5-[6-[2-benzofuran-5-yl(ethyl)amino]pyrimidin-4-yl]-3-ethoxythiophene-2-carboxylic acid

C21H19N3O4S — CID 135380093

IUPAC5-[6-[2-benzofuran-5-yl(ethyl)amino]pyrimidin-4-yl]-3-ethoxythiophene-2-carboxylic acid
SMILESCCOc1cc(-c2cc(N(CC)c3ccc4cocc4c3)ncn2)sc1C(=O)O
InChIInChI=1S/C21H19N3O4S/c1-3-24(15-6-5-13-10-27-11-14(13)7-15)19-8-16(22-12-23-19)18-9-17(28-4-2)20(29-18)21(25)26/h5-12H,3-4H2,1-2H3,(H,25,26)
InChIKeyZMHCARDVCKSHCN-UHFFFAOYSA-N
MW409.47 g/mol
LogP5.21
Rot. Bonds7

About 5-[6-[2-benzofuran-5-yl(ethyl)amino]pyrimidin-4-yl]-3-ethoxythiophene-2-carboxylic acid

5-[6-[2-benzofuran-5-yl(ethyl)amino]pyrimidin-4-yl]-3-ethoxythiophene-2-carboxylic acid (PubChem CID 135380093) has the molecular formula C21H19N3O4S and a molecular weight of 409.47 g/mol. Its IUPAC name is 5-[6-[2-benzofuran-5-yl(ethyl)amino]pyrimidin-4-yl]-3-ethoxythiophene-2-carboxylic acid.

Molecular Properties

Compound Name5-[6-[2-benzofuran-5-yl(ethyl)amino]pyrimidin-4-yl]-3-ethoxythiophene-2-carboxylic acid
PubChem CID135380093
Molecular FormulaC21H19N3O4S
Molecular Weight409.47 g/mol
Exact Mass409.11
IUPAC Name5-[6-[2-benzofuran-5-yl(ethyl)amino]pyrimidin-4-yl]-3-ethoxythiophene-2-carboxylic acid
SMILESCCOc1cc(-c2cc(N(CC)c3ccc4cocc4c3)ncn2)sc1C(=O)O
InChIInChI=1S/C21H19N3O4S/c1-3-24(15-6-5-13-10-27-11-14(13)7-15)19-8-16(22-12-23-19)18-9-17(28-4-2)20(29-18)21(25)26/h5-12H,3-4H2,1-2H3,(H,25,26)
InChIKeyZMHCARDVCKSHCN-UHFFFAOYSA-N
XLogP5.21
TPSA88.69 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.47
LogP ≤ 55.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-[6-[2-benzofuran-5-yl(ethyl)amino]pyrimidin-4-yl]-3-ethoxythiophene-2-carboxylic acid?
The IUPAC name of 5-[6-[2-benzofuran-5-yl(ethyl)amino]pyrimidin-4-yl]-3-ethoxythiophene-2-carboxylic acid (CID 135380093) is 5-[6-[2-benzofuran-5-yl(ethyl)amino]pyrimidin-4-yl]-3-ethoxythiophene-2-carboxylic acid.
What is the SMILES notation for 5-[6-[2-benzofuran-5-yl(ethyl)amino]pyrimidin-4-yl]-3-ethoxythiophene-2-carboxylic acid?
The canonical SMILES for 5-[6-[2-benzofuran-5-yl(ethyl)amino]pyrimidin-4-yl]-3-ethoxythiophene-2-carboxylic acid is CCOc1cc(-c2cc(N(CC)c3ccc4cocc4c3)ncn2)sc1C(=O)O.
What is the InChIKey of 5-[6-[2-benzofuran-5-yl(ethyl)amino]pyrimidin-4-yl]-3-ethoxythiophene-2-carboxylic acid?
The InChIKey is ZMHCARDVCKSHCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N3O4S/c1-3-24(15-6-5-13-10-27-11-14(13)7-15)19-8-16(22-12-23-19)18-9-17(28-4-2)20(29-18)21(25)26/h5-12H,3-4H2,1-2H3,(H,25,26).
What are the key properties of 5-[6-[2-benzofuran-5-yl(ethyl)amino]pyrimidin-4-yl]-3-ethoxythiophene-2-carboxylic acid?
5-[6-[2-benzofuran-5-yl(ethyl)amino]pyrimidin-4-yl]-3-ethoxythiophene-2-carboxylic acid has a molecular weight of 409.47 g/mol, XLogP of 5.21, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[6-[2-benzofuran-5-yl(ethyl)amino]pyrimidin-4-yl]-3-ethoxythiophene-2-carboxylic acid is sourced from PubChem (CID 135380093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).