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

C17H18N2O3S — CID 6486358

IUPAC1-benzyl-3-(3-methoxypropyl)thieno[3,2-d]pyrimidine-2,4-dione
SMILESCOCCCn1c(=O)c2sccc2n(Cc2ccccc2)c1=O
InChIInChI=1S/C17H18N2O3S/c1-22-10-5-9-18-16(20)15-14(8-11-23-15)19(17(18)21)12-13-6-3-2-4-7-13/h2-4,6-8,11H,5,9-10,12H2,1H3
InChIKeyNUHUNWLKOLNKTG-UHFFFAOYSA-N
MW330.41 g/mol
LogP2.31
Rot. Bonds6

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

1-benzyl-3-(3-methoxypropyl)thieno[3,2-d]pyrimidine-2,4-dione (PubChem CID 6486358) has the molecular formula C17H18N2O3S and a molecular weight of 330.41 g/mol. Its IUPAC name is 1-benzyl-3-(3-methoxypropyl)thieno[3,2-d]pyrimidine-2,4-dione.

Molecular Properties

Compound Name1-benzyl-3-(3-methoxypropyl)thieno[3,2-d]pyrimidine-2,4-dione
PubChem CID6486358
Molecular FormulaC17H18N2O3S
Molecular Weight330.41 g/mol
Exact Mass330.10
IUPAC Name1-benzyl-3-(3-methoxypropyl)thieno[3,2-d]pyrimidine-2,4-dione
SMILESCOCCCn1c(=O)c2sccc2n(Cc2ccccc2)c1=O
InChIInChI=1S/C17H18N2O3S/c1-22-10-5-9-18-16(20)15-14(8-11-23-15)19(17(18)21)12-13-6-3-2-4-7-13/h2-4,6-8,11H,5,9-10,12H2,1H3
InChIKeyNUHUNWLKOLNKTG-UHFFFAOYSA-N
XLogP2.31
TPSA53.23 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.41
LogP ≤ 52.31
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-benzyl-3-(3-methoxypropyl)thieno[3,2-d]pyrimidine-2,4-dione?
The IUPAC name of 1-benzyl-3-(3-methoxypropyl)thieno[3,2-d]pyrimidine-2,4-dione (CID 6486358) is 1-benzyl-3-(3-methoxypropyl)thieno[3,2-d]pyrimidine-2,4-dione.
What is the SMILES notation for 1-benzyl-3-(3-methoxypropyl)thieno[3,2-d]pyrimidine-2,4-dione?
The canonical SMILES for 1-benzyl-3-(3-methoxypropyl)thieno[3,2-d]pyrimidine-2,4-dione is COCCCn1c(=O)c2sccc2n(Cc2ccccc2)c1=O.
What is the InChIKey of 1-benzyl-3-(3-methoxypropyl)thieno[3,2-d]pyrimidine-2,4-dione?
The InChIKey is NUHUNWLKOLNKTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2O3S/c1-22-10-5-9-18-16(20)15-14(8-11-23-15)19(17(18)21)12-13-6-3-2-4-7-13/h2-4,6-8,11H,5,9-10,12H2,1H3.
What are the key properties of 1-benzyl-3-(3-methoxypropyl)thieno[3,2-d]pyrimidine-2,4-dione?
1-benzyl-3-(3-methoxypropyl)thieno[3,2-d]pyrimidine-2,4-dione has a molecular weight of 330.41 g/mol, XLogP of 2.31, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-(3-methoxypropyl)thieno[3,2-d]pyrimidine-2,4-dione is sourced from PubChem (CID 6486358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).