2-benzyl-4,5-dimethylthieno[2,3-d]pyrimidine-6-carboxylic acid

C16H14N2O2S — CID 42571048

IUPAC2-benzyl-4,5-dimethylthieno[2,3-d]pyrimidine-6-carboxylic acid
SMILESCc1nc(Cc2ccccc2)nc2sc(C(=O)O)c(C)c12
InChIInChI=1S/C16H14N2O2S/c1-9-13-10(2)17-12(8-11-6-4-3-5-7-11)18-15(13)21-14(9)16(19)20/h3-7H,8H2,1-2H3,(H,19,20)
InChIKeyKRPYPIZRMTXLGI-UHFFFAOYSA-N
MW298.37 g/mol
LogP3.60
Rot. Bonds3

About 2-benzyl-4,5-dimethylthieno[2,3-d]pyrimidine-6-carboxylic acid

2-benzyl-4,5-dimethylthieno[2,3-d]pyrimidine-6-carboxylic acid (PubChem CID 42571048) has the molecular formula C16H14N2O2S and a molecular weight of 298.37 g/mol. Its IUPAC name is 2-benzyl-4,5-dimethylthieno[2,3-d]pyrimidine-6-carboxylic acid.

Molecular Properties

Compound Name2-benzyl-4,5-dimethylthieno[2,3-d]pyrimidine-6-carboxylic acid
PubChem CID42571048
Molecular FormulaC16H14N2O2S
Molecular Weight298.37 g/mol
Exact Mass298.08
IUPAC Name2-benzyl-4,5-dimethylthieno[2,3-d]pyrimidine-6-carboxylic acid
SMILESCc1nc(Cc2ccccc2)nc2sc(C(=O)O)c(C)c12
InChIInChI=1S/C16H14N2O2S/c1-9-13-10(2)17-12(8-11-6-4-3-5-7-11)18-15(13)21-14(9)16(19)20/h3-7H,8H2,1-2H3,(H,19,20)
InChIKeyKRPYPIZRMTXLGI-UHFFFAOYSA-N
XLogP3.60
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.37
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-benzyl-4,5-dimethylthieno[2,3-d]pyrimidine-6-carboxylic acid?
The IUPAC name of 2-benzyl-4,5-dimethylthieno[2,3-d]pyrimidine-6-carboxylic acid (CID 42571048) is 2-benzyl-4,5-dimethylthieno[2,3-d]pyrimidine-6-carboxylic acid.
What is the SMILES notation for 2-benzyl-4,5-dimethylthieno[2,3-d]pyrimidine-6-carboxylic acid?
The canonical SMILES for 2-benzyl-4,5-dimethylthieno[2,3-d]pyrimidine-6-carboxylic acid is Cc1nc(Cc2ccccc2)nc2sc(C(=O)O)c(C)c12.
What is the InChIKey of 2-benzyl-4,5-dimethylthieno[2,3-d]pyrimidine-6-carboxylic acid?
The InChIKey is KRPYPIZRMTXLGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N2O2S/c1-9-13-10(2)17-12(8-11-6-4-3-5-7-11)18-15(13)21-14(9)16(19)20/h3-7H,8H2,1-2H3,(H,19,20).
What are the key properties of 2-benzyl-4,5-dimethylthieno[2,3-d]pyrimidine-6-carboxylic acid?
2-benzyl-4,5-dimethylthieno[2,3-d]pyrimidine-6-carboxylic acid has a molecular weight of 298.37 g/mol, XLogP of 3.60, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-4,5-dimethylthieno[2,3-d]pyrimidine-6-carboxylic acid is sourced from PubChem (CID 42571048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).