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

C26H24N2O3S2 — CID 135544144

IUPAC5-[5-[[6-oxo-4-(4-phenylphenyl)-1H-pyrimidin-2-yl]sulfanyl]pentyl]thiophene-2-carboxylic acid
SMILESO=C(O)c1ccc(CCCCCSc2nc(-c3ccc(-c4ccccc4)cc3)cc(=O)[nH]2)s1
InChIInChI=1S/C26H24N2O3S2/c29-24-17-22(20-12-10-19(11-13-20)18-7-3-1-4-8-18)27-26(28-24)32-16-6-2-5-9-21-14-15-23(33-21)25(30)31/h1,3-4,7-8,10-15,17H,2,5-6,9,16H2,(H,30,31)(H,27,28,29)
InChIKeyZIWABMDGEZDREQ-UHFFFAOYSA-N
MW476.62 g/mol
LogP6.37
Rot. Bonds10

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

5-[5-[[6-oxo-4-(4-phenylphenyl)-1H-pyrimidin-2-yl]sulfanyl]pentyl]thiophene-2-carboxylic acid (PubChem CID 135544144) has the molecular formula C26H24N2O3S2 and a molecular weight of 476.62 g/mol. Its IUPAC name is 5-[5-[[6-oxo-4-(4-phenylphenyl)-1H-pyrimidin-2-yl]sulfanyl]pentyl]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name5-[5-[[6-oxo-4-(4-phenylphenyl)-1H-pyrimidin-2-yl]sulfanyl]pentyl]thiophene-2-carboxylic acid
PubChem CID135544144
Molecular FormulaC26H24N2O3S2
Molecular Weight476.62 g/mol
Exact Mass476.12
IUPAC Name5-[5-[[6-oxo-4-(4-phenylphenyl)-1H-pyrimidin-2-yl]sulfanyl]pentyl]thiophene-2-carboxylic acid
SMILESO=C(O)c1ccc(CCCCCSc2nc(-c3ccc(-c4ccccc4)cc3)cc(=O)[nH]2)s1
InChIInChI=1S/C26H24N2O3S2/c29-24-17-22(20-12-10-19(11-13-20)18-7-3-1-4-8-18)27-26(28-24)32-16-6-2-5-9-21-14-15-23(33-21)25(30)31/h1,3-4,7-8,10-15,17H,2,5-6,9,16H2,(H,30,31)(H,27,28,29)
InChIKeyZIWABMDGEZDREQ-UHFFFAOYSA-N
XLogP6.37
TPSA83.05 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.62
LogP ≤ 56.37
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-(4-phenylphenyl)-1H-pyrimidin-2-yl]sulfanyl]pentyl]thiophene-2-carboxylic acid with MolForge

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Launch Full Analysis

Related Compounds

4''-(4-Butyl-6-oxo-1-thiophen-2-ylmethyl-1,6-dihydro-pyrimidin-5-ylmethyl)-biphenyl-2-carboxylic acid
CID 10790071
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
4-{(Z)-[9-oxo-7-(thiophen-2-yl)-5,7-dihydro-6H-benzo[h][1,3]thiazolo[2,3-b]quinazolin-10(9H)-ylidene]methyl}benzoic acid
CID 6511475
3-[(5-cyano-6-methylidene-4-thiophen-2-yl-1H-pyrimidin-2-yl)sulfanylmethyl]benzoic acid
CID 118912954
4-[5-[[3-Methyl-2-(4-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]thiophen-3-yl]benzoic acid
CID 123688351
4-[5-[(3-Methyl-4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene)methyl]thiophen-3-yl]benzoic acid
CID 123747306

Frequently Asked Questions

What is the IUPAC name of 5-[5-[[6-oxo-4-(4-phenylphenyl)-1H-pyrimidin-2-yl]sulfanyl]pentyl]thiophene-2-carboxylic acid?
The IUPAC name of 5-[5-[[6-oxo-4-(4-phenylphenyl)-1H-pyrimidin-2-yl]sulfanyl]pentyl]thiophene-2-carboxylic acid (CID 135544144) is 5-[5-[[6-oxo-4-(4-phenylphenyl)-1H-pyrimidin-2-yl]sulfanyl]pentyl]thiophene-2-carboxylic acid.
What is the SMILES notation for 5-[5-[[6-oxo-4-(4-phenylphenyl)-1H-pyrimidin-2-yl]sulfanyl]pentyl]thiophene-2-carboxylic acid?
The canonical SMILES for 5-[5-[[6-oxo-4-(4-phenylphenyl)-1H-pyrimidin-2-yl]sulfanyl]pentyl]thiophene-2-carboxylic acid is O=C(O)c1ccc(CCCCCSc2nc(-c3ccc(-c4ccccc4)cc3)cc(=O)[nH]2)s1.
What is the InChIKey of 5-[5-[[6-oxo-4-(4-phenylphenyl)-1H-pyrimidin-2-yl]sulfanyl]pentyl]thiophene-2-carboxylic acid?
The InChIKey is ZIWABMDGEZDREQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24N2O3S2/c29-24-17-22(20-12-10-19(11-13-20)18-7-3-1-4-8-18)27-26(28-24)32-16-6-2-5-9-21-14-15-23(33-21)25(30)31/h1,3-4,7-8,10-15,17H,2,5-6,9,16H2,(H,30,31)(H,27,28,29).
What are the key properties of 5-[5-[[6-oxo-4-(4-phenylphenyl)-1H-pyrimidin-2-yl]sulfanyl]pentyl]thiophene-2-carboxylic acid?
5-[5-[[6-oxo-4-(4-phenylphenyl)-1H-pyrimidin-2-yl]sulfanyl]pentyl]thiophene-2-carboxylic acid has a molecular weight of 476.62 g/mol, XLogP of 6.37, 10 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-(4-phenylphenyl)-1H-pyrimidin-2-yl]sulfanyl]pentyl]thiophene-2-carboxylic acid is sourced from PubChem (CID 135544144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).