2-[(5-ethoxycarbonyl-6-methyl-4-phenyl-1,4-dihydropyrimidin-2-yl)sulfanyl]acetic acid

C16H18N2O4S — CID 657851

IUPAC2-[(5-ethoxycarbonyl-6-methyl-4-phenyl-1,4-dihydropyrimidin-2-yl)sulfanyl]acetic acid
SMILESCCOC(=O)C1=C(C)NC(SCC(=O)O)=NC1c1ccccc1
InChIInChI=1S/C16H18N2O4S/c1-3-22-15(21)13-10(2)17-16(23-9-12(19)20)18-14(13)11-7-5-4-6-8-11/h4-8,14H,3,9H2,1-2H3,(H,17,18)(H,19,20)
InChIKeyPIXSYPRIZYBGET-UHFFFAOYSA-N
MW334.40 g/mol
LogP2.34
Rot. Bonds5

About 2-[(5-ethoxycarbonyl-6-methyl-4-phenyl-1,4-dihydropyrimidin-2-yl)sulfanyl]acetic acid

2-[(5-ethoxycarbonyl-6-methyl-4-phenyl-1,4-dihydropyrimidin-2-yl)sulfanyl]acetic acid (PubChem CID 657851) has the molecular formula C16H18N2O4S and a molecular weight of 334.40 g/mol. Its IUPAC name is 2-[(5-ethoxycarbonyl-6-methyl-4-phenyl-1,4-dihydropyrimidin-2-yl)sulfanyl]acetic acid.

Molecular Properties

Compound Name2-[(5-ethoxycarbonyl-6-methyl-4-phenyl-1,4-dihydropyrimidin-2-yl)sulfanyl]acetic acid
PubChem CID657851
Molecular FormulaC16H18N2O4S
Molecular Weight334.40 g/mol
Exact Mass334.10
IUPAC Name2-[(5-ethoxycarbonyl-6-methyl-4-phenyl-1,4-dihydropyrimidin-2-yl)sulfanyl]acetic acid
SMILESCCOC(=O)C1=C(C)NC(SCC(=O)O)=NC1c1ccccc1
InChIInChI=1S/C16H18N2O4S/c1-3-22-15(21)13-10(2)17-16(23-9-12(19)20)18-14(13)11-7-5-4-6-8-11/h4-8,14H,3,9H2,1-2H3,(H,17,18)(H,19,20)
InChIKeyPIXSYPRIZYBGET-UHFFFAOYSA-N
XLogP2.34
TPSA87.99 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.40
LogP ≤ 52.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-[(5-ethoxycarbonyl-6-methyl-4-phenyl-1,4-dihydropyrimidin-2-yl)sulfanyl]acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[(5-ethoxycarbonyl-6-methyl-4-phenyl-1,4-dihydropyrimidin-2-yl)sulfanyl]acetic acid?
The IUPAC name of 2-[(5-ethoxycarbonyl-6-methyl-4-phenyl-1,4-dihydropyrimidin-2-yl)sulfanyl]acetic acid (CID 657851) is 2-[(5-ethoxycarbonyl-6-methyl-4-phenyl-1,4-dihydropyrimidin-2-yl)sulfanyl]acetic acid.
What is the SMILES notation for 2-[(5-ethoxycarbonyl-6-methyl-4-phenyl-1,4-dihydropyrimidin-2-yl)sulfanyl]acetic acid?
The canonical SMILES for 2-[(5-ethoxycarbonyl-6-methyl-4-phenyl-1,4-dihydropyrimidin-2-yl)sulfanyl]acetic acid is CCOC(=O)C1=C(C)NC(SCC(=O)O)=NC1c1ccccc1.
What is the InChIKey of 2-[(5-ethoxycarbonyl-6-methyl-4-phenyl-1,4-dihydropyrimidin-2-yl)sulfanyl]acetic acid?
The InChIKey is PIXSYPRIZYBGET-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O4S/c1-3-22-15(21)13-10(2)17-16(23-9-12(19)20)18-14(13)11-7-5-4-6-8-11/h4-8,14H,3,9H2,1-2H3,(H,17,18)(H,19,20).
What are the key properties of 2-[(5-ethoxycarbonyl-6-methyl-4-phenyl-1,4-dihydropyrimidin-2-yl)sulfanyl]acetic acid?
2-[(5-ethoxycarbonyl-6-methyl-4-phenyl-1,4-dihydropyrimidin-2-yl)sulfanyl]acetic acid has a molecular weight of 334.40 g/mol, XLogP of 2.34, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-ethoxycarbonyl-6-methyl-4-phenyl-1,4-dihydropyrimidin-2-yl)sulfanyl]acetic acid is sourced from PubChem (CID 657851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).