2-[3-[6-(1-benzothiophen-2-ylmethylamino)-2-methylpyrimidin-4-yl]phenyl]-2-methylpropanoic acid

C24H23N3O2S — CID 69068731

IUPAC2-[3-[6-(1-benzothiophen-2-ylmethylamino)-2-methylpyrimidin-4-yl]phenyl]-2-methylpropanoic acid
SMILESCc1nc(NCc2cc3ccccc3s2)cc(-c2cccc(C(C)(C)C(=O)O)c2)n1
InChIInChI=1S/C24H23N3O2S/c1-15-26-20(16-8-6-9-18(11-16)24(2,3)23(28)29)13-22(27-15)25-14-19-12-17-7-4-5-10-21(17)30-19/h4-13H,14H2,1-3H3,(H,28,29)(H,25,26,27)
InChIKeyMCHVLCWZUONPGC-UHFFFAOYSA-N
MW417.53 g/mol
LogP5.64
Rot. Bonds6

About 2-[3-[6-(1-benzothiophen-2-ylmethylamino)-2-methylpyrimidin-4-yl]phenyl]-2-methylpropanoic acid

2-[3-[6-(1-benzothiophen-2-ylmethylamino)-2-methylpyrimidin-4-yl]phenyl]-2-methylpropanoic acid (PubChem CID 69068731) has the molecular formula C24H23N3O2S and a molecular weight of 417.53 g/mol. Its IUPAC name is 2-[3-[6-(1-benzothiophen-2-ylmethylamino)-2-methylpyrimidin-4-yl]phenyl]-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[3-[6-(1-benzothiophen-2-ylmethylamino)-2-methylpyrimidin-4-yl]phenyl]-2-methylpropanoic acid
PubChem CID69068731
Molecular FormulaC24H23N3O2S
Molecular Weight417.53 g/mol
Exact Mass417.15
IUPAC Name2-[3-[6-(1-benzothiophen-2-ylmethylamino)-2-methylpyrimidin-4-yl]phenyl]-2-methylpropanoic acid
SMILESCc1nc(NCc2cc3ccccc3s2)cc(-c2cccc(C(C)(C)C(=O)O)c2)n1
InChIInChI=1S/C24H23N3O2S/c1-15-26-20(16-8-6-9-18(11-16)24(2,3)23(28)29)13-22(27-15)25-14-19-12-17-7-4-5-10-21(17)30-19/h4-13H,14H2,1-3H3,(H,28,29)(H,25,26,27)
InChIKeyMCHVLCWZUONPGC-UHFFFAOYSA-N
XLogP5.64
TPSA75.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.53
LogP ≤ 55.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[6-(1-benzothiophen-2-ylmethylamino)-2-methylpyrimidin-4-yl]phenyl]-2-methylpropanoic acid?
The IUPAC name of 2-[3-[6-(1-benzothiophen-2-ylmethylamino)-2-methylpyrimidin-4-yl]phenyl]-2-methylpropanoic acid (CID 69068731) is 2-[3-[6-(1-benzothiophen-2-ylmethylamino)-2-methylpyrimidin-4-yl]phenyl]-2-methylpropanoic acid.
What is the SMILES notation for 2-[3-[6-(1-benzothiophen-2-ylmethylamino)-2-methylpyrimidin-4-yl]phenyl]-2-methylpropanoic acid?
The canonical SMILES for 2-[3-[6-(1-benzothiophen-2-ylmethylamino)-2-methylpyrimidin-4-yl]phenyl]-2-methylpropanoic acid is Cc1nc(NCc2cc3ccccc3s2)cc(-c2cccc(C(C)(C)C(=O)O)c2)n1.
What is the InChIKey of 2-[3-[6-(1-benzothiophen-2-ylmethylamino)-2-methylpyrimidin-4-yl]phenyl]-2-methylpropanoic acid?
The InChIKey is MCHVLCWZUONPGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23N3O2S/c1-15-26-20(16-8-6-9-18(11-16)24(2,3)23(28)29)13-22(27-15)25-14-19-12-17-7-4-5-10-21(17)30-19/h4-13H,14H2,1-3H3,(H,28,29)(H,25,26,27).
What are the key properties of 2-[3-[6-(1-benzothiophen-2-ylmethylamino)-2-methylpyrimidin-4-yl]phenyl]-2-methylpropanoic acid?
2-[3-[6-(1-benzothiophen-2-ylmethylamino)-2-methylpyrimidin-4-yl]phenyl]-2-methylpropanoic acid has a molecular weight of 417.53 g/mol, XLogP of 5.64, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[6-(1-benzothiophen-2-ylmethylamino)-2-methylpyrimidin-4-yl]phenyl]-2-methylpropanoic acid is sourced from PubChem (CID 69068731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).