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

C19H20N2O3S — CID 6486356

IUPAC1-[(4-ethenylphenyl)methyl]-3-(3-methoxypropyl)thieno[3,2-d]pyrimidine-2,4-dione
SMILESC=Cc1ccc(Cn2c(=O)n(CCCOC)c(=O)c3sccc32)cc1
InChIInChI=1S/C19H20N2O3S/c1-3-14-5-7-15(8-6-14)13-21-16-9-12-25-17(16)18(22)20(19(21)23)10-4-11-24-2/h3,5-9,12H,1,4,10-11,13H2,2H3
InChIKeyHCUWIOOQAVWBQF-UHFFFAOYSA-N
MW356.45 g/mol
LogP2.95
Rot. Bonds7

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

1-[(4-ethenylphenyl)methyl]-3-(3-methoxypropyl)thieno[3,2-d]pyrimidine-2,4-dione (PubChem CID 6486356) has the molecular formula C19H20N2O3S and a molecular weight of 356.45 g/mol. Its IUPAC name is 1-[(4-ethenylphenyl)methyl]-3-(3-methoxypropyl)thieno[3,2-d]pyrimidine-2,4-dione.

Molecular Properties

Compound Name1-[(4-ethenylphenyl)methyl]-3-(3-methoxypropyl)thieno[3,2-d]pyrimidine-2,4-dione
PubChem CID6486356
Molecular FormulaC19H20N2O3S
Molecular Weight356.45 g/mol
Exact Mass356.12
IUPAC Name1-[(4-ethenylphenyl)methyl]-3-(3-methoxypropyl)thieno[3,2-d]pyrimidine-2,4-dione
SMILESC=Cc1ccc(Cn2c(=O)n(CCCOC)c(=O)c3sccc32)cc1
InChIInChI=1S/C19H20N2O3S/c1-3-14-5-7-15(8-6-14)13-21-16-9-12-25-17(16)18(22)20(19(21)23)10-4-11-24-2/h3,5-9,12H,1,4,10-11,13H2,2H3
InChIKeyHCUWIOOQAVWBQF-UHFFFAOYSA-N
XLogP2.95
TPSA53.23 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.45
LogP ≤ 52.95
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-[(4-ethenylphenyl)methyl]-3-(3-methoxypropyl)thieno[3,2-d]pyrimidine-2,4-dione?
The IUPAC name of 1-[(4-ethenylphenyl)methyl]-3-(3-methoxypropyl)thieno[3,2-d]pyrimidine-2,4-dione (CID 6486356) is 1-[(4-ethenylphenyl)methyl]-3-(3-methoxypropyl)thieno[3,2-d]pyrimidine-2,4-dione.
What is the SMILES notation for 1-[(4-ethenylphenyl)methyl]-3-(3-methoxypropyl)thieno[3,2-d]pyrimidine-2,4-dione?
The canonical SMILES for 1-[(4-ethenylphenyl)methyl]-3-(3-methoxypropyl)thieno[3,2-d]pyrimidine-2,4-dione is C=Cc1ccc(Cn2c(=O)n(CCCOC)c(=O)c3sccc32)cc1.
What is the InChIKey of 1-[(4-ethenylphenyl)methyl]-3-(3-methoxypropyl)thieno[3,2-d]pyrimidine-2,4-dione?
The InChIKey is HCUWIOOQAVWBQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N2O3S/c1-3-14-5-7-15(8-6-14)13-21-16-9-12-25-17(16)18(22)20(19(21)23)10-4-11-24-2/h3,5-9,12H,1,4,10-11,13H2,2H3.
What are the key properties of 1-[(4-ethenylphenyl)methyl]-3-(3-methoxypropyl)thieno[3,2-d]pyrimidine-2,4-dione?
1-[(4-ethenylphenyl)methyl]-3-(3-methoxypropyl)thieno[3,2-d]pyrimidine-2,4-dione has a molecular weight of 356.45 g/mol, XLogP of 2.95, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-ethenylphenyl)methyl]-3-(3-methoxypropyl)thieno[3,2-d]pyrimidine-2,4-dione is sourced from PubChem (CID 6486356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).