)24-10-4-7-13-8-9-15(25-13)17(22)23/h1-3,5-6,8-9,11H,4,7,10H2,(H,22,23)(H,19,20,21)
InChIKeyQZEQVRYWRWFXTH-UHFFFAOYSA-N
XLogP3.92
TPSA83.05 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.47
LogP ≤ 53.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 5-[3-[(6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanyl]propyl]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-[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
5-[5-[[6-oxo-4-(5-thiophen-2-ylthiophen-2-yl)-1H-pyrimidin-2-yl]sulfanyl]pentyl]thiophene-2-carboxylic acid
CID 135487715

Frequently Asked Questions

What is the IUPAC name of 5-[3-[(6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanyl]propyl]thiophene-2-carboxylic acid?
The IUPAC name of 5-[3-[(6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanyl]propyl]thiophene-2-carboxylic acid (CID 135409560) is 5-[3-[(6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanyl]propyl]thiophene-2-carboxylic acid.
What is the SMILES notation for 5-[3-[(6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanyl]propyl]thiophene-2-carboxylic acid?
The canonical SMILES for 5-[3-[(6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanyl]propyl]thiophene-2-carboxylic acid is O=C(O)c1ccc(CCCSc2nc(-c3ccccc3)cc(=O)[nH]2)s1.
What is the InChIKey of 5-[3-[(6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanyl]propyl]thiophene-2-carboxylic acid?
The InChIKey is QZEQVRYWRWFXTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N2O3S2/c21-16-11-14(12-5-2-1-3-6-12)19-18(20-16)24-10-4-7-13-8-9-15(25-13)17(22)23/h1-3,5-6,8-9,11H,4,7,10H2,(H,22,23)(H,19,20,21).
What are the key properties of 5-[3-[(6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanyl]propyl]thiophene-2-carboxylic acid?
5-[3-[(6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanyl]propyl]thiophene-2-carboxylic acid has a molecular weight of 372.47 g/mol, XLogP of 3.92, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-[(6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanyl]propyl]thiophene-2-carboxylic acid is sourced from PubChem (CID 135409560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).