tert-butyl (4R)-4-[5-(4-acetylphenyl)furan-2-yl]-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate

C22H24N2O4S — CID 7860420

IUPACtert-butyl (4R)-4-[5-(4-acetylphenyl)furan-2-yl]-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCC(=O)c1ccc(-c2ccc([C@@H]3NC(=S)NC(C)=C3C(=O)OC(C)(C)C)o2)cc1
InChIInChI=1S/C22H24N2O4S/c1-12-18(20(26)28-22(3,4)5)19(24-21(29)23-12)17-11-10-16(27-17)15-8-6-14(7-9-15)13(2)25/h6-11,19H,1-5H3,(H2,23,24,29)/t19-/m0/s1
InChIKeyFVMGPCCJVJIAHI-IBGZPJMESA-N
MW412.51 g/mol
LogP4.28
Rot. Bonds4

About tert-butyl (4R)-4-[5-(4-acetylphenyl)furan-2-yl]-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate

tert-butyl (4R)-4-[5-(4-acetylphenyl)furan-2-yl]-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 7860420) has the molecular formula C22H24N2O4S and a molecular weight of 412.51 g/mol. Its IUPAC name is tert-butyl (4R)-4-[5-(4-acetylphenyl)furan-2-yl]-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Nametert-butyl (4R)-4-[5-(4-acetylphenyl)furan-2-yl]-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
PubChem CID7860420
Molecular FormulaC22H24N2O4S
Molecular Weight412.51 g/mol
Exact Mass412.15
IUPAC Nametert-butyl (4R)-4-[5-(4-acetylphenyl)furan-2-yl]-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCC(=O)c1ccc(-c2ccc([C@@H]3NC(=S)NC(C)=C3C(=O)OC(C)(C)C)o2)cc1
InChIInChI=1S/C22H24N2O4S/c1-12-18(20(26)28-22(3,4)5)19(24-21(29)23-12)17-11-10-16(27-17)15-8-6-14(7-9-15)13(2)25/h6-11,19H,1-5H3,(H2,23,24,29)/t19-/m0/s1
InChIKeyFVMGPCCJVJIAHI-IBGZPJMESA-N
XLogP4.28
TPSA80.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.51
LogP ≤ 54.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl (4S)-4-[5-(4-ethoxycarbonylphenyl)furan-2-yl]-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 8651673
tert-butyl (4R,5S)-4-[5-(4-acetylphenyl)furan-2-yl]-6-methylidene-2-sulfanylidene-1,3-diazinane-5-carboxylate
CID 2476710
methyl (4S)-4-[5-(4-cyanophenyl)furan-2-yl]-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 1446143
methyl (4R)-4-[5-(4-cyanophenyl)furan-2-yl]-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 1446146
2-methoxyethyl (4S)-6-methyl-4-[5-(4-nitrophenyl)furan-2-yl]-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 8652190
ethyl (4R)-6-methyl-4-[5-(4-methylphenyl)furan-2-yl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 95185342
methyl (4S)-4-[5-(4-fluorophenyl)furan-2-yl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7818072
2-methoxyethyl (4R)-6-methyl-4-[5-(3-nitrophenyl)furan-2-yl]-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 8652183
tert-butyl (4S)-4-(4-hexoxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7926902
methyl (4S)-4-[5-(2-chloro-4-nitrophenyl)furan-2-yl]-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 8651789
methyl 3-[5-(5-oxo-2-sulfanylideneimidazolidin-4-yl)furan-2-yl]benzoate
CID 90178873
methyl (4S)-4-(4-methoxycarbonylphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 803208

Frequently Asked Questions

What is the IUPAC name of tert-butyl (4R)-4-[5-(4-acetylphenyl)furan-2-yl]-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The IUPAC name of tert-butyl (4R)-4-[5-(4-acetylphenyl)furan-2-yl]-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate (CID 7860420) is tert-butyl (4R)-4-[5-(4-acetylphenyl)furan-2-yl]-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate.
What is the SMILES notation for tert-butyl (4R)-4-[5-(4-acetylphenyl)furan-2-yl]-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The canonical SMILES for tert-butyl (4R)-4-[5-(4-acetylphenyl)furan-2-yl]-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate is CC(=O)c1ccc(-c2ccc([C@@H]3NC(=S)NC(C)=C3C(=O)OC(C)(C)C)o2)cc1.
What is the InChIKey of tert-butyl (4R)-4-[5-(4-acetylphenyl)furan-2-yl]-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The InChIKey is FVMGPCCJVJIAHI-IBGZPJMESA-N. The full InChI is InChI=1S/C22H24N2O4S/c1-12-18(20(26)28-22(3,4)5)19(24-21(29)23-12)17-11-10-16(27-17)15-8-6-14(7-9-15)13(2)25/h6-11,19H,1-5H3,(H2,23,24,29)/t19-/m0/s1.
What are the key properties of tert-butyl (4R)-4-[5-(4-acetylphenyl)furan-2-yl]-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate?
tert-butyl (4R)-4-[5-(4-acetylphenyl)furan-2-yl]-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 412.51 g/mol, XLogP of 4.28, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (4R)-4-[5-(4-acetylphenyl)furan-2-yl]-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 7860420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).