3-ethoxy-5-[6-(2-quinolin-8-ylethylamino)pyrimidin-4-yl]thiophene-2-carboxylic acid

C22H20N4O3S — CID 156759085

IUPAC3-ethoxy-5-[6-(2-quinolin-8-ylethylamino)pyrimidin-4-yl]thiophene-2-carboxylic acid
SMILESCCOc1cc(-c2cc(NCCc3cccc4cccnc34)ncn2)sc1C(=O)O
InChIInChI=1S/C22H20N4O3S/c1-2-29-17-12-18(30-21(17)22(27)28)16-11-19(26-13-25-16)23-10-8-15-6-3-5-14-7-4-9-24-20(14)15/h3-7,9,11-13H,2,8,10H2,1H3,(H,27,28)(H,23,25,26)
InChIKeyLSMRRTBJUODOJN-UHFFFAOYSA-N
MW420.49 g/mol
LogP4.50
Rot. Bonds8

About 3-ethoxy-5-[6-(2-quinolin-8-ylethylamino)pyrimidin-4-yl]thiophene-2-carboxylic acid

3-ethoxy-5-[6-(2-quinolin-8-ylethylamino)pyrimidin-4-yl]thiophene-2-carboxylic acid (PubChem CID 156759085) has the molecular formula C22H20N4O3S and a molecular weight of 420.49 g/mol. Its IUPAC name is 3-ethoxy-5-[6-(2-quinolin-8-ylethylamino)pyrimidin-4-yl]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name3-ethoxy-5-[6-(2-quinolin-8-ylethylamino)pyrimidin-4-yl]thiophene-2-carboxylic acid
PubChem CID156759085
Molecular FormulaC22H20N4O3S
Molecular Weight420.49 g/mol
Exact Mass420.13
IUPAC Name3-ethoxy-5-[6-(2-quinolin-8-ylethylamino)pyrimidin-4-yl]thiophene-2-carboxylic acid
SMILESCCOc1cc(-c2cc(NCCc3cccc4cccnc34)ncn2)sc1C(=O)O
InChIInChI=1S/C22H20N4O3S/c1-2-29-17-12-18(30-21(17)22(27)28)16-11-19(26-13-25-16)23-10-8-15-6-3-5-14-7-4-9-24-20(14)15/h3-7,9,11-13H,2,8,10H2,1H3,(H,27,28)(H,23,25,26)
InChIKeyLSMRRTBJUODOJN-UHFFFAOYSA-N
XLogP4.50
TPSA97.23 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.49
LogP ≤ 54.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

3-ethoxy-5-[6-[2-(6-methoxyquinolin-5-yl)ethylamino]pyrimidin-4-yl]thiophene-2-carboxylic acid
CID 142473100
5-[6-[2-(2,3-dimethylnaphthalen-1-yl)ethylamino]pyrimidin-4-yl]-3-ethoxythiophene-2-carboxylic acid
CID 146467092
3-ethoxy-5-[6-(2-indol-1-ylethylamino)pyrimidin-4-yl]thiophene-2-carboxylic acid
CID 166687855
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
5-[6-[2-(2-cyanoindol-1-yl)ethylamino]pyrimidin-4-yl]-3-ethoxythiophene-2-carboxylic acid
CID 135333057
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
3-[3-ethoxy-5-[6-(2-quinolin-5-ylethylamino)pyrimidin-4-yl]thiophen-2-yl]-4H-1,2,4-oxadiazol-5-one
CID 137278795
2-(4-ethoxyphenoxy)-N-(2-quinolin-8-ylethyl)acetamide
CID 18149201
5-[6-[2-(4-bromophenyl)ethylamino]pyrimidin-4-yl]-3-ethoxy-N'-hydroxythiophene-2-carboximidamide
CID 157437008
methyl 6-(2-quinolin-8-ylethylamino)pyridazine-3-carboxylate
CID 167873127

Frequently Asked Questions

What is the IUPAC name of 3-ethoxy-5-[6-(2-quinolin-8-ylethylamino)pyrimidin-4-yl]thiophene-2-carboxylic acid?
The IUPAC name of 3-ethoxy-5-[6-(2-quinolin-8-ylethylamino)pyrimidin-4-yl]thiophene-2-carboxylic acid (CID 156759085) is 3-ethoxy-5-[6-(2-quinolin-8-ylethylamino)pyrimidin-4-yl]thiophene-2-carboxylic acid.
What is the SMILES notation for 3-ethoxy-5-[6-(2-quinolin-8-ylethylamino)pyrimidin-4-yl]thiophene-2-carboxylic acid?
The canonical SMILES for 3-ethoxy-5-[6-(2-quinolin-8-ylethylamino)pyrimidin-4-yl]thiophene-2-carboxylic acid is CCOc1cc(-c2cc(NCCc3cccc4cccnc34)ncn2)sc1C(=O)O.
What is the InChIKey of 3-ethoxy-5-[6-(2-quinolin-8-ylethylamino)pyrimidin-4-yl]thiophene-2-carboxylic acid?
The InChIKey is LSMRRTBJUODOJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N4O3S/c1-2-29-17-12-18(30-21(17)22(27)28)16-11-19(26-13-25-16)23-10-8-15-6-3-5-14-7-4-9-24-20(14)15/h3-7,9,11-13H,2,8,10H2,1H3,(H,27,28)(H,23,25,26).
What are the key properties of 3-ethoxy-5-[6-(2-quinolin-8-ylethylamino)pyrimidin-4-yl]thiophene-2-carboxylic acid?
3-ethoxy-5-[6-(2-quinolin-8-ylethylamino)pyrimidin-4-yl]thiophene-2-carboxylic acid has a molecular weight of 420.49 g/mol, XLogP of 4.50, 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-quinolin-8-ylethylamino)pyrimidin-4-yl]thiophene-2-carboxylic acid is sourced from PubChem (CID 156759085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).