5-[6-[2-(1-benzothiophen-5-yl)ethylamino]pyrimidin-4-yl]-3-ethoxythiophene-2-carboxylic acid

C21H19N3O3S2 — CID 135380186

IUPAC5-[6-[2-(1-benzothiophen-5-yl)ethylamino]pyrimidin-4-yl]-3-ethoxythiophene-2-carboxylic acid
SMILESCCOc1cc(-c2cc(NCCc3ccc4sccc4c3)ncn2)sc1C(=O)O
InChIInChI=1S/C21H19N3O3S2/c1-2-27-16-11-18(29-20(16)21(25)26)15-10-19(24-12-23-15)22-7-5-13-3-4-17-14(9-13)6-8-28-17/h3-4,6,8-12H,2,5,7H2,1H3,(H,25,26)(H,22,23,24)
InChIKeyAKAKKBQDQJBVJW-UHFFFAOYSA-N
MW425.54 g/mol
LogP5.17
Rot. Bonds8

About 5-[6-[2-(1-benzothiophen-5-yl)ethylamino]pyrimidin-4-yl]-3-ethoxythiophene-2-carboxylic acid

5-[6-[2-(1-benzothiophen-5-yl)ethylamino]pyrimidin-4-yl]-3-ethoxythiophene-2-carboxylic acid (PubChem CID 135380186) has the molecular formula C21H19N3O3S2 and a molecular weight of 425.54 g/mol. Its IUPAC name is 5-[6-[2-(1-benzothiophen-5-yl)ethylamino]pyrimidin-4-yl]-3-ethoxythiophene-2-carboxylic acid.

Molecular Properties

Compound Name5-[6-[2-(1-benzothiophen-5-yl)ethylamino]pyrimidin-4-yl]-3-ethoxythiophene-2-carboxylic acid
PubChem CID135380186
Molecular FormulaC21H19N3O3S2
Molecular Weight425.54 g/mol
Exact Mass425.09
IUPAC Name5-[6-[2-(1-benzothiophen-5-yl)ethylamino]pyrimidin-4-yl]-3-ethoxythiophene-2-carboxylic acid
SMILESCCOc1cc(-c2cc(NCCc3ccc4sccc4c3)ncn2)sc1C(=O)O
InChIInChI=1S/C21H19N3O3S2/c1-2-27-16-11-18(29-20(16)21(25)26)15-10-19(24-12-23-15)22-7-5-13-3-4-17-14(9-13)6-8-28-17/h3-4,6,8-12H,2,5,7H2,1H3,(H,25,26)(H,22,23,24)
InChIKeyAKAKKBQDQJBVJW-UHFFFAOYSA-N
XLogP5.17
TPSA84.34 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.54
LogP ≤ 55.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-[6-[2-(1-benzothiophen-5-yl)ethylamino]pyrimidin-4-yl]-3-ethoxythiophene-2-carboxylic acid?
The IUPAC name of 5-[6-[2-(1-benzothiophen-5-yl)ethylamino]pyrimidin-4-yl]-3-ethoxythiophene-2-carboxylic acid (CID 135380186) is 5-[6-[2-(1-benzothiophen-5-yl)ethylamino]pyrimidin-4-yl]-3-ethoxythiophene-2-carboxylic acid.
What is the SMILES notation for 5-[6-[2-(1-benzothiophen-5-yl)ethylamino]pyrimidin-4-yl]-3-ethoxythiophene-2-carboxylic acid?
The canonical SMILES for 5-[6-[2-(1-benzothiophen-5-yl)ethylamino]pyrimidin-4-yl]-3-ethoxythiophene-2-carboxylic acid is CCOc1cc(-c2cc(NCCc3ccc4sccc4c3)ncn2)sc1C(=O)O.
What is the InChIKey of 5-[6-[2-(1-benzothiophen-5-yl)ethylamino]pyrimidin-4-yl]-3-ethoxythiophene-2-carboxylic acid?
The InChIKey is AKAKKBQDQJBVJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N3O3S2/c1-2-27-16-11-18(29-20(16)21(25)26)15-10-19(24-12-23-15)22-7-5-13-3-4-17-14(9-13)6-8-28-17/h3-4,6,8-12H,2,5,7H2,1H3,(H,25,26)(H,22,23,24).
What are the key properties of 5-[6-[2-(1-benzothiophen-5-yl)ethylamino]pyrimidin-4-yl]-3-ethoxythiophene-2-carboxylic acid?
5-[6-[2-(1-benzothiophen-5-yl)ethylamino]pyrimidin-4-yl]-3-ethoxythiophene-2-carboxylic acid has a molecular weight of 425.54 g/mol, XLogP of 5.17, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[6-[2-(1-benzothiophen-5-yl)ethylamino]pyrimidin-4-yl]-3-ethoxythiophene-2-carboxylic acid is sourced from PubChem (CID 135380186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).