3-(4-chlorophenyl)-2-[(E)-2-(5-nitrofuran-2-yl)ethenyl]thieno[3,2-d]pyrimidin-4-one

C18H10ClN3O4S — CID 155512475

IUPAC3-(4-chlorophenyl)-2-[(E)-2-(5-nitrofuran-2-yl)ethenyl]thieno[3,2-d]pyrimidin-4-one
SMILESO=c1c2sccc2nc(/C=C/c2ccc([N+](=O)[O-])o2)n1-c1ccc(Cl)cc1
InChIInChI=1S/C18H10ClN3O4S/c19-11-1-3-12(4-2-11)21-15(20-14-9-10-27-17(14)18(21)23)7-5-13-6-8-16(26-13)22(24)25/h1-10H/b7-5+
InChIKeyGIVOJBJSGLIWFK-FNORWQNLSA-N
MW399.82 g/mol
LogP4.77
Rot. Bonds4

About 3-(4-chlorophenyl)-2-[(E)-2-(5-nitrofuran-2-yl)ethenyl]thieno[3,2-d]pyrimidin-4-one

3-(4-chlorophenyl)-2-[(E)-2-(5-nitrofuran-2-yl)ethenyl]thieno[3,2-d]pyrimidin-4-one (PubChem CID 155512475) has the molecular formula C18H10ClN3O4S and a molecular weight of 399.82 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-2-[(E)-2-(5-nitrofuran-2-yl)ethenyl]thieno[3,2-d]pyrimidin-4-one.

Molecular Properties

Compound Name3-(4-chlorophenyl)-2-[(E)-2-(5-nitrofuran-2-yl)ethenyl]thieno[3,2-d]pyrimidin-4-one
PubChem CID155512475
Molecular FormulaC18H10ClN3O4S
Molecular Weight399.82 g/mol
Exact Mass399.01
IUPAC Name3-(4-chlorophenyl)-2-[(E)-2-(5-nitrofuran-2-yl)ethenyl]thieno[3,2-d]pyrimidin-4-one
SMILESO=c1c2sccc2nc(/C=C/c2ccc([N+](=O)[O-])o2)n1-c1ccc(Cl)cc1
InChIInChI=1S/C18H10ClN3O4S/c19-11-1-3-12(4-2-11)21-15(20-14-9-10-27-17(14)18(21)23)7-5-13-6-8-16(26-13)22(24)25/h1-10H/b7-5+
InChIKeyGIVOJBJSGLIWFK-FNORWQNLSA-N
XLogP4.77
TPSA91.17 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.82
LogP ≤ 54.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)-2-[(E)-2-(5-nitrofuran-2-yl)ethenyl]thieno[3,2-d]pyrimidin-4-one?
The IUPAC name of 3-(4-chlorophenyl)-2-[(E)-2-(5-nitrofuran-2-yl)ethenyl]thieno[3,2-d]pyrimidin-4-one (CID 155512475) is 3-(4-chlorophenyl)-2-[(E)-2-(5-nitrofuran-2-yl)ethenyl]thieno[3,2-d]pyrimidin-4-one.
What is the SMILES notation for 3-(4-chlorophenyl)-2-[(E)-2-(5-nitrofuran-2-yl)ethenyl]thieno[3,2-d]pyrimidin-4-one?
The canonical SMILES for 3-(4-chlorophenyl)-2-[(E)-2-(5-nitrofuran-2-yl)ethenyl]thieno[3,2-d]pyrimidin-4-one is O=c1c2sccc2nc(/C=C/c2ccc([N+](=O)[O-])o2)n1-c1ccc(Cl)cc1.
What is the InChIKey of 3-(4-chlorophenyl)-2-[(E)-2-(5-nitrofuran-2-yl)ethenyl]thieno[3,2-d]pyrimidin-4-one?
The InChIKey is GIVOJBJSGLIWFK-FNORWQNLSA-N. The full InChI is InChI=1S/C18H10ClN3O4S/c19-11-1-3-12(4-2-11)21-15(20-14-9-10-27-17(14)18(21)23)7-5-13-6-8-16(26-13)22(24)25/h1-10H/b7-5+.
What are the key properties of 3-(4-chlorophenyl)-2-[(E)-2-(5-nitrofuran-2-yl)ethenyl]thieno[3,2-d]pyrimidin-4-one?
3-(4-chlorophenyl)-2-[(E)-2-(5-nitrofuran-2-yl)ethenyl]thieno[3,2-d]pyrimidin-4-one has a molecular weight of 399.82 g/mol, XLogP of 4.77, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)-2-[(E)-2-(5-nitrofuran-2-yl)ethenyl]thieno[3,2-d]pyrimidin-4-one is sourced from PubChem (CID 155512475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).