(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl (E)-3-(5-bromofuran-2-yl)prop-2-enoate

C14H9BrN2O4S — CID 135857758

IUPAC(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl (E)-3-(5-bromofuran-2-yl)prop-2-enoate
SMILESO=C(/C=C/c1ccc(Br)o1)OCc1nc2ccsc2c(=O)[nH]1
InChIInChI=1S/C14H9BrN2O4S/c15-10-3-1-8(21-10)2-4-12(18)20-7-11-16-9-5-6-22-13(9)14(19)17-11/h1-6H,7H2,(H,16,17,19)/b4-2+
InChIKeyZBYAFUVXGBOBGO-DUXPYHPUSA-N
MW381.21 g/mol
LogP3.10
Rot. Bonds4

About (4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl (E)-3-(5-bromofuran-2-yl)prop-2-enoate

(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl (E)-3-(5-bromofuran-2-yl)prop-2-enoate (PubChem CID 135857758) has the molecular formula C14H9BrN2O4S and a molecular weight of 381.21 g/mol. Its IUPAC name is (4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl (E)-3-(5-bromofuran-2-yl)prop-2-enoate.

Molecular Properties

Compound Name(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl (E)-3-(5-bromofuran-2-yl)prop-2-enoate
PubChem CID135857758
Molecular FormulaC14H9BrN2O4S
Molecular Weight381.21 g/mol
Exact Mass379.95
IUPAC Name(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl (E)-3-(5-bromofuran-2-yl)prop-2-enoate
SMILESO=C(/C=C/c1ccc(Br)o1)OCc1nc2ccsc2c(=O)[nH]1
InChIInChI=1S/C14H9BrN2O4S/c15-10-3-1-8(21-10)2-4-12(18)20-7-11-16-9-5-6-22-13(9)14(19)17-11/h1-6H,7H2,(H,16,17,19)/b4-2+
InChIKeyZBYAFUVXGBOBGO-DUXPYHPUSA-N
XLogP3.10
TPSA85.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.21
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl (E)-3-(5-bromofuran-2-yl)prop-2-enoate?
The IUPAC name of (4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl (E)-3-(5-bromofuran-2-yl)prop-2-enoate (CID 135857758) is (4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl (E)-3-(5-bromofuran-2-yl)prop-2-enoate.
What is the SMILES notation for (4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl (E)-3-(5-bromofuran-2-yl)prop-2-enoate?
The canonical SMILES for (4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl (E)-3-(5-bromofuran-2-yl)prop-2-enoate is O=C(/C=C/c1ccc(Br)o1)OCc1nc2ccsc2c(=O)[nH]1.
What is the InChIKey of (4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl (E)-3-(5-bromofuran-2-yl)prop-2-enoate?
The InChIKey is ZBYAFUVXGBOBGO-DUXPYHPUSA-N. The full InChI is InChI=1S/C14H9BrN2O4S/c15-10-3-1-8(21-10)2-4-12(18)20-7-11-16-9-5-6-22-13(9)14(19)17-11/h1-6H,7H2,(H,16,17,19)/b4-2+.
What are the key properties of (4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl (E)-3-(5-bromofuran-2-yl)prop-2-enoate?
(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl (E)-3-(5-bromofuran-2-yl)prop-2-enoate has a molecular weight of 381.21 g/mol, XLogP of 3.10, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl (E)-3-(5-bromofuran-2-yl)prop-2-enoate is sourced from PubChem (CID 135857758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).