ethyl 4-[(5-methoxycarbonylfuran-2-yl)methylsulfanyl]-6-methyl-2-oxo-1H-pyrimidine-5-carboxylate

C15H16N2O6S — CID 7585622

IUPACethyl 4-[(5-methoxycarbonylfuran-2-yl)methylsulfanyl]-6-methyl-2-oxo-1H-pyrimidine-5-carboxylate
SMILESCCOC(=O)c1c(SCc2ccc(C(=O)OC)o2)nc(=O)[nH]c1C
InChIInChI=1S/C15H16N2O6S/c1-4-22-14(19)11-8(2)16-15(20)17-12(11)24-7-9-5-6-10(23-9)13(18)21-3/h5-6H,4,7H2,1-3H3,(H,16,17,20)
InChIKeyZASBCQRCMUIMFI-UHFFFAOYSA-N
MW352.37 g/mol
LogP1.93
Rot. Bonds6

About ethyl 4-[(5-methoxycarbonylfuran-2-yl)methylsulfanyl]-6-methyl-2-oxo-1H-pyrimidine-5-carboxylate

ethyl 4-[(5-methoxycarbonylfuran-2-yl)methylsulfanyl]-6-methyl-2-oxo-1H-pyrimidine-5-carboxylate (PubChem CID 7585622) has the molecular formula C15H16N2O6S and a molecular weight of 352.37 g/mol. Its IUPAC name is ethyl 4-[(5-methoxycarbonylfuran-2-yl)methylsulfanyl]-6-methyl-2-oxo-1H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-[(5-methoxycarbonylfuran-2-yl)methylsulfanyl]-6-methyl-2-oxo-1H-pyrimidine-5-carboxylate
PubChem CID7585622
Molecular FormulaC15H16N2O6S
Molecular Weight352.37 g/mol
Exact Mass352.07
IUPAC Nameethyl 4-[(5-methoxycarbonylfuran-2-yl)methylsulfanyl]-6-methyl-2-oxo-1H-pyrimidine-5-carboxylate
SMILESCCOC(=O)c1c(SCc2ccc(C(=O)OC)o2)nc(=O)[nH]c1C
InChIInChI=1S/C15H16N2O6S/c1-4-22-14(19)11-8(2)16-15(20)17-12(11)24-7-9-5-6-10(23-9)13(18)21-3/h5-6H,4,7H2,1-3H3,(H,16,17,20)
InChIKeyZASBCQRCMUIMFI-UHFFFAOYSA-N
XLogP1.93
TPSA111.49 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.37
LogP ≤ 51.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(5-methoxycarbonylfuran-2-yl)methylsulfanyl]-6-methyl-2-oxo-1H-pyrimidine-5-carboxylate?
The IUPAC name of ethyl 4-[(5-methoxycarbonylfuran-2-yl)methylsulfanyl]-6-methyl-2-oxo-1H-pyrimidine-5-carboxylate (CID 7585622) is ethyl 4-[(5-methoxycarbonylfuran-2-yl)methylsulfanyl]-6-methyl-2-oxo-1H-pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 4-[(5-methoxycarbonylfuran-2-yl)methylsulfanyl]-6-methyl-2-oxo-1H-pyrimidine-5-carboxylate?
The canonical SMILES for ethyl 4-[(5-methoxycarbonylfuran-2-yl)methylsulfanyl]-6-methyl-2-oxo-1H-pyrimidine-5-carboxylate is CCOC(=O)c1c(SCc2ccc(C(=O)OC)o2)nc(=O)[nH]c1C.
What is the InChIKey of ethyl 4-[(5-methoxycarbonylfuran-2-yl)methylsulfanyl]-6-methyl-2-oxo-1H-pyrimidine-5-carboxylate?
The InChIKey is ZASBCQRCMUIMFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N2O6S/c1-4-22-14(19)11-8(2)16-15(20)17-12(11)24-7-9-5-6-10(23-9)13(18)21-3/h5-6H,4,7H2,1-3H3,(H,16,17,20).
What are the key properties of ethyl 4-[(5-methoxycarbonylfuran-2-yl)methylsulfanyl]-6-methyl-2-oxo-1H-pyrimidine-5-carboxylate?
ethyl 4-[(5-methoxycarbonylfuran-2-yl)methylsulfanyl]-6-methyl-2-oxo-1H-pyrimidine-5-carboxylate has a molecular weight of 352.37 g/mol, XLogP of 1.93, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(5-methoxycarbonylfuran-2-yl)methylsulfanyl]-6-methyl-2-oxo-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 7585622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).