butyl 2-(4-oxothieno[3,2-d]pyrimidin-3-yl)acetate

C12H14N2O3S — CID 54940897

IUPACbutyl 2-(4-oxothieno[3,2-d]pyrimidin-3-yl)acetate
SMILESCCCCOC(=O)Cn1cnc2ccsc2c1=O
InChIInChI=1S/C12H14N2O3S/c1-2-3-5-17-10(15)7-14-8-13-9-4-6-18-11(9)12(14)16/h4,6,8H,2-3,5,7H2,1H3
InChIKeyGTLLVHZXQSTOER-UHFFFAOYSA-N
MW266.32 g/mol
LogP1.80
Rot. Bonds5

About butyl 2-(4-oxothieno[3,2-d]pyrimidin-3-yl)acetate

butyl 2-(4-oxothieno[3,2-d]pyrimidin-3-yl)acetate (PubChem CID 54940897) has the molecular formula C12H14N2O3S and a molecular weight of 266.32 g/mol. Its IUPAC name is butyl 2-(4-oxothieno[3,2-d]pyrimidin-3-yl)acetate.

Molecular Properties

Compound Namebutyl 2-(4-oxothieno[3,2-d]pyrimidin-3-yl)acetate
PubChem CID54940897
Molecular FormulaC12H14N2O3S
Molecular Weight266.32 g/mol
Exact Mass266.07
IUPAC Namebutyl 2-(4-oxothieno[3,2-d]pyrimidin-3-yl)acetate
SMILESCCCCOC(=O)Cn1cnc2ccsc2c1=O
InChIInChI=1S/C12H14N2O3S/c1-2-3-5-17-10(15)7-14-8-13-9-4-6-18-11(9)12(14)16/h4,6,8H,2-3,5,7H2,1H3
InChIKeyGTLLVHZXQSTOER-UHFFFAOYSA-N
XLogP1.80
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.32
LogP ≤ 51.80
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 butyl 2-(4-oxothieno[3,2-d]pyrimidin-3-yl)acetate?
The IUPAC name of butyl 2-(4-oxothieno[3,2-d]pyrimidin-3-yl)acetate (CID 54940897) is butyl 2-(4-oxothieno[3,2-d]pyrimidin-3-yl)acetate.
What is the SMILES notation for butyl 2-(4-oxothieno[3,2-d]pyrimidin-3-yl)acetate?
The canonical SMILES for butyl 2-(4-oxothieno[3,2-d]pyrimidin-3-yl)acetate is CCCCOC(=O)Cn1cnc2ccsc2c1=O.
What is the InChIKey of butyl 2-(4-oxothieno[3,2-d]pyrimidin-3-yl)acetate?
The InChIKey is GTLLVHZXQSTOER-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O3S/c1-2-3-5-17-10(15)7-14-8-13-9-4-6-18-11(9)12(14)16/h4,6,8H,2-3,5,7H2,1H3.
What are the key properties of butyl 2-(4-oxothieno[3,2-d]pyrimidin-3-yl)acetate?
butyl 2-(4-oxothieno[3,2-d]pyrimidin-3-yl)acetate has a molecular weight of 266.32 g/mol, XLogP of 1.80, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 2-(4-oxothieno[3,2-d]pyrimidin-3-yl)acetate is sourced from PubChem (CID 54940897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).