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

C15H17ClN2O5S — CID 7146813

IUPACethyl (4S)-6-[(5-chlorothiophene-2-carbonyl)oxymethyl]-4-ethyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(COC(=O)c2ccc(Cl)s2)NC(=O)N[C@H]1CC
InChIInChI=1S/C15H17ClN2O5S/c1-3-8-12(14(20)22-4-2)9(18-15(21)17-8)7-23-13(19)10-5-6-11(16)24-10/h5-6,8H,3-4,7H2,1-2H3,(H2,17,18,21)/t8-/m0/s1
InChIKeyVLJGDUNMUPCRLZ-QMMMGPOBSA-N
MW372.83 g/mol
LogP2.47
Rot. Bonds6

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

ethyl (4S)-6-[(5-chlorothiophene-2-carbonyl)oxymethyl]-4-ethyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 7146813) has the molecular formula C15H17ClN2O5S and a molecular weight of 372.83 g/mol. Its IUPAC name is ethyl (4S)-6-[(5-chlorothiophene-2-carbonyl)oxymethyl]-4-ethyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl (4S)-6-[(5-chlorothiophene-2-carbonyl)oxymethyl]-4-ethyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
PubChem CID7146813
Molecular FormulaC15H17ClN2O5S
Molecular Weight372.83 g/mol
Exact Mass372.05
IUPAC Nameethyl (4S)-6-[(5-chlorothiophene-2-carbonyl)oxymethyl]-4-ethyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(COC(=O)c2ccc(Cl)s2)NC(=O)N[C@H]1CC
InChIInChI=1S/C15H17ClN2O5S/c1-3-8-12(14(20)22-4-2)9(18-15(21)17-8)7-23-13(19)10-5-6-11(16)24-10/h5-6,8H,3-4,7H2,1-2H3,(H2,17,18,21)/t8-/m0/s1
InChIKeyVLJGDUNMUPCRLZ-QMMMGPOBSA-N
XLogP2.47
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.83
LogP ≤ 52.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl (4S)-6-[(5-chlorothiophene-2-carbonyl)oxymethyl]-4-ethyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The IUPAC name of ethyl (4S)-6-[(5-chlorothiophene-2-carbonyl)oxymethyl]-4-ethyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (CID 7146813) is ethyl (4S)-6-[(5-chlorothiophene-2-carbonyl)oxymethyl]-4-ethyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl (4S)-6-[(5-chlorothiophene-2-carbonyl)oxymethyl]-4-ethyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The canonical SMILES for ethyl (4S)-6-[(5-chlorothiophene-2-carbonyl)oxymethyl]-4-ethyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is CCOC(=O)C1=C(COC(=O)c2ccc(Cl)s2)NC(=O)N[C@H]1CC.
What is the InChIKey of ethyl (4S)-6-[(5-chlorothiophene-2-carbonyl)oxymethyl]-4-ethyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The InChIKey is VLJGDUNMUPCRLZ-QMMMGPOBSA-N. The full InChI is InChI=1S/C15H17ClN2O5S/c1-3-8-12(14(20)22-4-2)9(18-15(21)17-8)7-23-13(19)10-5-6-11(16)24-10/h5-6,8H,3-4,7H2,1-2H3,(H2,17,18,21)/t8-/m0/s1.
What are the key properties of ethyl (4S)-6-[(5-chlorothiophene-2-carbonyl)oxymethyl]-4-ethyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
ethyl (4S)-6-[(5-chlorothiophene-2-carbonyl)oxymethyl]-4-ethyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 372.83 g/mol, XLogP of 2.47, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (4S)-6-[(5-chlorothiophene-2-carbonyl)oxymethyl]-4-ethyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 7146813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).