methyl 5-[(2-oxo-1,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-yl)sulfanylmethyl]furan-2-carboxylate

C14H14N2O4S — CID 7527188

IUPACmethyl 5-[(2-oxo-1,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-yl)sulfanylmethyl]furan-2-carboxylate
SMILESCOC(=O)c1ccc(CSc2nc(=O)[nH]c3c2CCC3)o1
InChIInChI=1S/C14H14N2O4S/c1-19-13(17)11-6-5-8(20-11)7-21-12-9-3-2-4-10(9)15-14(18)16-12/h5-6H,2-4,7H2,1H3,(H,15,16,18)
InChIKeyQTWPIOLVKYNQFG-UHFFFAOYSA-N
MW306.34 g/mol
LogP1.93
Rot. Bonds4

About methyl 5-[(2-oxo-1,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-yl)sulfanylmethyl]furan-2-carboxylate

methyl 5-[(2-oxo-1,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-yl)sulfanylmethyl]furan-2-carboxylate (PubChem CID 7527188) has the molecular formula C14H14N2O4S and a molecular weight of 306.34 g/mol. Its IUPAC name is methyl 5-[(2-oxo-1,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-yl)sulfanylmethyl]furan-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-[(2-oxo-1,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-yl)sulfanylmethyl]furan-2-carboxylate
PubChem CID7527188
Molecular FormulaC14H14N2O4S
Molecular Weight306.34 g/mol
Exact Mass306.07
IUPAC Namemethyl 5-[(2-oxo-1,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-yl)sulfanylmethyl]furan-2-carboxylate
SMILESCOC(=O)c1ccc(CSc2nc(=O)[nH]c3c2CCC3)o1
InChIInChI=1S/C14H14N2O4S/c1-19-13(17)11-6-5-8(20-11)7-21-12-9-3-2-4-10(9)15-14(18)16-12/h5-6H,2-4,7H2,1H3,(H,15,16,18)
InChIKeyQTWPIOLVKYNQFG-UHFFFAOYSA-N
XLogP1.93
TPSA85.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.34
LogP ≤ 51.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl 5-[(2-oxo-1,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-yl)sulfanylmethyl]furan-2-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

Methyl 5-(((6-methyl-2-oxo-1,2-dihydropyrimidin-4-yl)thio)methyl)furan-2-carboxylate
CID 7183996
Methyl 5-(((6-oxo-4-propyl-1,6-dihydropyrimidin-2-yl)thio)methyl)furan-2-carboxylate
CID 135488242
Methyl 5-(((2-oxo-1,2,5,6,7,8-hexahydroquinazolin-4-yl)thio)methyl)furan-2-carboxylate
CID 7527207
Ethyl 4-(((5-(methoxycarbonyl)furan-2-yl)methyl)thio)-6-methyl-2-oxo-1,2-dihydropyrimidine-5-carboxylate
CID 7585622
Methyl 5-(((2-oxo-1,2-dihydropyrimidin-4-yl)thio)methyl)furan-2-carboxylate
CID 30595455
Methyl 5-(((5-methyl-2-oxo-1,2-dihydropyrimidin-4-yl)thio)methyl)furan-2-carboxylate
CID 30595792
methyl 5-(((1-(2-hydroxyethyl)-2-oxo-2,5,6,7-tetrahydro-1H-cyclopenta[d]pyrimidin-4-yl)thio)methyl)furan-2-carboxylate
CID 41245748
Methyl 5-(((1-(2-hydroxyethyl)-2-oxo-1,2,5,6,7,8-hexahydroquinazolin-4-yl)thio)methyl)furan-2-carboxylate
CID 41245876
methyl 5-(((1-(3-hydroxypropyl)-2-oxo-2,5,6,7-tetrahydro-1H-cyclopenta[d]pyrimidin-4-yl)thio)methyl)furan-2-carboxylate
CID 41246028
Methyl 5-(((1-(3-hydroxypropyl)-2-oxo-1,2,5,6,7,8-hexahydroquinazolin-4-yl)thio)methyl)furan-2-carboxylate
CID 41246197
4-[(5-carboxyfuran-2-yl)methylsulfanyl]-6-methyl-2-oxo-1H-pyrimidine-5-carboxylic acid
CID 43169942
methyl 5-[[1-(4-methylpiperazin-1-yl)-2-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]sulfanylmethyl]furan-2-carboxylate
CID 44014281

Frequently Asked Questions

What is the IUPAC name of methyl 5-[(2-oxo-1,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-yl)sulfanylmethyl]furan-2-carboxylate?
The IUPAC name of methyl 5-[(2-oxo-1,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-yl)sulfanylmethyl]furan-2-carboxylate (CID 7527188) is methyl 5-[(2-oxo-1,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-yl)sulfanylmethyl]furan-2-carboxylate.
What is the SMILES notation for methyl 5-[(2-oxo-1,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-yl)sulfanylmethyl]furan-2-carboxylate?
The canonical SMILES for methyl 5-[(2-oxo-1,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-yl)sulfanylmethyl]furan-2-carboxylate is COC(=O)c1ccc(CSc2nc(=O)[nH]c3c2CCC3)o1.
What is the InChIKey of methyl 5-[(2-oxo-1,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-yl)sulfanylmethyl]furan-2-carboxylate?
The InChIKey is QTWPIOLVKYNQFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N2O4S/c1-19-13(17)11-6-5-8(20-11)7-21-12-9-3-2-4-10(9)15-14(18)16-12/h5-6H,2-4,7H2,1H3,(H,15,16,18).
What are the key properties of methyl 5-[(2-oxo-1,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-yl)sulfanylmethyl]furan-2-carboxylate?
methyl 5-[(2-oxo-1,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-yl)sulfanylmethyl]furan-2-carboxylate has a molecular weight of 306.34 g/mol, XLogP of 1.93, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[(2-oxo-1,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-yl)sulfanylmethyl]furan-2-carboxylate is sourced from PubChem (CID 7527188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).