4-[(2-methylthieno[2,3-d]pyrimidin-4-yl)oxymethyl]-2-propan-2-ylbenzoic acid

C18H18N2O3S — CID 171784132

IUPAC4-[(2-methylthieno[2,3-d]pyrimidin-4-yl)oxymethyl]-2-propan-2-ylbenzoic acid
SMILESCc1nc(OCc2ccc(C(=O)O)c(C(C)C)c2)c2ccsc2n1
InChIInChI=1S/C18H18N2O3S/c1-10(2)15-8-12(4-5-13(15)18(21)22)9-23-16-14-6-7-24-17(14)20-11(3)19-16/h4-8,10H,9H2,1-3H3,(H,21,22)
InChIKeyOGTGDQDKDUMPEU-UHFFFAOYSA-N
MW342.42 g/mol
LogP4.40
Rot. Bonds5

About 4-[(2-methylthieno[2,3-d]pyrimidin-4-yl)oxymethyl]-2-propan-2-ylbenzoic acid

4-[(2-methylthieno[2,3-d]pyrimidin-4-yl)oxymethyl]-2-propan-2-ylbenzoic acid (PubChem CID 171784132) has the molecular formula C18H18N2O3S and a molecular weight of 342.42 g/mol. Its IUPAC name is 4-[(2-methylthieno[2,3-d]pyrimidin-4-yl)oxymethyl]-2-propan-2-ylbenzoic acid.

Molecular Properties

Compound Name4-[(2-methylthieno[2,3-d]pyrimidin-4-yl)oxymethyl]-2-propan-2-ylbenzoic acid
PubChem CID171784132
Molecular FormulaC18H18N2O3S
Molecular Weight342.42 g/mol
Exact Mass342.10
IUPAC Name4-[(2-methylthieno[2,3-d]pyrimidin-4-yl)oxymethyl]-2-propan-2-ylbenzoic acid
SMILESCc1nc(OCc2ccc(C(=O)O)c(C(C)C)c2)c2ccsc2n1
InChIInChI=1S/C18H18N2O3S/c1-10(2)15-8-12(4-5-13(15)18(21)22)9-23-16-14-6-7-24-17(14)20-11(3)19-16/h4-8,10H,9H2,1-3H3,(H,21,22)
InChIKeyOGTGDQDKDUMPEU-UHFFFAOYSA-N
XLogP4.40
TPSA72.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.42
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 4-[(2-methylthieno[2,3-d]pyrimidin-4-yl)oxymethyl]-2-propan-2-ylbenzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[(2-methylthieno[2,3-d]pyrimidin-4-yl)oxymethyl]-2-propan-2-ylbenzoic acid?
The IUPAC name of 4-[(2-methylthieno[2,3-d]pyrimidin-4-yl)oxymethyl]-2-propan-2-ylbenzoic acid (CID 171784132) is 4-[(2-methylthieno[2,3-d]pyrimidin-4-yl)oxymethyl]-2-propan-2-ylbenzoic acid.
What is the SMILES notation for 4-[(2-methylthieno[2,3-d]pyrimidin-4-yl)oxymethyl]-2-propan-2-ylbenzoic acid?
The canonical SMILES for 4-[(2-methylthieno[2,3-d]pyrimidin-4-yl)oxymethyl]-2-propan-2-ylbenzoic acid is Cc1nc(OCc2ccc(C(=O)O)c(C(C)C)c2)c2ccsc2n1.
What is the InChIKey of 4-[(2-methylthieno[2,3-d]pyrimidin-4-yl)oxymethyl]-2-propan-2-ylbenzoic acid?
The InChIKey is OGTGDQDKDUMPEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2O3S/c1-10(2)15-8-12(4-5-13(15)18(21)22)9-23-16-14-6-7-24-17(14)20-11(3)19-16/h4-8,10H,9H2,1-3H3,(H,21,22).
What are the key properties of 4-[(2-methylthieno[2,3-d]pyrimidin-4-yl)oxymethyl]-2-propan-2-ylbenzoic acid?
4-[(2-methylthieno[2,3-d]pyrimidin-4-yl)oxymethyl]-2-propan-2-ylbenzoic acid has a molecular weight of 342.42 g/mol, XLogP of 4.40, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-methylthieno[2,3-d]pyrimidin-4-yl)oxymethyl]-2-propan-2-ylbenzoic acid is sourced from PubChem (CID 171784132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).