ethyl (4S)-4-ethyl-6-[(4-ethyl-5-methylthiophene-2-carbonyl)oxymethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate

C18H24N2O5S — CID 7801092

IUPACethyl (4S)-4-ethyl-6-[(4-ethyl-5-methylthiophene-2-carbonyl)oxymethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(COC(=O)c2cc(CC)c(C)s2)NC(=O)N[C@H]1CC
InChIInChI=1S/C18H24N2O5S/c1-5-11-8-14(26-10(11)4)16(21)25-9-13-15(17(22)24-7-3)12(6-2)19-18(23)20-13/h8,12H,5-7,9H2,1-4H3,(H2,19,20,23)/t12-/m0/s1
InChIKeyRJHUEXSPILSANA-LBPRGKRZSA-N
MW380.47 g/mol
LogP2.68
Rot. Bonds7

About ethyl (4S)-4-ethyl-6-[(4-ethyl-5-methylthiophene-2-carbonyl)oxymethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate

ethyl (4S)-4-ethyl-6-[(4-ethyl-5-methylthiophene-2-carbonyl)oxymethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 7801092) has the molecular formula C18H24N2O5S and a molecular weight of 380.47 g/mol. Its IUPAC name is ethyl (4S)-4-ethyl-6-[(4-ethyl-5-methylthiophene-2-carbonyl)oxymethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl (4S)-4-ethyl-6-[(4-ethyl-5-methylthiophene-2-carbonyl)oxymethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
PubChem CID7801092
Molecular FormulaC18H24N2O5S
Molecular Weight380.47 g/mol
Exact Mass380.14
IUPAC Nameethyl (4S)-4-ethyl-6-[(4-ethyl-5-methylthiophene-2-carbonyl)oxymethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(COC(=O)c2cc(CC)c(C)s2)NC(=O)N[C@H]1CC
InChIInChI=1S/C18H24N2O5S/c1-5-11-8-14(26-10(11)4)16(21)25-9-13-15(17(22)24-7-3)12(6-2)19-18(23)20-13/h8,12H,5-7,9H2,1-4H3,(H2,19,20,23)/t12-/m0/s1
InChIKeyRJHUEXSPILSANA-LBPRGKRZSA-N
XLogP2.68
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.47
LogP ≤ 52.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Launch Full Analysis

Related Compounds

ethyl (4R)-4-ethyl-2-oxo-6-(1H-pyrrole-2-carbonyloxymethyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 8548983
ethyl (4S)-6-[(4-bromobenzoyl)oxymethyl]-4-ethyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7783545
ethyl (4S)-6-(butanoyloxymethyl)-4-ethyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7796836
ethyl (4S)-6-[(2,4-dichlorobenzoyl)oxymethyl]-4-ethyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7862997
ethyl 4-ethyl-6-[(5-methylfuran-2-carbonyl)oxymethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 18079340
ethyl (4R)-4-ethyl-6-[[2-(4-hydroxyphenyl)acetyl]oxymethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 8672074
ethyl (4R)-4-ethyl-6-[(3-fluorobenzoyl)oxymethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 8612469
ethyl (4R)-6-[(5-chloro-2-hydroxybenzoyl)oxymethyl]-4-ethyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 8604227
ethyl (4S)-4-ethyl-6-(furan-2-carbonyloxymethyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7814439
ethyl (4R)-4-ethyl-6-[(4-methylsulfanylbenzoyl)oxymethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 8507844
ethyl (4R)-6-[(5,6-dichloropyridine-3-carbonyl)oxymethyl]-4-ethyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 8021746
ethyl (4S)-4-ethyl-2-oxo-6-(pyrazine-2-carbonyloxymethyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7985750

Frequently Asked Questions

What is the IUPAC name of ethyl (4S)-4-ethyl-6-[(4-ethyl-5-methylthiophene-2-carbonyl)oxymethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The IUPAC name of ethyl (4S)-4-ethyl-6-[(4-ethyl-5-methylthiophene-2-carbonyl)oxymethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (CID 7801092) is ethyl (4S)-4-ethyl-6-[(4-ethyl-5-methylthiophene-2-carbonyl)oxymethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl (4S)-4-ethyl-6-[(4-ethyl-5-methylthiophene-2-carbonyl)oxymethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The canonical SMILES for ethyl (4S)-4-ethyl-6-[(4-ethyl-5-methylthiophene-2-carbonyl)oxymethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is CCOC(=O)C1=C(COC(=O)c2cc(CC)c(C)s2)NC(=O)N[C@H]1CC.
What is the InChIKey of ethyl (4S)-4-ethyl-6-[(4-ethyl-5-methylthiophene-2-carbonyl)oxymethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The InChIKey is RJHUEXSPILSANA-LBPRGKRZSA-N. The full InChI is InChI=1S/C18H24N2O5S/c1-5-11-8-14(26-10(11)4)16(21)25-9-13-15(17(22)24-7-3)12(6-2)19-18(23)20-13/h8,12H,5-7,9H2,1-4H3,(H2,19,20,23)/t12-/m0/s1.
What are the key properties of ethyl (4S)-4-ethyl-6-[(4-ethyl-5-methylthiophene-2-carbonyl)oxymethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
ethyl (4S)-4-ethyl-6-[(4-ethyl-5-methylthiophene-2-carbonyl)oxymethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 380.47 g/mol, XLogP of 2.68, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (4S)-4-ethyl-6-[(4-ethyl-5-methylthiophene-2-carbonyl)oxymethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 7801092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).