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

C19H16N2O3S — CID 665952

IUPAC3-(furan-2-ylmethyl)-2-propylthiochromeno[2,3-d]pyrimidine-4,5-dione
SMILESCCCc1nc2sc3ccccc3c(=O)c2c(=O)n1Cc1ccco1
InChIInChI=1S/C19H16N2O3S/c1-2-6-15-20-18-16(17(22)13-8-3-4-9-14(13)25-18)19(23)21(15)11-12-7-5-10-24-12/h3-5,7-10H,2,6,11H2,1H3
InChIKeyXCPXLPAJFDXQSJ-UHFFFAOYSA-N
MW352.41 g/mol
LogP3.57
Rot. Bonds4

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

3-(furan-2-ylmethyl)-2-propylthiochromeno[2,3-d]pyrimidine-4,5-dione (PubChem CID 665952) has the molecular formula C19H16N2O3S and a molecular weight of 352.41 g/mol. Its IUPAC name is 3-(furan-2-ylmethyl)-2-propylthiochromeno[2,3-d]pyrimidine-4,5-dione.

Molecular Properties

Compound Name3-(furan-2-ylmethyl)-2-propylthiochromeno[2,3-d]pyrimidine-4,5-dione
PubChem CID665952
Molecular FormulaC19H16N2O3S
Molecular Weight352.41 g/mol
Exact Mass352.09
IUPAC Name3-(furan-2-ylmethyl)-2-propylthiochromeno[2,3-d]pyrimidine-4,5-dione
SMILESCCCc1nc2sc3ccccc3c(=O)c2c(=O)n1Cc1ccco1
InChIInChI=1S/C19H16N2O3S/c1-2-6-15-20-18-16(17(22)13-8-3-4-9-14(13)25-18)19(23)21(15)11-12-7-5-10-24-12/h3-5,7-10H,2,6,11H2,1H3
InChIKeyXCPXLPAJFDXQSJ-UHFFFAOYSA-N
XLogP3.57
TPSA65.10 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.41
LogP ≤ 53.57
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 3-(furan-2-ylmethyl)-2-propylthiochromeno[2,3-d]pyrimidine-4,5-dione?
The IUPAC name of 3-(furan-2-ylmethyl)-2-propylthiochromeno[2,3-d]pyrimidine-4,5-dione (CID 665952) is 3-(furan-2-ylmethyl)-2-propylthiochromeno[2,3-d]pyrimidine-4,5-dione.
What is the SMILES notation for 3-(furan-2-ylmethyl)-2-propylthiochromeno[2,3-d]pyrimidine-4,5-dione?
The canonical SMILES for 3-(furan-2-ylmethyl)-2-propylthiochromeno[2,3-d]pyrimidine-4,5-dione is CCCc1nc2sc3ccccc3c(=O)c2c(=O)n1Cc1ccco1.
What is the InChIKey of 3-(furan-2-ylmethyl)-2-propylthiochromeno[2,3-d]pyrimidine-4,5-dione?
The InChIKey is XCPXLPAJFDXQSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16N2O3S/c1-2-6-15-20-18-16(17(22)13-8-3-4-9-14(13)25-18)19(23)21(15)11-12-7-5-10-24-12/h3-5,7-10H,2,6,11H2,1H3.
What are the key properties of 3-(furan-2-ylmethyl)-2-propylthiochromeno[2,3-d]pyrimidine-4,5-dione?
3-(furan-2-ylmethyl)-2-propylthiochromeno[2,3-d]pyrimidine-4,5-dione has a molecular weight of 352.41 g/mol, XLogP of 3.57, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(furan-2-ylmethyl)-2-propylthiochromeno[2,3-d]pyrimidine-4,5-dione is sourced from PubChem (CID 665952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).