(4-oxo-6-propyl-3H-thieno[2,3-d]pyrimidin-2-yl)methyl benzoate

C17H16N2O3S — CID 58334379

IUPAC(4-oxo-6-propyl-3H-thieno[2,3-d]pyrimidin-2-yl)methyl benzoate
SMILESCCCc1cc2c(=O)[nH]c(COC(=O)c3ccccc3)nc2s1
InChIInChI=1S/C17H16N2O3S/c1-2-6-12-9-13-15(20)18-14(19-16(13)23-12)10-22-17(21)11-7-4-3-5-8-11/h3-5,7-9H,2,6,10H2,1H3,(H,18,19,20)
InChIKeyJESHLUDVCNUABL-UHFFFAOYSA-N
MW328.39 g/mol
LogP3.29
Rot. Bonds5

About (4-oxo-6-propyl-3H-thieno[2,3-d]pyrimidin-2-yl)methyl benzoate

(4-oxo-6-propyl-3H-thieno[2,3-d]pyrimidin-2-yl)methyl benzoate (PubChem CID 58334379) has the molecular formula C17H16N2O3S and a molecular weight of 328.39 g/mol. Its IUPAC name is (4-oxo-6-propyl-3H-thieno[2,3-d]pyrimidin-2-yl)methyl benzoate.

Molecular Properties

Compound Name(4-oxo-6-propyl-3H-thieno[2,3-d]pyrimidin-2-yl)methyl benzoate
PubChem CID58334379
Molecular FormulaC17H16N2O3S
Molecular Weight328.39 g/mol
Exact Mass328.09
IUPAC Name(4-oxo-6-propyl-3H-thieno[2,3-d]pyrimidin-2-yl)methyl benzoate
SMILESCCCc1cc2c(=O)[nH]c(COC(=O)c3ccccc3)nc2s1
InChIInChI=1S/C17H16N2O3S/c1-2-6-12-9-13-15(20)18-14(19-16(13)23-12)10-22-17(21)11-7-4-3-5-8-11/h3-5,7-9H,2,6,10H2,1H3,(H,18,19,20)
InChIKeyJESHLUDVCNUABL-UHFFFAOYSA-N
XLogP3.29
TPSA72.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.39
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (4-oxo-6-propyl-3H-thieno[2,3-d]pyrimidin-2-yl)methyl benzoate?
The IUPAC name of (4-oxo-6-propyl-3H-thieno[2,3-d]pyrimidin-2-yl)methyl benzoate (CID 58334379) is (4-oxo-6-propyl-3H-thieno[2,3-d]pyrimidin-2-yl)methyl benzoate.
What is the SMILES notation for (4-oxo-6-propyl-3H-thieno[2,3-d]pyrimidin-2-yl)methyl benzoate?
The canonical SMILES for (4-oxo-6-propyl-3H-thieno[2,3-d]pyrimidin-2-yl)methyl benzoate is CCCc1cc2c(=O)[nH]c(COC(=O)c3ccccc3)nc2s1.
What is the InChIKey of (4-oxo-6-propyl-3H-thieno[2,3-d]pyrimidin-2-yl)methyl benzoate?
The InChIKey is JESHLUDVCNUABL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N2O3S/c1-2-6-12-9-13-15(20)18-14(19-16(13)23-12)10-22-17(21)11-7-4-3-5-8-11/h3-5,7-9H,2,6,10H2,1H3,(H,18,19,20).
What are the key properties of (4-oxo-6-propyl-3H-thieno[2,3-d]pyrimidin-2-yl)methyl benzoate?
(4-oxo-6-propyl-3H-thieno[2,3-d]pyrimidin-2-yl)methyl benzoate has a molecular weight of 328.39 g/mol, XLogP of 3.29, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-oxo-6-propyl-3H-thieno[2,3-d]pyrimidin-2-yl)methyl benzoate is sourced from PubChem (CID 58334379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).