[(4S)-5-ethoxycarbonyl-4-(furan-2-yl)-2-oxo-3,4-dihydro-1H-pyrimidin-6-yl]methyl 3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carboxylate

C25H22N4O6S — CID 31490119

IUPAC[(4S)-5-ethoxycarbonyl-4-(furan-2-yl)-2-oxo-3,4-dihydro-1H-pyrimidin-6-yl]methyl 3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carboxylate
SMILESCCOC(=O)C1=C(COC(=O)c2cc3c(C)nn(-c4ccccc4)c3s2)NC(=O)N[C@@H]1c1ccco1
InChIInChI=1S/C25H22N4O6S/c1-3-33-24(31)20-17(26-25(32)27-21(20)18-10-7-11-34-18)13-35-23(30)19-12-16-14(2)28-29(22(16)36-19)15-8-5-4-6-9-15/h4-12,21H,3,13H2,1-2H3,(H2,26,27,32)/t21-/m1/s1
InChIKeyFQMFJKNHEGBKPX-OAQYLSRUSA-N
MW506.54 g/mol
LogP4.02
Rot. Bonds7

About [(4S)-5-ethoxycarbonyl-4-(furan-2-yl)-2-oxo-3,4-dihydro-1H-pyrimidin-6-yl]methyl 3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carboxylate

[(4S)-5-ethoxycarbonyl-4-(furan-2-yl)-2-oxo-3,4-dihydro-1H-pyrimidin-6-yl]methyl 3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carboxylate (PubChem CID 31490119) has the molecular formula C25H22N4O6S and a molecular weight of 506.54 g/mol. Its IUPAC name is [(4S)-5-ethoxycarbonyl-4-(furan-2-yl)-2-oxo-3,4-dihydro-1H-pyrimidin-6-yl]methyl 3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carboxylate.

Molecular Properties

Compound Name[(4S)-5-ethoxycarbonyl-4-(furan-2-yl)-2-oxo-3,4-dihydro-1H-pyrimidin-6-yl]methyl 3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carboxylate
PubChem CID31490119
Molecular FormulaC25H22N4O6S
Molecular Weight506.54 g/mol
Exact Mass506.13
IUPAC Name[(4S)-5-ethoxycarbonyl-4-(furan-2-yl)-2-oxo-3,4-dihydro-1H-pyrimidin-6-yl]methyl 3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carboxylate
SMILESCCOC(=O)C1=C(COC(=O)c2cc3c(C)nn(-c4ccccc4)c3s2)NC(=O)N[C@@H]1c1ccco1
InChIInChI=1S/C25H22N4O6S/c1-3-33-24(31)20-17(26-25(32)27-21(20)18-10-7-11-34-18)13-35-23(30)19-12-16-14(2)28-29(22(16)36-19)15-8-5-4-6-9-15/h4-12,21H,3,13H2,1-2H3,(H2,26,27,32)/t21-/m1/s1
InChIKeyFQMFJKNHEGBKPX-OAQYLSRUSA-N
XLogP4.02
TPSA124.69 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.54
LogP ≤ 54.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze [(4S)-5-ethoxycarbonyl-4-(furan-2-yl)-2-oxo-3,4-dihydro-1H-pyrimidin-6-yl]methyl 3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

ethyl 6-(benzoyloxymethyl)-4-(furan-2-yl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 55397504
ethyl 4-(furan-2-yl)-6-[(2-iodobenzoyl)oxymethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 55401266
[5-ethoxycarbonyl-4-(furan-2-yl)-2-oxo-3,4-dihydro-1H-pyrimidin-6-yl]methyl 4-oxo-3H-phthalazine-1-carboxylate
CID 55441998
[5-ethoxycarbonyl-4-(furan-2-yl)-2-oxo-3,4-dihydro-1H-pyrimidin-6-yl]methyl 2-(4-methylphenyl)quinoline-4-carboxylate
CID 22108019
[5-ethoxycarbonyl-4-(furan-2-yl)-2-oxo-3,4-dihydro-1H-pyrimidin-6-yl]methyl 2-chloroquinoline-6-carboxylate
CID 55730036
[5-ethoxycarbonyl-4-(furan-2-yl)-2-oxo-3,4-dihydro-1H-pyrimidin-6-yl]methyl 2-(furan-2-yl)-5-methyl-1,3-thiazole-4-carboxylate
CID 55568683
ethyl 6-[(3-fluorobenzoyl)oxymethyl]-4-(furan-2-yl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 55396998
[5-ethoxycarbonyl-4-(furan-2-yl)-2-oxo-3,4-dihydro-1H-pyrimidin-6-yl]methyl 3-chloro-1H-indole-2-carboxylate
CID 46459635
ethyl 4-(furan-2-yl)-6-[3-(1H-indol-3-yl)propanoyloxymethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 46606289
ethyl 6-[(4-chloro-2-fluorobenzoyl)oxymethyl]-4-(furan-2-yl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 43015744
ethyl 6-[[(E)-3-(1,3-diphenylpyrazol-4-yl)prop-2-enoyl]oxymethyl]-4-(furan-2-yl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 22110932
ethyl 6-[[3-(1,1-dioxo-1,2-thiazolidin-2-yl)benzoyl]oxymethyl]-4-(furan-2-yl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 55508332

Frequently Asked Questions

What is the IUPAC name of [(4S)-5-ethoxycarbonyl-4-(furan-2-yl)-2-oxo-3,4-dihydro-1H-pyrimidin-6-yl]methyl 3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carboxylate?
The IUPAC name of [(4S)-5-ethoxycarbonyl-4-(furan-2-yl)-2-oxo-3,4-dihydro-1H-pyrimidin-6-yl]methyl 3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carboxylate (CID 31490119) is [(4S)-5-ethoxycarbonyl-4-(furan-2-yl)-2-oxo-3,4-dihydro-1H-pyrimidin-6-yl]methyl 3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carboxylate.
What is the SMILES notation for [(4S)-5-ethoxycarbonyl-4-(furan-2-yl)-2-oxo-3,4-dihydro-1H-pyrimidin-6-yl]methyl 3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carboxylate?
The canonical SMILES for [(4S)-5-ethoxycarbonyl-4-(furan-2-yl)-2-oxo-3,4-dihydro-1H-pyrimidin-6-yl]methyl 3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carboxylate is CCOC(=O)C1=C(COC(=O)c2cc3c(C)nn(-c4ccccc4)c3s2)NC(=O)N[C@@H]1c1ccco1.
What is the InChIKey of [(4S)-5-ethoxycarbonyl-4-(furan-2-yl)-2-oxo-3,4-dihydro-1H-pyrimidin-6-yl]methyl 3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carboxylate?
The InChIKey is FQMFJKNHEGBKPX-OAQYLSRUSA-N. The full InChI is InChI=1S/C25H22N4O6S/c1-3-33-24(31)20-17(26-25(32)27-21(20)18-10-7-11-34-18)13-35-23(30)19-12-16-14(2)28-29(22(16)36-19)15-8-5-4-6-9-15/h4-12,21H,3,13H2,1-2H3,(H2,26,27,32)/t21-/m1/s1.
What are the key properties of [(4S)-5-ethoxycarbonyl-4-(furan-2-yl)-2-oxo-3,4-dihydro-1H-pyrimidin-6-yl]methyl 3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carboxylate?
[(4S)-5-ethoxycarbonyl-4-(furan-2-yl)-2-oxo-3,4-dihydro-1H-pyrimidin-6-yl]methyl 3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carboxylate has a molecular weight of 506.54 g/mol, XLogP of 4.02, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(4S)-5-ethoxycarbonyl-4-(furan-2-yl)-2-oxo-3,4-dihydro-1H-pyrimidin-6-yl]methyl 3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carboxylate is sourced from PubChem (CID 31490119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).