2-[(4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)methyl]benzoic acid

C20H14N2O3S — CID 2328661

IUPAC2-[(4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)methyl]benzoic acid
SMILESO=C(O)c1ccccc1Cc1nc2scc(-c3ccccc3)c2c(=O)[nH]1
InChIInChI=1S/C20H14N2O3S/c23-18-17-15(12-6-2-1-3-7-12)11-26-19(17)22-16(21-18)10-13-8-4-5-9-14(13)20(24)25/h1-9,11H,10H2,(H,24,25)(H,21,22,23)
InChIKeySPZLDDLTNGUIFV-UHFFFAOYSA-N
MW362.41 g/mol
LogP3.94
Rot. Bonds4

About 2-[(4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)methyl]benzoic acid

2-[(4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)methyl]benzoic acid (PubChem CID 2328661) has the molecular formula C20H14N2O3S and a molecular weight of 362.41 g/mol. Its IUPAC name is 2-[(4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)methyl]benzoic acid.

Molecular Properties

Compound Name2-[(4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)methyl]benzoic acid
PubChem CID2328661
Molecular FormulaC20H14N2O3S
Molecular Weight362.41 g/mol
Exact Mass362.07
IUPAC Name2-[(4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)methyl]benzoic acid
SMILESO=C(O)c1ccccc1Cc1nc2scc(-c3ccccc3)c2c(=O)[nH]1
InChIInChI=1S/C20H14N2O3S/c23-18-17-15(12-6-2-1-3-7-12)11-26-19(17)22-16(21-18)10-13-8-4-5-9-14(13)20(24)25/h1-9,11H,10H2,(H,24,25)(H,21,22,23)
InChIKeySPZLDDLTNGUIFV-UHFFFAOYSA-N
XLogP3.94
TPSA83.05 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.41
LogP ≤ 53.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)methyl]benzoic acid?
The IUPAC name of 2-[(4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)methyl]benzoic acid (CID 2328661) is 2-[(4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)methyl]benzoic acid.
What is the SMILES notation for 2-[(4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)methyl]benzoic acid?
The canonical SMILES for 2-[(4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)methyl]benzoic acid is O=C(O)c1ccccc1Cc1nc2scc(-c3ccccc3)c2c(=O)[nH]1.
What is the InChIKey of 2-[(4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)methyl]benzoic acid?
The InChIKey is SPZLDDLTNGUIFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14N2O3S/c23-18-17-15(12-6-2-1-3-7-12)11-26-19(17)22-16(21-18)10-13-8-4-5-9-14(13)20(24)25/h1-9,11H,10H2,(H,24,25)(H,21,22,23).
What are the key properties of 2-[(4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)methyl]benzoic acid?
2-[(4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)methyl]benzoic acid has a molecular weight of 362.41 g/mol, XLogP of 3.94, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)methyl]benzoic acid is sourced from PubChem (CID 2328661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).