3-[(2-amino-4-chlorophenyl)methyl]thieno[2,3-d]pyrimidin-4-one

C13H10ClN3OS — CID 55036937

IUPAC3-[(2-amino-4-chlorophenyl)methyl]thieno[2,3-d]pyrimidin-4-one
SMILESNc1cc(Cl)ccc1Cn1cnc2sccc2c1=O
InChIInChI=1S/C13H10ClN3OS/c14-9-2-1-8(11(15)5-9)6-17-7-16-12-10(13(17)18)3-4-19-12/h1-5,7H,6,15H2
InChIKeyGUOQRYYUEINOPI-UHFFFAOYSA-N
MW291.76 g/mol
LogP2.74
Rot. Bonds2

About 3-[(2-amino-4-chlorophenyl)methyl]thieno[2,3-d]pyrimidin-4-one

3-[(2-amino-4-chlorophenyl)methyl]thieno[2,3-d]pyrimidin-4-one (PubChem CID 55036937) has the molecular formula C13H10ClN3OS and a molecular weight of 291.76 g/mol. Its IUPAC name is 3-[(2-amino-4-chlorophenyl)methyl]thieno[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name3-[(2-amino-4-chlorophenyl)methyl]thieno[2,3-d]pyrimidin-4-one
PubChem CID55036937
Molecular FormulaC13H10ClN3OS
Molecular Weight291.76 g/mol
Exact Mass291.02
IUPAC Name3-[(2-amino-4-chlorophenyl)methyl]thieno[2,3-d]pyrimidin-4-one
SMILESNc1cc(Cl)ccc1Cn1cnc2sccc2c1=O
InChIInChI=1S/C13H10ClN3OS/c14-9-2-1-8(11(15)5-9)6-17-7-16-12-10(13(17)18)3-4-19-12/h1-5,7H,6,15H2
InChIKeyGUOQRYYUEINOPI-UHFFFAOYSA-N
XLogP2.74
TPSA60.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.76
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(2-amino-4-chlorophenyl)methyl]thieno[2,3-d]pyrimidin-4-one?
The IUPAC name of 3-[(2-amino-4-chlorophenyl)methyl]thieno[2,3-d]pyrimidin-4-one (CID 55036937) is 3-[(2-amino-4-chlorophenyl)methyl]thieno[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 3-[(2-amino-4-chlorophenyl)methyl]thieno[2,3-d]pyrimidin-4-one?
The canonical SMILES for 3-[(2-amino-4-chlorophenyl)methyl]thieno[2,3-d]pyrimidin-4-one is Nc1cc(Cl)ccc1Cn1cnc2sccc2c1=O.
What is the InChIKey of 3-[(2-amino-4-chlorophenyl)methyl]thieno[2,3-d]pyrimidin-4-one?
The InChIKey is GUOQRYYUEINOPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10ClN3OS/c14-9-2-1-8(11(15)5-9)6-17-7-16-12-10(13(17)18)3-4-19-12/h1-5,7H,6,15H2.
What are the key properties of 3-[(2-amino-4-chlorophenyl)methyl]thieno[2,3-d]pyrimidin-4-one?
3-[(2-amino-4-chlorophenyl)methyl]thieno[2,3-d]pyrimidin-4-one has a molecular weight of 291.76 g/mol, XLogP of 2.74, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-amino-4-chlorophenyl)methyl]thieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 55036937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).