2-[2-[6-(1-benzyl-3-methylpyrazol-4-yl)-4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl]pyrrolidin-1-yl]acetic acid

C23H23N5O3S — CID 136603311

IUPAC2-[2-[6-(1-benzyl-3-methylpyrazol-4-yl)-4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl]pyrrolidin-1-yl]acetic acid
SMILESCc1nn(Cc2ccccc2)cc1-c1cc2nc(C3CCCN3CC(=O)O)[nH]c(=O)c2s1
InChIInChI=1S/C23H23N5O3S/c1-14-16(12-28(26-14)11-15-6-3-2-4-7-15)19-10-17-21(32-19)23(31)25-22(24-17)18-8-5-9-27(18)13-20(29)30/h2-4,6-7,10,12,18H,5,8-9,11,13H2,1H3,(H,29,30)(H,24,25,31)
InChIKeyOTBRZVLIRUOIFS-UHFFFAOYSA-N
MW449.54 g/mol
LogP3.43
Rot. Bonds6

About 2-[2-[6-(1-benzyl-3-methylpyrazol-4-yl)-4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl]pyrrolidin-1-yl]acetic acid

2-[2-[6-(1-benzyl-3-methylpyrazol-4-yl)-4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl]pyrrolidin-1-yl]acetic acid (PubChem CID 136603311) has the molecular formula C23H23N5O3S and a molecular weight of 449.54 g/mol. Its IUPAC name is 2-[2-[6-(1-benzyl-3-methylpyrazol-4-yl)-4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl]pyrrolidin-1-yl]acetic acid.

Molecular Properties

Compound Name2-[2-[6-(1-benzyl-3-methylpyrazol-4-yl)-4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl]pyrrolidin-1-yl]acetic acid
PubChem CID136603311
Molecular FormulaC23H23N5O3S
Molecular Weight449.54 g/mol
Exact Mass449.15
IUPAC Name2-[2-[6-(1-benzyl-3-methylpyrazol-4-yl)-4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl]pyrrolidin-1-yl]acetic acid
SMILESCc1nn(Cc2ccccc2)cc1-c1cc2nc(C3CCCN3CC(=O)O)[nH]c(=O)c2s1
InChIInChI=1S/C23H23N5O3S/c1-14-16(12-28(26-14)11-15-6-3-2-4-7-15)19-10-17-21(32-19)23(31)25-22(24-17)18-8-5-9-27(18)13-20(29)30/h2-4,6-7,10,12,18H,5,8-9,11,13H2,1H3,(H,29,30)(H,24,25,31)
InChIKeyOTBRZVLIRUOIFS-UHFFFAOYSA-N
XLogP3.43
TPSA104.11 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.54
LogP ≤ 53.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[6-(1-benzyl-3-methylpyrazol-4-yl)-4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl]pyrrolidin-1-yl]acetic acid?
The IUPAC name of 2-[2-[6-(1-benzyl-3-methylpyrazol-4-yl)-4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl]pyrrolidin-1-yl]acetic acid (CID 136603311) is 2-[2-[6-(1-benzyl-3-methylpyrazol-4-yl)-4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl]pyrrolidin-1-yl]acetic acid.
What is the SMILES notation for 2-[2-[6-(1-benzyl-3-methylpyrazol-4-yl)-4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl]pyrrolidin-1-yl]acetic acid?
The canonical SMILES for 2-[2-[6-(1-benzyl-3-methylpyrazol-4-yl)-4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl]pyrrolidin-1-yl]acetic acid is Cc1nn(Cc2ccccc2)cc1-c1cc2nc(C3CCCN3CC(=O)O)[nH]c(=O)c2s1.
What is the InChIKey of 2-[2-[6-(1-benzyl-3-methylpyrazol-4-yl)-4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl]pyrrolidin-1-yl]acetic acid?
The InChIKey is OTBRZVLIRUOIFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N5O3S/c1-14-16(12-28(26-14)11-15-6-3-2-4-7-15)19-10-17-21(32-19)23(31)25-22(24-17)18-8-5-9-27(18)13-20(29)30/h2-4,6-7,10,12,18H,5,8-9,11,13H2,1H3,(H,29,30)(H,24,25,31).
What are the key properties of 2-[2-[6-(1-benzyl-3-methylpyrazol-4-yl)-4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl]pyrrolidin-1-yl]acetic acid?
2-[2-[6-(1-benzyl-3-methylpyrazol-4-yl)-4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl]pyrrolidin-1-yl]acetic acid has a molecular weight of 449.54 g/mol, XLogP of 3.43, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[6-(1-benzyl-3-methylpyrazol-4-yl)-4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl]pyrrolidin-1-yl]acetic acid is sourced from PubChem (CID 136603311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).