4-[[5-(3,4-dimethylphenyl)-6-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl]methyl]benzoic acid

C23H20N2O3S — CID 1194664

IUPAC4-[[5-(3,4-dimethylphenyl)-6-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl]methyl]benzoic acid
SMILESCc1ccc(-c2c(C)sc3ncn(Cc4ccc(C(=O)O)cc4)c(=O)c23)cc1C
InChIInChI=1S/C23H20N2O3S/c1-13-4-7-18(10-14(13)2)19-15(3)29-21-20(19)22(26)25(12-24-21)11-16-5-8-17(9-6-16)23(27)28/h4-10,12H,11H2,1-3H3,(H,27,28)
InChIKeyOJGJEIMFOQBAPP-UHFFFAOYSA-N
MW404.49 g/mol
LogP4.80
Rot. Bonds4

About 4-[[5-(3,4-dimethylphenyl)-6-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl]methyl]benzoic acid

4-[[5-(3,4-dimethylphenyl)-6-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl]methyl]benzoic acid (PubChem CID 1194664) has the molecular formula C23H20N2O3S and a molecular weight of 404.49 g/mol. Its IUPAC name is 4-[[5-(3,4-dimethylphenyl)-6-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[5-(3,4-dimethylphenyl)-6-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl]methyl]benzoic acid
PubChem CID1194664
Molecular FormulaC23H20N2O3S
Molecular Weight404.49 g/mol
Exact Mass404.12
IUPAC Name4-[[5-(3,4-dimethylphenyl)-6-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl]methyl]benzoic acid
SMILESCc1ccc(-c2c(C)sc3ncn(Cc4ccc(C(=O)O)cc4)c(=O)c23)cc1C
InChIInChI=1S/C23H20N2O3S/c1-13-4-7-18(10-14(13)2)19-15(3)29-21-20(19)22(26)25(12-24-21)11-16-5-8-17(9-6-16)23(27)28/h4-10,12H,11H2,1-3H3,(H,27,28)
InChIKeyOJGJEIMFOQBAPP-UHFFFAOYSA-N
XLogP4.80
TPSA72.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.49
LogP ≤ 54.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[[5-(3,4-dimethylphenyl)-6-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl]methyl]benzoic acid?
The IUPAC name of 4-[[5-(3,4-dimethylphenyl)-6-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl]methyl]benzoic acid (CID 1194664) is 4-[[5-(3,4-dimethylphenyl)-6-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl]methyl]benzoic acid.
What is the SMILES notation for 4-[[5-(3,4-dimethylphenyl)-6-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl]methyl]benzoic acid?
The canonical SMILES for 4-[[5-(3,4-dimethylphenyl)-6-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl]methyl]benzoic acid is Cc1ccc(-c2c(C)sc3ncn(Cc4ccc(C(=O)O)cc4)c(=O)c23)cc1C.
What is the InChIKey of 4-[[5-(3,4-dimethylphenyl)-6-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl]methyl]benzoic acid?
The InChIKey is OJGJEIMFOQBAPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20N2O3S/c1-13-4-7-18(10-14(13)2)19-15(3)29-21-20(19)22(26)25(12-24-21)11-16-5-8-17(9-6-16)23(27)28/h4-10,12H,11H2,1-3H3,(H,27,28).
What are the key properties of 4-[[5-(3,4-dimethylphenyl)-6-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl]methyl]benzoic acid?
4-[[5-(3,4-dimethylphenyl)-6-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl]methyl]benzoic acid has a molecular weight of 404.49 g/mol, XLogP of 4.80, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-(3,4-dimethylphenyl)-6-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl]methyl]benzoic acid is sourced from PubChem (CID 1194664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).