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

C23H21N3O7S — CID 25462175

IUPACethyl (4S)-6-[[(2R)-2-(1,3-dioxoisoindol-2-yl)propanoyl]oxymethyl]-2-oxo-4-thiophen-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(COC(=O)[C@@H](C)N2C(=O)c3ccccc3C2=O)NC(=O)N[C@@H]1c1cccs1
InChIInChI=1S/C23H21N3O7S/c1-3-32-22(30)17-15(24-23(31)25-18(17)16-9-6-10-34-16)11-33-21(29)12(2)26-19(27)13-7-4-5-8-14(13)20(26)28/h4-10,12,18H,3,11H2,1-2H3,(H2,24,25,31)/t12-,18-/m1/s1
InChIKeyVPVWWDJEZHTYND-KZULUSFZSA-N
MW483.50 g/mol
LogP2.15
Rot. Bonds7

About 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

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 (PubChem CID 25462175) has the molecular formula C23H21N3O7S and a molecular weight of 483.50 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nameethyl (4S)-6-[[(2R)-2-(1,3-dioxoisoindol-2-yl)propanoyl]oxymethyl]-2-oxo-4-thiophen-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate
PubChem CID25462175
Molecular FormulaC23H21N3O7S
Molecular Weight483.50 g/mol
Exact Mass483.11
IUPAC Nameethyl (4S)-6-[[(2R)-2-(1,3-dioxoisoindol-2-yl)propanoyl]oxymethyl]-2-oxo-4-thiophen-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(COC(=O)[C@@H](C)N2C(=O)c3ccccc3C2=O)NC(=O)N[C@@H]1c1cccs1
InChIInChI=1S/C23H21N3O7S/c1-3-32-22(30)17-15(24-23(31)25-18(17)16-9-6-10-34-16)11-33-21(29)12(2)26-19(27)13-7-4-5-8-14(13)20(26)28/h4-10,12,18H,3,11H2,1-2H3,(H2,24,25,31)/t12-,18-/m1/s1
InChIKeyVPVWWDJEZHTYND-KZULUSFZSA-N
XLogP2.15
TPSA131.11 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.50
LogP ≤ 52.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze 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 with MolForge

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Related Compounds

ethyl (4R)-6-[[(2S)-2-(1,3-dioxoisoindol-2-yl)propanoyl]oxymethyl]-4-(furan-2-yl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 27927097
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)-2-oxo-6-(pyrrolidin-1-ylmethyl)-4-thiophen-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 29047245
ethyl 2-oxo-6-(piperidin-1-ylmethyl)-4-thiophen-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 46276919
ethyl (4S)-6-[(2-cyanophenoxy)methyl]-2-oxo-4-thiophen-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 25327775
ethyl (4R)-6-[(2-chloro-6-fluorobenzoyl)oxymethyl]-2-oxo-4-thiophen-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 25317219
ethyl (4R)-6-(2,3-dihydroindol-1-ylmethyl)-2-oxo-4-thiophen-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 92690432
ethyl 6-[(2-bromo-5-methoxybenzoyl)oxymethyl]-2-oxo-4-thiophen-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 42987577
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCOC(=O)C1=C(COC(=O)[C@@H](C)N2C(=O)c3ccccc3C2=O)NC(=O)N[C@@H]1c1cccs1.
What is the InChIKey of 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?
The InChIKey is VPVWWDJEZHTYND-KZULUSFZSA-N. The full InChI is InChI=1S/C23H21N3O7S/c1-3-32-22(30)17-15(24-23(31)25-18(17)16-9-6-10-34-16)11-33-21(29)12(2)26-19(27)13-7-4-5-8-14(13)20(26)28/h4-10,12,18H,3,11H2,1-2H3,(H2,24,25,31)/t12-,18-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 483.50 g/mol, XLogP of 2.15, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 25462175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).