ethyl (4S,5S)-2-morpholin-4-yl-6-oxo-4-thiophen-2-yl-4,5-dihydro-1H-pyrimidine-5-carboxylate

C15H19N3O4S — CID 42571724

IUPACethyl (4S,5S)-2-morpholin-4-yl-6-oxo-4-thiophen-2-yl-4,5-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCOC(=O)[C@@H]1C(=O)NC(N2CCOCC2)=N[C@@H]1c1cccs1
InChIInChI=1S/C15H19N3O4S/c1-2-22-14(20)11-12(10-4-3-9-23-10)16-15(17-13(11)19)18-5-7-21-8-6-18/h3-4,9,11-12H,2,5-8H2,1H3,(H,16,17,19)/t11-,12+/m0/s1
InChIKeyWAHRQWIOTVAUNZ-NWDGAFQWSA-N
MW337.40 g/mol
LogP0.79
Rot. Bonds3

About ethyl (4S,5S)-2-morpholin-4-yl-6-oxo-4-thiophen-2-yl-4,5-dihydro-1H-pyrimidine-5-carboxylate

ethyl (4S,5S)-2-morpholin-4-yl-6-oxo-4-thiophen-2-yl-4,5-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 42571724) has the molecular formula C15H19N3O4S and a molecular weight of 337.40 g/mol. Its IUPAC name is ethyl (4S,5S)-2-morpholin-4-yl-6-oxo-4-thiophen-2-yl-4,5-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl (4S,5S)-2-morpholin-4-yl-6-oxo-4-thiophen-2-yl-4,5-dihydro-1H-pyrimidine-5-carboxylate
PubChem CID42571724
Molecular FormulaC15H19N3O4S
Molecular Weight337.40 g/mol
Exact Mass337.11
IUPAC Nameethyl (4S,5S)-2-morpholin-4-yl-6-oxo-4-thiophen-2-yl-4,5-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCOC(=O)[C@@H]1C(=O)NC(N2CCOCC2)=N[C@@H]1c1cccs1
InChIInChI=1S/C15H19N3O4S/c1-2-22-14(20)11-12(10-4-3-9-23-10)16-15(17-13(11)19)18-5-7-21-8-6-18/h3-4,9,11-12H,2,5-8H2,1H3,(H,16,17,19)/t11-,12+/m0/s1
InChIKeyWAHRQWIOTVAUNZ-NWDGAFQWSA-N
XLogP0.79
TPSA80.23 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.40
LogP ≤ 50.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

ethyl (4S,5R)-2-morpholin-4-yl-6-oxo-4-pyridin-3-yl-4,5-dihydro-1H-pyrimidine-5-carboxylate
CID 40933014
ethyl (4R,5R)-4-(3-chlorophenyl)-2-morpholin-4-yl-6-oxo-4,5-dihydro-1H-pyrimidine-5-carboxylate
CID 41455900
ethyl (4R,5S)-2-(4-ethoxycarbonylpiperazin-1-yl)-4-(furan-2-yl)-6-oxo-4,5-dihydro-1H-pyrimidine-5-carboxylate
CID 29103027
ethyl (4R,5R)-4-(4-methylphenyl)-6-oxo-2-piperidin-1-yl-4,5-dihydro-1H-pyrimidine-5-carboxylate
CID 40975517
ethyl (4S,5R)-4-(4-methylphenyl)-6-oxo-2-piperidin-1-yl-4,5-dihydro-1H-pyrimidine-5-carboxylate
CID 40975519
ethyl (4S,5S)-4-(3-chlorophenyl)-2-(4-methylpiperazin-1-yl)-6-oxo-4,5-dihydro-1H-pyrimidine-5-carboxylate
CID 29160040
ethyl (4S,5R)-4-(2-methoxyphenyl)-6-oxo-2-(4-phenylpiperazin-1-yl)-4,5-dihydro-1H-pyrimidine-5-carboxylate
CID 27863764
ethyl (4S,5R)-2-(4-benzylpiperazin-1-yl)-6-oxo-4-phenyl-4,5-dihydro-1H-pyrimidine-5-carboxylate
CID 7354462
ethyl (4R,5S)-4-(2-methoxyphenyl)-6-oxo-2-piperidin-1-yl-4,5-dihydro-1H-pyrimidine-5-carboxylate
CID 41455884
ethyl (4R,5R)-4-(2-methoxyphenyl)-6-oxo-2-piperidin-1-yl-4,5-dihydro-1H-pyrimidine-5-carboxylate
CID 41455883
ethyl (4R,5S)-2-(4-benzhydrylpiperazin-1-yl)-4-(4-methylphenyl)-6-oxo-4,5-dihydro-1H-pyrimidine-5-carboxylate
CID 29110393
ethyl (4R,5S)-4-(4-fluorophenyl)-2-(4-methylpiperidin-1-yl)-6-oxo-4,5-dihydro-1H-pyrimidine-5-carboxylate
CID 40769218

Frequently Asked Questions

What is the IUPAC name of ethyl (4S,5S)-2-morpholin-4-yl-6-oxo-4-thiophen-2-yl-4,5-dihydro-1H-pyrimidine-5-carboxylate?
The IUPAC name of ethyl (4S,5S)-2-morpholin-4-yl-6-oxo-4-thiophen-2-yl-4,5-dihydro-1H-pyrimidine-5-carboxylate (CID 42571724) is ethyl (4S,5S)-2-morpholin-4-yl-6-oxo-4-thiophen-2-yl-4,5-dihydro-1H-pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl (4S,5S)-2-morpholin-4-yl-6-oxo-4-thiophen-2-yl-4,5-dihydro-1H-pyrimidine-5-carboxylate?
The canonical SMILES for ethyl (4S,5S)-2-morpholin-4-yl-6-oxo-4-thiophen-2-yl-4,5-dihydro-1H-pyrimidine-5-carboxylate is CCOC(=O)[C@@H]1C(=O)NC(N2CCOCC2)=N[C@@H]1c1cccs1.
What is the InChIKey of ethyl (4S,5S)-2-morpholin-4-yl-6-oxo-4-thiophen-2-yl-4,5-dihydro-1H-pyrimidine-5-carboxylate?
The InChIKey is WAHRQWIOTVAUNZ-NWDGAFQWSA-N. The full InChI is InChI=1S/C15H19N3O4S/c1-2-22-14(20)11-12(10-4-3-9-23-10)16-15(17-13(11)19)18-5-7-21-8-6-18/h3-4,9,11-12H,2,5-8H2,1H3,(H,16,17,19)/t11-,12+/m0/s1.
What are the key properties of ethyl (4S,5S)-2-morpholin-4-yl-6-oxo-4-thiophen-2-yl-4,5-dihydro-1H-pyrimidine-5-carboxylate?
ethyl (4S,5S)-2-morpholin-4-yl-6-oxo-4-thiophen-2-yl-4,5-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 337.40 g/mol, XLogP of 0.79, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (4S,5S)-2-morpholin-4-yl-6-oxo-4-thiophen-2-yl-4,5-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 42571724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).