ethyl 2-(cyclopenten-1-ylmethyl)-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate

C15H16N2O3S — CID 69073069

IUPACethyl 2-(cyclopenten-1-ylmethyl)-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate
SMILESCCOC(=O)c1cc2c(=O)[nH]c(CC3=CCCC3)nc2s1
InChIInChI=1S/C15H16N2O3S/c1-2-20-15(19)11-8-10-13(18)16-12(17-14(10)21-11)7-9-5-3-4-6-9/h5,8H,2-4,6-7H2,1H3,(H,16,17,18)
InChIKeyMZGURVSJSRQEEB-UHFFFAOYSA-N
MW304.37 g/mol
LogP2.81
Rot. Bonds4

About ethyl 2-(cyclopenten-1-ylmethyl)-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate

ethyl 2-(cyclopenten-1-ylmethyl)-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate (PubChem CID 69073069) has the molecular formula C15H16N2O3S and a molecular weight of 304.37 g/mol. Its IUPAC name is ethyl 2-(cyclopenten-1-ylmethyl)-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate.

Molecular Properties

Compound Nameethyl 2-(cyclopenten-1-ylmethyl)-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate
PubChem CID69073069
Molecular FormulaC15H16N2O3S
Molecular Weight304.37 g/mol
Exact Mass304.09
IUPAC Nameethyl 2-(cyclopenten-1-ylmethyl)-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate
SMILESCCOC(=O)c1cc2c(=O)[nH]c(CC3=CCCC3)nc2s1
InChIInChI=1S/C15H16N2O3S/c1-2-20-15(19)11-8-10-13(18)16-12(17-14(10)21-11)7-9-5-3-4-6-9/h5,8H,2-4,6-7H2,1H3,(H,16,17,18)
InChIKeyMZGURVSJSRQEEB-UHFFFAOYSA-N
XLogP2.81
TPSA72.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.37
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(cyclopenten-1-ylmethyl)-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate?
The IUPAC name of ethyl 2-(cyclopenten-1-ylmethyl)-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate (CID 69073069) is ethyl 2-(cyclopenten-1-ylmethyl)-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate.
What is the SMILES notation for ethyl 2-(cyclopenten-1-ylmethyl)-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate?
The canonical SMILES for ethyl 2-(cyclopenten-1-ylmethyl)-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate is CCOC(=O)c1cc2c(=O)[nH]c(CC3=CCCC3)nc2s1.
What is the InChIKey of ethyl 2-(cyclopenten-1-ylmethyl)-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate?
The InChIKey is MZGURVSJSRQEEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N2O3S/c1-2-20-15(19)11-8-10-13(18)16-12(17-14(10)21-11)7-9-5-3-4-6-9/h5,8H,2-4,6-7H2,1H3,(H,16,17,18).
What are the key properties of ethyl 2-(cyclopenten-1-ylmethyl)-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate?
ethyl 2-(cyclopenten-1-ylmethyl)-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate has a molecular weight of 304.37 g/mol, XLogP of 2.81, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(cyclopenten-1-ylmethyl)-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate is sourced from PubChem (CID 69073069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).