4-(5-methoxycarbonyl-4-methyl-2-oxo-6-thiophen-2-yl-1,6-dihydropyrimidin-3-yl)butanoic acid

C15H18N2O5S — CID 5461573

IUPAC4-(5-methoxycarbonyl-4-methyl-2-oxo-6-thiophen-2-yl-1,6-dihydropyrimidin-3-yl)butanoic acid
SMILESCOC(=O)C1=C(C)N(CCCC(=O)O)C(=O)NC1c1cccs1
InChIInChI=1S/C15H18N2O5S/c1-9-12(14(20)22-2)13(10-5-4-8-23-10)16-15(21)17(9)7-3-6-11(18)19/h4-5,8,13H,3,6-7H2,1-2H3,(H,16,21)(H,18,19)
InChIKeyAFGQSDLHBNSGKG-UHFFFAOYSA-N
MW338.39 g/mol
LogP2.13
Rot. Bonds6

About 4-(5-methoxycarbonyl-4-methyl-2-oxo-6-thiophen-2-yl-1,6-dihydropyrimidin-3-yl)butanoic acid

4-(5-methoxycarbonyl-4-methyl-2-oxo-6-thiophen-2-yl-1,6-dihydropyrimidin-3-yl)butanoic acid (PubChem CID 5461573) has the molecular formula C15H18N2O5S and a molecular weight of 338.39 g/mol. Its IUPAC name is 4-(5-methoxycarbonyl-4-methyl-2-oxo-6-thiophen-2-yl-1,6-dihydropyrimidin-3-yl)butanoic acid.

Molecular Properties

Compound Name4-(5-methoxycarbonyl-4-methyl-2-oxo-6-thiophen-2-yl-1,6-dihydropyrimidin-3-yl)butanoic acid
PubChem CID5461573
Molecular FormulaC15H18N2O5S
Molecular Weight338.39 g/mol
Exact Mass338.09
IUPAC Name4-(5-methoxycarbonyl-4-methyl-2-oxo-6-thiophen-2-yl-1,6-dihydropyrimidin-3-yl)butanoic acid
SMILESCOC(=O)C1=C(C)N(CCCC(=O)O)C(=O)NC1c1cccs1
InChIInChI=1S/C15H18N2O5S/c1-9-12(14(20)22-2)13(10-5-4-8-23-10)16-15(21)17(9)7-3-6-11(18)19/h4-5,8,13H,3,6-7H2,1-2H3,(H,16,21)(H,18,19)
InChIKeyAFGQSDLHBNSGKG-UHFFFAOYSA-N
XLogP2.13
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.39
LogP ≤ 52.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 4-(5-methoxycarbonyl-4-methyl-2-oxo-6-thiophen-2-yl-1,6-dihydropyrimidin-3-yl)butanoic acid with MolForge

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Launch Full Analysis

Related Compounds

Isopropyl 6-methyl-2-oxo-4-(2-thienyl)-1,2,3,4-tetrahydro-5-pyrimidinecarboxylate
CID 616931
Ethyl 4-methyl-2-sulfanyl-6-(thiophen-2-yl)-1,6-dihydropyrimidine-5-carboxylate
CID 2732424
5-Pyrimidinecarboxylic acid, 1,2,3,4-tetrahydro-6-methyl-2-oxo-4-(2-thienyl)-, ethyl ester
CID 332931
Ethyl 2-oxo-6-phenyl-4-(3-thienyl)-1,2,3,4-tetrahydro-5-pyrimidinecarboxylate
CID 2907111
2-Methylpropyl 6-methyl-4-(thiophen-2-yl)-2-thioxo-1,2,3,4-tetrahydropyrimidine-5-carboxylate
CID 4123186
Propyl 4-(5-bromothiophen-2-yl)-6-methyl-2-oxo-1,2,3,4-tetrahydropyrimidine-5-carboxylate
CID 3258850
Isopropyl 4-(5-bromo-2-thienyl)-1,6-dimethyl-2-oxo-1,2,3,4-tetrahydro-5-pyrimidinecarboxylate
CID 2882897
ethyl 6-methyl-4-(5-methylthiophen-2-yl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 2976275
methyl (6R)-3-ethyl-4-methyl-2-sulfanylidene-6-thiophen-2-yl-1,6-dihydropyrimidine-5-carboxylate
CID 24789259
(4R)-1-ethyl-2-(2-methoxyethylamino)-6-methyl-4-thiophen-2-yl-4H-pyrimidine-5-carboxylic acid methyl ester
CID 135693567
methyl (6R)-3-ethyl-4-methyl-6-thiophen-2-yl-2-(2-thiophen-2-ylethylimino)-1,6-dihydropyrimidine-5-carboxylate
CID 135693574
2-Methoxyethyl 6-methyl-4-(thiophen-2-yl)-2-thioxo-1,2,3,4-tetrahydropyrimidine-5-carboxylate
CID 2873908

Frequently Asked Questions

What is the IUPAC name of 4-(5-methoxycarbonyl-4-methyl-2-oxo-6-thiophen-2-yl-1,6-dihydropyrimidin-3-yl)butanoic acid?
The IUPAC name of 4-(5-methoxycarbonyl-4-methyl-2-oxo-6-thiophen-2-yl-1,6-dihydropyrimidin-3-yl)butanoic acid (CID 5461573) is 4-(5-methoxycarbonyl-4-methyl-2-oxo-6-thiophen-2-yl-1,6-dihydropyrimidin-3-yl)butanoic acid.
What is the SMILES notation for 4-(5-methoxycarbonyl-4-methyl-2-oxo-6-thiophen-2-yl-1,6-dihydropyrimidin-3-yl)butanoic acid?
The canonical SMILES for 4-(5-methoxycarbonyl-4-methyl-2-oxo-6-thiophen-2-yl-1,6-dihydropyrimidin-3-yl)butanoic acid is COC(=O)C1=C(C)N(CCCC(=O)O)C(=O)NC1c1cccs1.
What is the InChIKey of 4-(5-methoxycarbonyl-4-methyl-2-oxo-6-thiophen-2-yl-1,6-dihydropyrimidin-3-yl)butanoic acid?
The InChIKey is AFGQSDLHBNSGKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2O5S/c1-9-12(14(20)22-2)13(10-5-4-8-23-10)16-15(21)17(9)7-3-6-11(18)19/h4-5,8,13H,3,6-7H2,1-2H3,(H,16,21)(H,18,19).
What are the key properties of 4-(5-methoxycarbonyl-4-methyl-2-oxo-6-thiophen-2-yl-1,6-dihydropyrimidin-3-yl)butanoic acid?
4-(5-methoxycarbonyl-4-methyl-2-oxo-6-thiophen-2-yl-1,6-dihydropyrimidin-3-yl)butanoic acid has a molecular weight of 338.39 g/mol, XLogP of 2.13, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-methoxycarbonyl-4-methyl-2-oxo-6-thiophen-2-yl-1,6-dihydropyrimidin-3-yl)butanoic acid is sourced from PubChem (CID 5461573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).