[2-[(3-chlorophenyl)methyl]-4-oxo-3H-thieno[2,3-d]pyrimidin-6-yl]phosphonic acid

C13H10ClN2O4PS — CID 66586548

IUPAC[2-[(3-chlorophenyl)methyl]-4-oxo-3H-thieno[2,3-d]pyrimidin-6-yl]phosphonic acid
SMILESO=c1[nH]c(Cc2cccc(Cl)c2)nc2sc(P(=O)(O)O)cc12
InChIInChI=1S/C13H10ClN2O4PS/c14-8-3-1-2-7(4-8)5-10-15-12(17)9-6-11(21(18,19)20)22-13(9)16-10/h1-4,6H,5H2,(H,15,16,17)(H2,18,19,20)
InChIKeyCGRXMRSBXXIGOV-UHFFFAOYSA-N
MW356.73 g/mol
LogP2.03
Rot. Bonds3

About [2-[(3-chlorophenyl)methyl]-4-oxo-3H-thieno[2,3-d]pyrimidin-6-yl]phosphonic acid

[2-[(3-chlorophenyl)methyl]-4-oxo-3H-thieno[2,3-d]pyrimidin-6-yl]phosphonic acid (PubChem CID 66586548) has the molecular formula C13H10ClN2O4PS and a molecular weight of 356.73 g/mol. Its IUPAC name is [2-[(3-chlorophenyl)methyl]-4-oxo-3H-thieno[2,3-d]pyrimidin-6-yl]phosphonic acid.

Molecular Properties

Compound Name[2-[(3-chlorophenyl)methyl]-4-oxo-3H-thieno[2,3-d]pyrimidin-6-yl]phosphonic acid
PubChem CID66586548
Molecular FormulaC13H10ClN2O4PS
Molecular Weight356.73 g/mol
Exact Mass355.98
IUPAC Name[2-[(3-chlorophenyl)methyl]-4-oxo-3H-thieno[2,3-d]pyrimidin-6-yl]phosphonic acid
SMILESO=c1[nH]c(Cc2cccc(Cl)c2)nc2sc(P(=O)(O)O)cc12
InChIInChI=1S/C13H10ClN2O4PS/c14-8-3-1-2-7(4-8)5-10-15-12(17)9-6-11(21(18,19)20)22-13(9)16-10/h1-4,6H,5H2,(H,15,16,17)(H2,18,19,20)
InChIKeyCGRXMRSBXXIGOV-UHFFFAOYSA-N
XLogP2.03
TPSA103.28 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.73
LogP ≤ 52.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-[(3-chlorophenyl)methyl]-4-oxo-3H-thieno[2,3-d]pyrimidin-6-yl]phosphonic acid?
The IUPAC name of [2-[(3-chlorophenyl)methyl]-4-oxo-3H-thieno[2,3-d]pyrimidin-6-yl]phosphonic acid (CID 66586548) is [2-[(3-chlorophenyl)methyl]-4-oxo-3H-thieno[2,3-d]pyrimidin-6-yl]phosphonic acid.
What is the SMILES notation for [2-[(3-chlorophenyl)methyl]-4-oxo-3H-thieno[2,3-d]pyrimidin-6-yl]phosphonic acid?
The canonical SMILES for [2-[(3-chlorophenyl)methyl]-4-oxo-3H-thieno[2,3-d]pyrimidin-6-yl]phosphonic acid is O=c1[nH]c(Cc2cccc(Cl)c2)nc2sc(P(=O)(O)O)cc12.
What is the InChIKey of [2-[(3-chlorophenyl)methyl]-4-oxo-3H-thieno[2,3-d]pyrimidin-6-yl]phosphonic acid?
The InChIKey is CGRXMRSBXXIGOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10ClN2O4PS/c14-8-3-1-2-7(4-8)5-10-15-12(17)9-6-11(21(18,19)20)22-13(9)16-10/h1-4,6H,5H2,(H,15,16,17)(H2,18,19,20).
What are the key properties of [2-[(3-chlorophenyl)methyl]-4-oxo-3H-thieno[2,3-d]pyrimidin-6-yl]phosphonic acid?
[2-[(3-chlorophenyl)methyl]-4-oxo-3H-thieno[2,3-d]pyrimidin-6-yl]phosphonic acid has a molecular weight of 356.73 g/mol, XLogP of 2.03, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(3-chlorophenyl)methyl]-4-oxo-3H-thieno[2,3-d]pyrimidin-6-yl]phosphonic acid is sourced from PubChem (CID 66586548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).