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

C20H14N2O3S — CID 1191797

IUPAC4-[(4-oxo-5-phenylthieno[2,3-d]pyrimidin-3-yl)methyl]benzoic acid
SMILESO=C(O)c1ccc(Cn2cnc3scc(-c4ccccc4)c3c2=O)cc1
InChIInChI=1S/C20H14N2O3S/c23-19-17-16(14-4-2-1-3-5-14)11-26-18(17)21-12-22(19)10-13-6-8-15(9-7-13)20(24)25/h1-9,11-12H,10H2,(H,24,25)
InChIKeyDCPAKFMFCBOWRO-UHFFFAOYSA-N
MW362.41 g/mol
LogP3.87
Rot. Bonds4

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

4-[(4-oxo-5-phenylthieno[2,3-d]pyrimidin-3-yl)methyl]benzoic acid (PubChem CID 1191797) has the molecular formula C20H14N2O3S and a molecular weight of 362.41 g/mol. Its IUPAC name is 4-[(4-oxo-5-phenylthieno[2,3-d]pyrimidin-3-yl)methyl]benzoic acid.

Molecular Properties

Compound Name4-[(4-oxo-5-phenylthieno[2,3-d]pyrimidin-3-yl)methyl]benzoic acid
PubChem CID1191797
Molecular FormulaC20H14N2O3S
Molecular Weight362.41 g/mol
Exact Mass362.07
IUPAC Name4-[(4-oxo-5-phenylthieno[2,3-d]pyrimidin-3-yl)methyl]benzoic acid
SMILESO=C(O)c1ccc(Cn2cnc3scc(-c4ccccc4)c3c2=O)cc1
InChIInChI=1S/C20H14N2O3S/c23-19-17-16(14-4-2-1-3-5-14)11-26-18(17)21-12-22(19)10-13-6-8-15(9-7-13)20(24)25/h1-9,11-12H,10H2,(H,24,25)
InChIKeyDCPAKFMFCBOWRO-UHFFFAOYSA-N
XLogP3.87
TPSA72.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.41
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[(4-oxo-5-phenylthieno[2,3-d]pyrimidin-3-yl)methyl]benzoic acid?
The IUPAC name of 4-[(4-oxo-5-phenylthieno[2,3-d]pyrimidin-3-yl)methyl]benzoic acid (CID 1191797) is 4-[(4-oxo-5-phenylthieno[2,3-d]pyrimidin-3-yl)methyl]benzoic acid.
What is the SMILES notation for 4-[(4-oxo-5-phenylthieno[2,3-d]pyrimidin-3-yl)methyl]benzoic acid?
The canonical SMILES for 4-[(4-oxo-5-phenylthieno[2,3-d]pyrimidin-3-yl)methyl]benzoic acid is O=C(O)c1ccc(Cn2cnc3scc(-c4ccccc4)c3c2=O)cc1.
What is the InChIKey of 4-[(4-oxo-5-phenylthieno[2,3-d]pyrimidin-3-yl)methyl]benzoic acid?
The InChIKey is DCPAKFMFCBOWRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14N2O3S/c23-19-17-16(14-4-2-1-3-5-14)11-26-18(17)21-12-22(19)10-13-6-8-15(9-7-13)20(24)25/h1-9,11-12H,10H2,(H,24,25).
What are the key properties of 4-[(4-oxo-5-phenylthieno[2,3-d]pyrimidin-3-yl)methyl]benzoic acid?
4-[(4-oxo-5-phenylthieno[2,3-d]pyrimidin-3-yl)methyl]benzoic acid has a molecular weight of 362.41 g/mol, XLogP of 3.87, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-oxo-5-phenylthieno[2,3-d]pyrimidin-3-yl)methyl]benzoic acid is sourced from PubChem (CID 1191797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).