2-[(2,2-dichlorocyclopropyl)methoxy]-3-propylthieno[2,3-d]pyrimidin-4-one

C13H14Cl2N2O2S — CID 11056694

IUPAC2-[(2,2-dichlorocyclopropyl)methoxy]-3-propylthieno[2,3-d]pyrimidin-4-one
SMILESCCCn1c(OCC2CC2(Cl)Cl)nc2sccc2c1=O
InChIInChI=1S/C13H14Cl2N2O2S/c1-2-4-17-11(18)9-3-5-20-10(9)16-12(17)19-7-8-6-13(8,14)15/h3,5,8H,2,4,6-7H2,1H3
InChIKeyFYHNKDRUJNSPNG-UHFFFAOYSA-N
MW333.24 g/mol
LogP3.44
Rot. Bonds5

About 2-[(2,2-dichlorocyclopropyl)methoxy]-3-propylthieno[2,3-d]pyrimidin-4-one

2-[(2,2-dichlorocyclopropyl)methoxy]-3-propylthieno[2,3-d]pyrimidin-4-one (PubChem CID 11056694) has the molecular formula C13H14Cl2N2O2S and a molecular weight of 333.24 g/mol. Its IUPAC name is 2-[(2,2-dichlorocyclopropyl)methoxy]-3-propylthieno[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-[(2,2-dichlorocyclopropyl)methoxy]-3-propylthieno[2,3-d]pyrimidin-4-one
PubChem CID11056694
Molecular FormulaC13H14Cl2N2O2S
Molecular Weight333.24 g/mol
Exact Mass332.02
IUPAC Name2-[(2,2-dichlorocyclopropyl)methoxy]-3-propylthieno[2,3-d]pyrimidin-4-one
SMILESCCCn1c(OCC2CC2(Cl)Cl)nc2sccc2c1=O
InChIInChI=1S/C13H14Cl2N2O2S/c1-2-4-17-11(18)9-3-5-20-10(9)16-12(17)19-7-8-6-13(8,14)15/h3,5,8H,2,4,6-7H2,1H3
InChIKeyFYHNKDRUJNSPNG-UHFFFAOYSA-N
XLogP3.44
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.24
LogP ≤ 53.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(2,2-dichlorocyclopropyl)methoxy]-3-propylthieno[2,3-d]pyrimidin-4-one?
The IUPAC name of 2-[(2,2-dichlorocyclopropyl)methoxy]-3-propylthieno[2,3-d]pyrimidin-4-one (CID 11056694) is 2-[(2,2-dichlorocyclopropyl)methoxy]-3-propylthieno[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 2-[(2,2-dichlorocyclopropyl)methoxy]-3-propylthieno[2,3-d]pyrimidin-4-one?
The canonical SMILES for 2-[(2,2-dichlorocyclopropyl)methoxy]-3-propylthieno[2,3-d]pyrimidin-4-one is CCCn1c(OCC2CC2(Cl)Cl)nc2sccc2c1=O.
What is the InChIKey of 2-[(2,2-dichlorocyclopropyl)methoxy]-3-propylthieno[2,3-d]pyrimidin-4-one?
The InChIKey is FYHNKDRUJNSPNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14Cl2N2O2S/c1-2-4-17-11(18)9-3-5-20-10(9)16-12(17)19-7-8-6-13(8,14)15/h3,5,8H,2,4,6-7H2,1H3.
What are the key properties of 2-[(2,2-dichlorocyclopropyl)methoxy]-3-propylthieno[2,3-d]pyrimidin-4-one?
2-[(2,2-dichlorocyclopropyl)methoxy]-3-propylthieno[2,3-d]pyrimidin-4-one has a molecular weight of 333.24 g/mol, XLogP of 3.44, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,2-dichlorocyclopropyl)methoxy]-3-propylthieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 11056694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).