ethyl (4S)-6-[(2-cyanophenoxy)methyl]-2-oxo-4-thiophen-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate

C19H17N3O4S — CID 25327775

IUPACethyl (4S)-6-[(2-cyanophenoxy)methyl]-2-oxo-4-thiophen-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(COc2ccccc2C#N)NC(=O)N[C@@H]1c1cccs1
InChIInChI=1S/C19H17N3O4S/c1-2-25-18(23)16-13(11-26-14-7-4-3-6-12(14)10-20)21-19(24)22-17(16)15-8-5-9-27-15/h3-9,17H,2,11H2,1H3,(H2,21,22,24)/t17-/m1/s1
InChIKeyLQJPZWROUGSEIE-QGZVFWFLSA-N
MW383.43 g/mol
LogP2.87
Rot. Bonds6

About ethyl (4S)-6-[(2-cyanophenoxy)methyl]-2-oxo-4-thiophen-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate

ethyl (4S)-6-[(2-cyanophenoxy)methyl]-2-oxo-4-thiophen-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 25327775) has the molecular formula C19H17N3O4S and a molecular weight of 383.43 g/mol. Its IUPAC name is ethyl (4S)-6-[(2-cyanophenoxy)methyl]-2-oxo-4-thiophen-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl (4S)-6-[(2-cyanophenoxy)methyl]-2-oxo-4-thiophen-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate
PubChem CID25327775
Molecular FormulaC19H17N3O4S
Molecular Weight383.43 g/mol
Exact Mass383.09
IUPAC Nameethyl (4S)-6-[(2-cyanophenoxy)methyl]-2-oxo-4-thiophen-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(COc2ccccc2C#N)NC(=O)N[C@@H]1c1cccs1
InChIInChI=1S/C19H17N3O4S/c1-2-25-18(23)16-13(11-26-14-7-4-3-6-12(14)10-20)21-19(24)22-17(16)15-8-5-9-27-15/h3-9,17H,2,11H2,1H3,(H2,21,22,24)/t17-/m1/s1
InChIKeyLQJPZWROUGSEIE-QGZVFWFLSA-N
XLogP2.87
TPSA100.45 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.43
LogP ≤ 52.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze ethyl (4S)-6-[(2-cyanophenoxy)methyl]-2-oxo-4-thiophen-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate with MolForge

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Related Compounds

ethyl 6-[(2-benzoylbenzoyl)oxymethyl]-2-oxo-4-thiophen-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 42987552
ethyl (4S)-2-oxo-6-(pyridine-2-carbonyloxymethyl)-4-thiophen-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 25315345
ethyl (4R)-6-[(4-fluorophenyl)sulfanylmethyl]-2-oxo-4-thiophen-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 11920285
ethyl 2-oxo-6-(pyridin-2-ylsulfanylmethyl)-4-thiophen-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 42887358
ethyl (4R)-2-oxo-6-(pyrrolidin-1-ylmethyl)-4-thiophen-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 29047245
ethyl (4S)-6-[[(2R)-2-(1,3-dioxoisoindol-2-yl)propanoyl]oxymethyl]-2-oxo-4-thiophen-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 25462175
ethyl 2-oxo-6-(piperidin-1-ylmethyl)-4-thiophen-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 46276919
ethyl 2-oxo-6-phenyl-4-thiophen-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 4652033
ethyl (4R)-6-[[benzyl(ethyl)amino]methyl]-2-oxo-4-thiophen-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 51607865
ethyl 6-[[benzyl(ethyl)amino]methyl]-2-oxo-4-thiophen-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 46276918
ethyl (4S)-6-[(2-methylphenyl)methylsulfanylmethyl]-2-oxo-4-thiophen-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 25301720
ethyl (4R)-6-[(2-chloro-6-fluorobenzoyl)oxymethyl]-2-oxo-4-thiophen-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 25317219

Frequently Asked Questions

What is the IUPAC name of ethyl (4S)-6-[(2-cyanophenoxy)methyl]-2-oxo-4-thiophen-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The IUPAC name of ethyl (4S)-6-[(2-cyanophenoxy)methyl]-2-oxo-4-thiophen-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate (CID 25327775) is ethyl (4S)-6-[(2-cyanophenoxy)methyl]-2-oxo-4-thiophen-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl (4S)-6-[(2-cyanophenoxy)methyl]-2-oxo-4-thiophen-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The canonical SMILES for ethyl (4S)-6-[(2-cyanophenoxy)methyl]-2-oxo-4-thiophen-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate is CCOC(=O)C1=C(COc2ccccc2C#N)NC(=O)N[C@@H]1c1cccs1.
What is the InChIKey of ethyl (4S)-6-[(2-cyanophenoxy)methyl]-2-oxo-4-thiophen-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The InChIKey is LQJPZWROUGSEIE-QGZVFWFLSA-N. The full InChI is InChI=1S/C19H17N3O4S/c1-2-25-18(23)16-13(11-26-14-7-4-3-6-12(14)10-20)21-19(24)22-17(16)15-8-5-9-27-15/h3-9,17H,2,11H2,1H3,(H2,21,22,24)/t17-/m1/s1.
What are the key properties of ethyl (4S)-6-[(2-cyanophenoxy)methyl]-2-oxo-4-thiophen-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate?
ethyl (4S)-6-[(2-cyanophenoxy)methyl]-2-oxo-4-thiophen-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 383.43 g/mol, XLogP of 2.87, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (4S)-6-[(2-cyanophenoxy)methyl]-2-oxo-4-thiophen-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 25327775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).