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

C15H18N2O5S — CID 7765522

IUPACethyl (4S)-4-methyl-2-oxo-6-[(2-thiophen-3-ylacetyl)oxymethyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(COC(=O)Cc2ccsc2)NC(=O)N[C@H]1C
InChIInChI=1S/C15H18N2O5S/c1-3-21-14(19)13-9(2)16-15(20)17-11(13)7-22-12(18)6-10-4-5-23-8-10/h4-5,8-9H,3,6-7H2,1-2H3,(H2,16,17,20)/t9-/m0/s1
InChIKeyMFTHHLCUVXMQPZ-VIFPVBQESA-N
MW338.39 g/mol
LogP1.35
Rot. Bonds6

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

ethyl (4S)-4-methyl-2-oxo-6-[(2-thiophen-3-ylacetyl)oxymethyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 7765522) has the molecular formula C15H18N2O5S and a molecular weight of 338.39 g/mol. Its IUPAC name is ethyl (4S)-4-methyl-2-oxo-6-[(2-thiophen-3-ylacetyl)oxymethyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl (4S)-4-methyl-2-oxo-6-[(2-thiophen-3-ylacetyl)oxymethyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate
PubChem CID7765522
Molecular FormulaC15H18N2O5S
Molecular Weight338.39 g/mol
Exact Mass338.09
IUPAC Nameethyl (4S)-4-methyl-2-oxo-6-[(2-thiophen-3-ylacetyl)oxymethyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(COC(=O)Cc2ccsc2)NC(=O)N[C@H]1C
InChIInChI=1S/C15H18N2O5S/c1-3-21-14(19)13-9(2)16-15(20)17-11(13)7-22-12(18)6-10-4-5-23-8-10/h4-5,8-9H,3,6-7H2,1-2H3,(H2,16,17,20)/t9-/m0/s1
InChIKeyMFTHHLCUVXMQPZ-VIFPVBQESA-N
XLogP1.35
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.39
LogP ≤ 51.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl (4S)-6-[[2-(1H-indol-3-yl)acetyl]oxymethyl]-4-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7665518
ethyl (4R)-4-methyl-2-oxo-6-[(4-oxo-4-phenylbutanoyl)oxymethyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 9467887
ethyl (4R)-6-[[2-[(4-chlorobenzoyl)amino]acetyl]oxymethyl]-4-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7899220
ethyl (4R)-4-ethyl-6-[[2-(4-hydroxyphenyl)acetyl]oxymethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 8672074
ethyl (4S)-6-[[4-(4-chlorophenyl)-4-oxobutanoyl]oxymethyl]-4-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7750914
ethyl (4R)-6-[(2,6-difluorobenzoyl)oxymethyl]-4-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7725729
ethyl (4S)-6-[(2-hydroxybenzoyl)oxymethyl]-4-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7890680
ethyl (4R)-6-[[2-(2-fluorophenoxy)acetyl]oxymethyl]-4-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7842265
ethyl 6-[[2-[(3,4-dimethylbenzoyl)amino]acetyl]oxymethyl]-4-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 55320198
ethyl (4R)-6-[(2,2-diphenylacetyl)oxymethyl]-4-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7750035
ethyl (4S)-6-[(2,2-diphenylacetyl)oxymethyl]-4-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7750034
ethyl (4R)-4-methyl-6-[3-(2-methylphenoxy)propanoyloxymethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7841861

Frequently Asked Questions

What is the IUPAC name of ethyl (4S)-4-methyl-2-oxo-6-[(2-thiophen-3-ylacetyl)oxymethyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The IUPAC name of ethyl (4S)-4-methyl-2-oxo-6-[(2-thiophen-3-ylacetyl)oxymethyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate (CID 7765522) is ethyl (4S)-4-methyl-2-oxo-6-[(2-thiophen-3-ylacetyl)oxymethyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl (4S)-4-methyl-2-oxo-6-[(2-thiophen-3-ylacetyl)oxymethyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The canonical SMILES for ethyl (4S)-4-methyl-2-oxo-6-[(2-thiophen-3-ylacetyl)oxymethyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate is CCOC(=O)C1=C(COC(=O)Cc2ccsc2)NC(=O)N[C@H]1C.
What is the InChIKey of ethyl (4S)-4-methyl-2-oxo-6-[(2-thiophen-3-ylacetyl)oxymethyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The InChIKey is MFTHHLCUVXMQPZ-VIFPVBQESA-N. The full InChI is InChI=1S/C15H18N2O5S/c1-3-21-14(19)13-9(2)16-15(20)17-11(13)7-22-12(18)6-10-4-5-23-8-10/h4-5,8-9H,3,6-7H2,1-2H3,(H2,16,17,20)/t9-/m0/s1.
What are the key properties of ethyl (4S)-4-methyl-2-oxo-6-[(2-thiophen-3-ylacetyl)oxymethyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate?
ethyl (4S)-4-methyl-2-oxo-6-[(2-thiophen-3-ylacetyl)oxymethyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 338.39 g/mol, XLogP of 1.35, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (4S)-4-methyl-2-oxo-6-[(2-thiophen-3-ylacetyl)oxymethyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 7765522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).