4-methyl-6-(3-phenylpropylsulfanyl)-2-thiophen-2-ylpyrimidine-5-carboxylic acid

C19H18N2O2S2 — CID 16773325

IUPAC4-methyl-6-(3-phenylpropylsulfanyl)-2-thiophen-2-ylpyrimidine-5-carboxylic acid
SMILESCc1nc(-c2cccs2)nc(SCCCc2ccccc2)c1C(=O)O
InChIInChI=1S/C19H18N2O2S2/c1-13-16(19(22)23)18(21-17(20-13)15-10-6-11-24-15)25-12-5-9-14-7-3-2-4-8-14/h2-4,6-8,10-11H,5,9,12H2,1H3,(H,22,23)
InChIKeyRECMHNXAOCISOS-UHFFFAOYSA-N
MW370.50 g/mol
LogP4.94
Rot. Bonds7

About 4-methyl-6-(3-phenylpropylsulfanyl)-2-thiophen-2-ylpyrimidine-5-carboxylic acid

4-methyl-6-(3-phenylpropylsulfanyl)-2-thiophen-2-ylpyrimidine-5-carboxylic acid (PubChem CID 16773325) has the molecular formula C19H18N2O2S2 and a molecular weight of 370.50 g/mol. Its IUPAC name is 4-methyl-6-(3-phenylpropylsulfanyl)-2-thiophen-2-ylpyrimidine-5-carboxylic acid.

Molecular Properties

Compound Name4-methyl-6-(3-phenylpropylsulfanyl)-2-thiophen-2-ylpyrimidine-5-carboxylic acid
PubChem CID16773325
Molecular FormulaC19H18N2O2S2
Molecular Weight370.50 g/mol
Exact Mass370.08
IUPAC Name4-methyl-6-(3-phenylpropylsulfanyl)-2-thiophen-2-ylpyrimidine-5-carboxylic acid
SMILESCc1nc(-c2cccs2)nc(SCCCc2ccccc2)c1C(=O)O
InChIInChI=1S/C19H18N2O2S2/c1-13-16(19(22)23)18(21-17(20-13)15-10-6-11-24-15)25-12-5-9-14-7-3-2-4-8-14/h2-4,6-8,10-11H,5,9,12H2,1H3,(H,22,23)
InChIKeyRECMHNXAOCISOS-UHFFFAOYSA-N
XLogP4.94
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.50
LogP ≤ 54.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4,6-dimethyl-2-thiophen-2-ylpyrimidine-5-carboxylic acid
CID 62744538
2-(4-fluorophenyl)-4-methyl-6-(2-phenylethylsulfanyl)pyrimidine-5-carboxylic acid
CID 16774466
ethyl 4-methyl-6-phenyl-2-thiophen-2-ylpyrimidine-5-carboxylate
CID 132554839
4-benzylsulfanyl-2-(4-fluorophenyl)-6-methylpyrimidine-5-carboxylic acid
CID 16770810
6-methyl-2-oxo-4-(2-thiophen-2-ylethylsulfanyl)-1H-pyrimidine-5-carboxylic acid
CID 63775090
2,4-dimethyl-6-thiophen-2-ylpyrimidine-5-carboxylic acid
CID 82290615
3-methyl-N-(3-phenylpropyl)-5-thiophen-2-yl-1,2-oxazole-4-carboxamide
CID 46096812
4-(3-phenylpropylsulfanyl)benzoic acid
CID 22487003
2-methyl-4-(2-phenylethylsulfanyl)-7-thiophen-2-yl-[1,3]thiazolo[4,5-d]pyridazine
CID 16858323
(3,5-dimethyl-1,2-oxazol-4-yl)methyl 4-methyl-6-methylsulfanyl-2-thiophen-2-ylpyrimidine-5-carboxylate
CID 46543147
N-[(2R)-3-methylbutan-2-yl]-2-(2-thiophen-2-ylquinazolin-4-yl)sulfanylacetamide
CID 7300327
4-methyl-6-methylsulfanyl-N-(3-methyl-1,3-thiazol-2-ylidene)-2-thiophen-2-ylpyrimidine-5-carboxamide
CID 24664087

Frequently Asked Questions

What is the IUPAC name of 4-methyl-6-(3-phenylpropylsulfanyl)-2-thiophen-2-ylpyrimidine-5-carboxylic acid?
The IUPAC name of 4-methyl-6-(3-phenylpropylsulfanyl)-2-thiophen-2-ylpyrimidine-5-carboxylic acid (CID 16773325) is 4-methyl-6-(3-phenylpropylsulfanyl)-2-thiophen-2-ylpyrimidine-5-carboxylic acid.
What is the SMILES notation for 4-methyl-6-(3-phenylpropylsulfanyl)-2-thiophen-2-ylpyrimidine-5-carboxylic acid?
The canonical SMILES for 4-methyl-6-(3-phenylpropylsulfanyl)-2-thiophen-2-ylpyrimidine-5-carboxylic acid is Cc1nc(-c2cccs2)nc(SCCCc2ccccc2)c1C(=O)O.
What is the InChIKey of 4-methyl-6-(3-phenylpropylsulfanyl)-2-thiophen-2-ylpyrimidine-5-carboxylic acid?
The InChIKey is RECMHNXAOCISOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N2O2S2/c1-13-16(19(22)23)18(21-17(20-13)15-10-6-11-24-15)25-12-5-9-14-7-3-2-4-8-14/h2-4,6-8,10-11H,5,9,12H2,1H3,(H,22,23).
What are the key properties of 4-methyl-6-(3-phenylpropylsulfanyl)-2-thiophen-2-ylpyrimidine-5-carboxylic acid?
4-methyl-6-(3-phenylpropylsulfanyl)-2-thiophen-2-ylpyrimidine-5-carboxylic acid has a molecular weight of 370.50 g/mol, XLogP of 4.94, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-6-(3-phenylpropylsulfanyl)-2-thiophen-2-ylpyrimidine-5-carboxylic acid is sourced from PubChem (CID 16773325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).