1-[(3-fluorophenyl)methyl]-3-(3-methoxypropyl)thieno[3,2-d]pyrimidine-2,4-dione

C17H17FN2O3S — CID 6486352

IUPAC1-[(3-fluorophenyl)methyl]-3-(3-methoxypropyl)thieno[3,2-d]pyrimidine-2,4-dione
SMILESCOCCCn1c(=O)c2sccc2n(Cc2cccc(F)c2)c1=O
InChIInChI=1S/C17H17FN2O3S/c1-23-8-3-7-19-16(21)15-14(6-9-24-15)20(17(19)22)11-12-4-2-5-13(18)10-12/h2,4-6,9-10H,3,7-8,11H2,1H3
InChIKeyYZOJVCDTIAEKAF-UHFFFAOYSA-N
MW348.40 g/mol
LogP2.45
Rot. Bonds6

About 1-[(3-fluorophenyl)methyl]-3-(3-methoxypropyl)thieno[3,2-d]pyrimidine-2,4-dione

1-[(3-fluorophenyl)methyl]-3-(3-methoxypropyl)thieno[3,2-d]pyrimidine-2,4-dione (PubChem CID 6486352) has the molecular formula C17H17FN2O3S and a molecular weight of 348.40 g/mol. Its IUPAC name is 1-[(3-fluorophenyl)methyl]-3-(3-methoxypropyl)thieno[3,2-d]pyrimidine-2,4-dione.

Molecular Properties

Compound Name1-[(3-fluorophenyl)methyl]-3-(3-methoxypropyl)thieno[3,2-d]pyrimidine-2,4-dione
PubChem CID6486352
Molecular FormulaC17H17FN2O3S
Molecular Weight348.40 g/mol
Exact Mass348.09
IUPAC Name1-[(3-fluorophenyl)methyl]-3-(3-methoxypropyl)thieno[3,2-d]pyrimidine-2,4-dione
SMILESCOCCCn1c(=O)c2sccc2n(Cc2cccc(F)c2)c1=O
InChIInChI=1S/C17H17FN2O3S/c1-23-8-3-7-19-16(21)15-14(6-9-24-15)20(17(19)22)11-12-4-2-5-13(18)10-12/h2,4-6,9-10H,3,7-8,11H2,1H3
InChIKeyYZOJVCDTIAEKAF-UHFFFAOYSA-N
XLogP2.45
TPSA53.23 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.40
LogP ≤ 52.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(3-fluorophenyl)methyl]-3-(3-methoxypropyl)thieno[3,2-d]pyrimidine-2,4-dione?
The IUPAC name of 1-[(3-fluorophenyl)methyl]-3-(3-methoxypropyl)thieno[3,2-d]pyrimidine-2,4-dione (CID 6486352) is 1-[(3-fluorophenyl)methyl]-3-(3-methoxypropyl)thieno[3,2-d]pyrimidine-2,4-dione.
What is the SMILES notation for 1-[(3-fluorophenyl)methyl]-3-(3-methoxypropyl)thieno[3,2-d]pyrimidine-2,4-dione?
The canonical SMILES for 1-[(3-fluorophenyl)methyl]-3-(3-methoxypropyl)thieno[3,2-d]pyrimidine-2,4-dione is COCCCn1c(=O)c2sccc2n(Cc2cccc(F)c2)c1=O.
What is the InChIKey of 1-[(3-fluorophenyl)methyl]-3-(3-methoxypropyl)thieno[3,2-d]pyrimidine-2,4-dione?
The InChIKey is YZOJVCDTIAEKAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17FN2O3S/c1-23-8-3-7-19-16(21)15-14(6-9-24-15)20(17(19)22)11-12-4-2-5-13(18)10-12/h2,4-6,9-10H,3,7-8,11H2,1H3.
What are the key properties of 1-[(3-fluorophenyl)methyl]-3-(3-methoxypropyl)thieno[3,2-d]pyrimidine-2,4-dione?
1-[(3-fluorophenyl)methyl]-3-(3-methoxypropyl)thieno[3,2-d]pyrimidine-2,4-dione has a molecular weight of 348.40 g/mol, XLogP of 2.45, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-fluorophenyl)methyl]-3-(3-methoxypropyl)thieno[3,2-d]pyrimidine-2,4-dione is sourced from PubChem (CID 6486352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).