2-cyclohexyl-3-(furan-2-ylmethyl)thiochromeno[2,3-d]pyrimidine-4,5-dione

C22H20N2O3S — CID 666915

IUPAC2-cyclohexyl-3-(furan-2-ylmethyl)thiochromeno[2,3-d]pyrimidine-4,5-dione
SMILESO=c1c2ccccc2sc2nc(C3CCCCC3)n(Cc3ccco3)c(=O)c12
InChIInChI=1S/C22H20N2O3S/c25-19-16-10-4-5-11-17(16)28-21-18(19)22(26)24(13-15-9-6-12-27-15)20(23-21)14-7-2-1-3-8-14/h4-6,9-12,14H,1-3,7-8,13H2
InChIKeyRXWYDJGIPKMRIN-UHFFFAOYSA-N
MW392.48 g/mol
LogP4.66
Rot. Bonds3

About 2-cyclohexyl-3-(furan-2-ylmethyl)thiochromeno[2,3-d]pyrimidine-4,5-dione

2-cyclohexyl-3-(furan-2-ylmethyl)thiochromeno[2,3-d]pyrimidine-4,5-dione (PubChem CID 666915) has the molecular formula C22H20N2O3S and a molecular weight of 392.48 g/mol. Its IUPAC name is 2-cyclohexyl-3-(furan-2-ylmethyl)thiochromeno[2,3-d]pyrimidine-4,5-dione.

Molecular Properties

Compound Name2-cyclohexyl-3-(furan-2-ylmethyl)thiochromeno[2,3-d]pyrimidine-4,5-dione
PubChem CID666915
Molecular FormulaC22H20N2O3S
Molecular Weight392.48 g/mol
Exact Mass392.12
IUPAC Name2-cyclohexyl-3-(furan-2-ylmethyl)thiochromeno[2,3-d]pyrimidine-4,5-dione
SMILESO=c1c2ccccc2sc2nc(C3CCCCC3)n(Cc3ccco3)c(=O)c12
InChIInChI=1S/C22H20N2O3S/c25-19-16-10-4-5-11-17(16)28-21-18(19)22(26)24(13-15-9-6-12-27-15)20(23-21)14-7-2-1-3-8-14/h4-6,9-12,14H,1-3,7-8,13H2
InChIKeyRXWYDJGIPKMRIN-UHFFFAOYSA-N
XLogP4.66
TPSA65.10 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.48
LogP ≤ 54.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-cyclohexyl-3-(furan-2-ylmethyl)thiochromeno[2,3-d]pyrimidine-4,5-dione?
The IUPAC name of 2-cyclohexyl-3-(furan-2-ylmethyl)thiochromeno[2,3-d]pyrimidine-4,5-dione (CID 666915) is 2-cyclohexyl-3-(furan-2-ylmethyl)thiochromeno[2,3-d]pyrimidine-4,5-dione.
What is the SMILES notation for 2-cyclohexyl-3-(furan-2-ylmethyl)thiochromeno[2,3-d]pyrimidine-4,5-dione?
The canonical SMILES for 2-cyclohexyl-3-(furan-2-ylmethyl)thiochromeno[2,3-d]pyrimidine-4,5-dione is O=c1c2ccccc2sc2nc(C3CCCCC3)n(Cc3ccco3)c(=O)c12.
What is the InChIKey of 2-cyclohexyl-3-(furan-2-ylmethyl)thiochromeno[2,3-d]pyrimidine-4,5-dione?
The InChIKey is RXWYDJGIPKMRIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N2O3S/c25-19-16-10-4-5-11-17(16)28-21-18(19)22(26)24(13-15-9-6-12-27-15)20(23-21)14-7-2-1-3-8-14/h4-6,9-12,14H,1-3,7-8,13H2.
What are the key properties of 2-cyclohexyl-3-(furan-2-ylmethyl)thiochromeno[2,3-d]pyrimidine-4,5-dione?
2-cyclohexyl-3-(furan-2-ylmethyl)thiochromeno[2,3-d]pyrimidine-4,5-dione has a molecular weight of 392.48 g/mol, XLogP of 4.66, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclohexyl-3-(furan-2-ylmethyl)thiochromeno[2,3-d]pyrimidine-4,5-dione is sourced from PubChem (CID 666915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).