butyl 2-[[5-(4-fluorophenyl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]sulfanyl]acetate

C18H17FN2O3S2 — CID 18224839

IUPACbutyl 2-[[5-(4-fluorophenyl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]sulfanyl]acetate
SMILESCCCCOC(=O)CSc1nc2scc(-c3ccc(F)cc3)c2c(=O)[nH]1
InChIInChI=1S/C18H17FN2O3S2/c1-2-3-8-24-14(22)10-26-18-20-16(23)15-13(9-25-17(15)21-18)11-4-6-12(19)7-5-11/h4-7,9H,2-3,8,10H2,1H3,(H,20,21,23)
InChIKeyVLLVQLPWPAFRBJ-UHFFFAOYSA-N
MW392.48 g/mol
LogP4.23
Rot. Bonds7

About butyl 2-[[5-(4-fluorophenyl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]sulfanyl]acetate

butyl 2-[[5-(4-fluorophenyl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]sulfanyl]acetate (PubChem CID 18224839) has the molecular formula C18H17FN2O3S2 and a molecular weight of 392.48 g/mol. Its IUPAC name is butyl 2-[[5-(4-fluorophenyl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]sulfanyl]acetate.

Molecular Properties

Compound Namebutyl 2-[[5-(4-fluorophenyl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]sulfanyl]acetate
PubChem CID18224839
Molecular FormulaC18H17FN2O3S2
Molecular Weight392.48 g/mol
Exact Mass392.07
IUPAC Namebutyl 2-[[5-(4-fluorophenyl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]sulfanyl]acetate
SMILESCCCCOC(=O)CSc1nc2scc(-c3ccc(F)cc3)c2c(=O)[nH]1
InChIInChI=1S/C18H17FN2O3S2/c1-2-3-8-24-14(22)10-26-18-20-16(23)15-13(9-25-17(15)21-18)11-4-6-12(19)7-5-11/h4-7,9H,2-3,8,10H2,1H3,(H,20,21,23)
InChIKeyVLLVQLPWPAFRBJ-UHFFFAOYSA-N
XLogP4.23
TPSA72.05 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.48
LogP ≤ 54.23
H-Bond Donors ≤ 51
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-[[5-(4-fluorophenyl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]sulfanyl]acetate?
The IUPAC name of butyl 2-[[5-(4-fluorophenyl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]sulfanyl]acetate (CID 18224839) is butyl 2-[[5-(4-fluorophenyl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]sulfanyl]acetate.
What is the SMILES notation for butyl 2-[[5-(4-fluorophenyl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]sulfanyl]acetate?
The canonical SMILES for butyl 2-[[5-(4-fluorophenyl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]sulfanyl]acetate is CCCCOC(=O)CSc1nc2scc(-c3ccc(F)cc3)c2c(=O)[nH]1.
What is the InChIKey of butyl 2-[[5-(4-fluorophenyl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]sulfanyl]acetate?
The InChIKey is VLLVQLPWPAFRBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17FN2O3S2/c1-2-3-8-24-14(22)10-26-18-20-16(23)15-13(9-25-17(15)21-18)11-4-6-12(19)7-5-11/h4-7,9H,2-3,8,10H2,1H3,(H,20,21,23).
What are the key properties of butyl 2-[[5-(4-fluorophenyl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]sulfanyl]acetate?
butyl 2-[[5-(4-fluorophenyl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]sulfanyl]acetate has a molecular weight of 392.48 g/mol, XLogP of 4.23, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 2-[[5-(4-fluorophenyl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]sulfanyl]acetate is sourced from PubChem (CID 18224839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).