1-[(5-pentan-3-yl-1,2,4-oxadiazol-3-yl)methyl]-4-thiophen-2-yl-4,7-dihydro-3H-furo[3,4-d]pyrimidine-2,5-dione

C18H20N4O4S — CID 91887101

IUPAC1-[(5-pentan-3-yl-1,2,4-oxadiazol-3-yl)methyl]-4-thiophen-2-yl-4,7-dihydro-3H-furo[3,4-d]pyrimidine-2,5-dione
SMILESCCC(CC)c1nc(CN2C(=O)NC(c3cccs3)C3=C2COC3=O)no1
InChIInChI=1S/C18H20N4O4S/c1-3-10(4-2)16-19-13(21-26-16)8-22-11-9-25-17(23)14(11)15(20-18(22)24)12-6-5-7-27-12/h5-7,10,15H,3-4,8-9H2,1-2H3,(H,20,24)
InChIKeyTXEPUXANERSADG-UHFFFAOYSA-N
MW388.45 g/mol
LogP3.11
Rot. Bonds6

About 1-[(5-pentan-3-yl-1,2,4-oxadiazol-3-yl)methyl]-4-thiophen-2-yl-4,7-dihydro-3H-furo[3,4-d]pyrimidine-2,5-dione

1-[(5-pentan-3-yl-1,2,4-oxadiazol-3-yl)methyl]-4-thiophen-2-yl-4,7-dihydro-3H-furo[3,4-d]pyrimidine-2,5-dione (PubChem CID 91887101) has the molecular formula C18H20N4O4S and a molecular weight of 388.45 g/mol. Its IUPAC name is 1-[(5-pentan-3-yl-1,2,4-oxadiazol-3-yl)methyl]-4-thiophen-2-yl-4,7-dihydro-3H-furo[3,4-d]pyrimidine-2,5-dione.

Molecular Properties

Compound Name1-[(5-pentan-3-yl-1,2,4-oxadiazol-3-yl)methyl]-4-thiophen-2-yl-4,7-dihydro-3H-furo[3,4-d]pyrimidine-2,5-dione
PubChem CID91887101
Molecular FormulaC18H20N4O4S
Molecular Weight388.45 g/mol
Exact Mass388.12
IUPAC Name1-[(5-pentan-3-yl-1,2,4-oxadiazol-3-yl)methyl]-4-thiophen-2-yl-4,7-dihydro-3H-furo[3,4-d]pyrimidine-2,5-dione
SMILESCCC(CC)c1nc(CN2C(=O)NC(c3cccs3)C3=C2COC3=O)no1
InChIInChI=1S/C18H20N4O4S/c1-3-10(4-2)16-19-13(21-26-16)8-22-11-9-25-17(23)14(11)15(20-18(22)24)12-6-5-7-27-12/h5-7,10,15H,3-4,8-9H2,1-2H3,(H,20,24)
InChIKeyTXEPUXANERSADG-UHFFFAOYSA-N
XLogP3.11
TPSA97.56 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.45
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 1-[(5-pentan-3-yl-1,2,4-oxadiazol-3-yl)methyl]-4-thiophen-2-yl-4,7-dihydro-3H-furo[3,4-d]pyrimidine-2,5-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[(5-pentan-3-yl-1,2,4-oxadiazol-3-yl)methyl]-4-thiophen-2-yl-4,7-dihydro-3H-furo[3,4-d]pyrimidine-2,5-dione?
The IUPAC name of 1-[(5-pentan-3-yl-1,2,4-oxadiazol-3-yl)methyl]-4-thiophen-2-yl-4,7-dihydro-3H-furo[3,4-d]pyrimidine-2,5-dione (CID 91887101) is 1-[(5-pentan-3-yl-1,2,4-oxadiazol-3-yl)methyl]-4-thiophen-2-yl-4,7-dihydro-3H-furo[3,4-d]pyrimidine-2,5-dione.
What is the SMILES notation for 1-[(5-pentan-3-yl-1,2,4-oxadiazol-3-yl)methyl]-4-thiophen-2-yl-4,7-dihydro-3H-furo[3,4-d]pyrimidine-2,5-dione?
The canonical SMILES for 1-[(5-pentan-3-yl-1,2,4-oxadiazol-3-yl)methyl]-4-thiophen-2-yl-4,7-dihydro-3H-furo[3,4-d]pyrimidine-2,5-dione is CCC(CC)c1nc(CN2C(=O)NC(c3cccs3)C3=C2COC3=O)no1.
What is the InChIKey of 1-[(5-pentan-3-yl-1,2,4-oxadiazol-3-yl)methyl]-4-thiophen-2-yl-4,7-dihydro-3H-furo[3,4-d]pyrimidine-2,5-dione?
The InChIKey is TXEPUXANERSADG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N4O4S/c1-3-10(4-2)16-19-13(21-26-16)8-22-11-9-25-17(23)14(11)15(20-18(22)24)12-6-5-7-27-12/h5-7,10,15H,3-4,8-9H2,1-2H3,(H,20,24).
What are the key properties of 1-[(5-pentan-3-yl-1,2,4-oxadiazol-3-yl)methyl]-4-thiophen-2-yl-4,7-dihydro-3H-furo[3,4-d]pyrimidine-2,5-dione?
1-[(5-pentan-3-yl-1,2,4-oxadiazol-3-yl)methyl]-4-thiophen-2-yl-4,7-dihydro-3H-furo[3,4-d]pyrimidine-2,5-dione has a molecular weight of 388.45 g/mol, XLogP of 3.11, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-pentan-3-yl-1,2,4-oxadiazol-3-yl)methyl]-4-thiophen-2-yl-4,7-dihydro-3H-furo[3,4-d]pyrimidine-2,5-dione is sourced from PubChem (CID 91887101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).