3-ethoxy-5-[6-(2-indol-1-ylethylamino)pyrimidin-4-yl]thiophene-2-carboxylic acid

C21H20N4O3S — CID 166687855

IUPAC3-ethoxy-5-[6-(2-indol-1-ylethylamino)pyrimidin-4-yl]thiophene-2-carboxylic acid
SMILESCCOc1cc(-c2cc(NCCn3ccc4ccccc43)ncn2)sc1C(=O)O
InChIInChI=1S/C21H20N4O3S/c1-2-28-17-12-18(29-20(17)21(26)27)15-11-19(24-13-23-15)22-8-10-25-9-7-14-5-3-4-6-16(14)25/h3-7,9,11-13H,2,8,10H2,1H3,(H,26,27)(H,22,23,24)
InChIKeyWHIYYDJZVHPKTC-UHFFFAOYSA-N
MW408.48 g/mol
LogP4.37
Rot. Bonds8

About 3-ethoxy-5-[6-(2-indol-1-ylethylamino)pyrimidin-4-yl]thiophene-2-carboxylic acid

3-ethoxy-5-[6-(2-indol-1-ylethylamino)pyrimidin-4-yl]thiophene-2-carboxylic acid (PubChem CID 166687855) has the molecular formula C21H20N4O3S and a molecular weight of 408.48 g/mol. Its IUPAC name is 3-ethoxy-5-[6-(2-indol-1-ylethylamino)pyrimidin-4-yl]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name3-ethoxy-5-[6-(2-indol-1-ylethylamino)pyrimidin-4-yl]thiophene-2-carboxylic acid
PubChem CID166687855
Molecular FormulaC21H20N4O3S
Molecular Weight408.48 g/mol
Exact Mass408.13
IUPAC Name3-ethoxy-5-[6-(2-indol-1-ylethylamino)pyrimidin-4-yl]thiophene-2-carboxylic acid
SMILESCCOc1cc(-c2cc(NCCn3ccc4ccccc43)ncn2)sc1C(=O)O
InChIInChI=1S/C21H20N4O3S/c1-2-28-17-12-18(29-20(17)21(26)27)15-11-19(24-13-23-15)22-8-10-25-9-7-14-5-3-4-6-16(14)25/h3-7,9,11-13H,2,8,10H2,1H3,(H,26,27)(H,22,23,24)
InChIKeyWHIYYDJZVHPKTC-UHFFFAOYSA-N
XLogP4.37
TPSA89.27 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.48
LogP ≤ 54.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

5-[6-[2-(2-cyanoindol-1-yl)ethylamino]pyrimidin-4-yl]-3-ethoxythiophene-2-carboxylic acid
CID 135333057
5-[6-[2-(2,3-dimethylnaphthalen-1-yl)ethylamino]pyrimidin-4-yl]-3-ethoxythiophene-2-carboxylic acid
CID 146467092
3-ethoxy-5-[6-(2-quinolin-8-ylethylamino)pyrimidin-4-yl]thiophene-2-carboxylic acid
CID 156759085
3-ethoxy-5-[6-[2-(6-methoxyquinolin-5-yl)ethylamino]pyrimidin-4-yl]thiophene-2-carboxylic acid
CID 142473100
5-[6-[2-(4-chloro-2-nitrophenyl)ethylamino]pyrimidin-4-yl]-3-ethoxythiophene-2-carboxylic acid
CID 146624158
3-ethoxy-5-[6-[2-(5-ethoxy-1,3-benzodioxol-4-yl)ethylamino]pyrimidin-4-yl]thiophene-2-carboxylic acid
CID 142473088
2-[3-ethoxy-5-[6-[2-(2-methoxynaphthalen-1-yl)ethylamino]pyrimidin-4-yl]thiophen-2-yl]acetic acid
CID 135380472
5-[6-[2-(2-cyano-8-fluoro-5-methoxynaphthalen-1-yl)ethylamino]pyrimidin-4-yl]-3-ethoxythiophene-2-carboxylic acid
CID 135380749
methyl 3-ethoxy-5-[6-[2-(4-methoxy-2-methylpyrrolo[2,3-b]pyridin-1-yl)ethylamino]pyrimidin-4-yl]thiophene-2-carboxylate
CID 156711320
5-[6-[2-(3-chloro-4-methoxy-2-methylindol-1-yl)ethylamino]pyrimidin-4-yl]-3-fluorothiophene-2-carboxylic acid
CID 156759988
5-[6-[2-(4-bromophenyl)ethylamino]pyrimidin-4-yl]-3-ethoxy-N'-hydroxythiophene-2-carboximidamide
CID 157437008
2-chloro-6-ethoxy-4-[6-[2-(4-methoxy-2-methylindol-1-yl)ethylamino]pyrimidin-4-yl]benzoic acid
CID 135334105

Frequently Asked Questions

What is the IUPAC name of 3-ethoxy-5-[6-(2-indol-1-ylethylamino)pyrimidin-4-yl]thiophene-2-carboxylic acid?
The IUPAC name of 3-ethoxy-5-[6-(2-indol-1-ylethylamino)pyrimidin-4-yl]thiophene-2-carboxylic acid (CID 166687855) is 3-ethoxy-5-[6-(2-indol-1-ylethylamino)pyrimidin-4-yl]thiophene-2-carboxylic acid.
What is the SMILES notation for 3-ethoxy-5-[6-(2-indol-1-ylethylamino)pyrimidin-4-yl]thiophene-2-carboxylic acid?
The canonical SMILES for 3-ethoxy-5-[6-(2-indol-1-ylethylamino)pyrimidin-4-yl]thiophene-2-carboxylic acid is CCOc1cc(-c2cc(NCCn3ccc4ccccc43)ncn2)sc1C(=O)O.
What is the InChIKey of 3-ethoxy-5-[6-(2-indol-1-ylethylamino)pyrimidin-4-yl]thiophene-2-carboxylic acid?
The InChIKey is WHIYYDJZVHPKTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N4O3S/c1-2-28-17-12-18(29-20(17)21(26)27)15-11-19(24-13-23-15)22-8-10-25-9-7-14-5-3-4-6-16(14)25/h3-7,9,11-13H,2,8,10H2,1H3,(H,26,27)(H,22,23,24).
What are the key properties of 3-ethoxy-5-[6-(2-indol-1-ylethylamino)pyrimidin-4-yl]thiophene-2-carboxylic acid?
3-ethoxy-5-[6-(2-indol-1-ylethylamino)pyrimidin-4-yl]thiophene-2-carboxylic acid has a molecular weight of 408.48 g/mol, XLogP of 4.37, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethoxy-5-[6-(2-indol-1-ylethylamino)pyrimidin-4-yl]thiophene-2-carboxylic acid is sourced from PubChem (CID 166687855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).