2-cyclopentyl-4-(6-phenylthieno[2,3-d]pyrimidin-4-yl)benzoic acid

C24H20N2O2S — CID 164616367

IUPAC2-cyclopentyl-4-(6-phenylthieno[2,3-d]pyrimidin-4-yl)benzoic acid
SMILESO=C(O)c1ccc(-c2ncnc3sc(-c4ccccc4)cc23)cc1C1CCCC1
InChIInChI=1S/C24H20N2O2S/c27-24(28)18-11-10-17(12-19(18)15-6-4-5-7-15)22-20-13-21(16-8-2-1-3-9-16)29-23(20)26-14-25-22/h1-3,8-15H,4-7H2,(H,27,28)
InChIKeyHSJMCJHHQPVKHK-UHFFFAOYSA-N
MW400.50 g/mol
LogP6.38
Rot. Bonds4

About 2-cyclopentyl-4-(6-phenylthieno[2,3-d]pyrimidin-4-yl)benzoic acid

2-cyclopentyl-4-(6-phenylthieno[2,3-d]pyrimidin-4-yl)benzoic acid (PubChem CID 164616367) has the molecular formula C24H20N2O2S and a molecular weight of 400.50 g/mol. Its IUPAC name is 2-cyclopentyl-4-(6-phenylthieno[2,3-d]pyrimidin-4-yl)benzoic acid.

Molecular Properties

Compound Name2-cyclopentyl-4-(6-phenylthieno[2,3-d]pyrimidin-4-yl)benzoic acid
PubChem CID164616367
Molecular FormulaC24H20N2O2S
Molecular Weight400.50 g/mol
Exact Mass400.12
IUPAC Name2-cyclopentyl-4-(6-phenylthieno[2,3-d]pyrimidin-4-yl)benzoic acid
SMILESO=C(O)c1ccc(-c2ncnc3sc(-c4ccccc4)cc23)cc1C1CCCC1
InChIInChI=1S/C24H20N2O2S/c27-24(28)18-11-10-17(12-19(18)15-6-4-5-7-15)22-20-13-21(16-8-2-1-3-9-16)29-23(20)26-14-25-22/h1-3,8-15H,4-7H2,(H,27,28)
InChIKeyHSJMCJHHQPVKHK-UHFFFAOYSA-N
XLogP6.38
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.50
LogP ≤ 56.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-cyclopentyl-4-(6-phenylthieno[2,3-d]pyrimidin-4-yl)benzoic acid?
The IUPAC name of 2-cyclopentyl-4-(6-phenylthieno[2,3-d]pyrimidin-4-yl)benzoic acid (CID 164616367) is 2-cyclopentyl-4-(6-phenylthieno[2,3-d]pyrimidin-4-yl)benzoic acid.
What is the SMILES notation for 2-cyclopentyl-4-(6-phenylthieno[2,3-d]pyrimidin-4-yl)benzoic acid?
The canonical SMILES for 2-cyclopentyl-4-(6-phenylthieno[2,3-d]pyrimidin-4-yl)benzoic acid is O=C(O)c1ccc(-c2ncnc3sc(-c4ccccc4)cc23)cc1C1CCCC1.
What is the InChIKey of 2-cyclopentyl-4-(6-phenylthieno[2,3-d]pyrimidin-4-yl)benzoic acid?
The InChIKey is HSJMCJHHQPVKHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20N2O2S/c27-24(28)18-11-10-17(12-19(18)15-6-4-5-7-15)22-20-13-21(16-8-2-1-3-9-16)29-23(20)26-14-25-22/h1-3,8-15H,4-7H2,(H,27,28).
What are the key properties of 2-cyclopentyl-4-(6-phenylthieno[2,3-d]pyrimidin-4-yl)benzoic acid?
2-cyclopentyl-4-(6-phenylthieno[2,3-d]pyrimidin-4-yl)benzoic acid has a molecular weight of 400.50 g/mol, XLogP of 6.38, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclopentyl-4-(6-phenylthieno[2,3-d]pyrimidin-4-yl)benzoic acid is sourced from PubChem (CID 164616367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).