3-ethoxy-5-[6-[2-(6-methoxyquinolin-5-yl)ethylamino]pyrimidin-4-yl]thiophene-2-carboxylic acid

C23H22N4O4S — CID 142473100

IUPAC3-ethoxy-5-[6-[2-(6-methoxyquinolin-5-yl)ethylamino]pyrimidin-4-yl]thiophene-2-carboxylic acid
SMILESCCOc1cc(-c2cc(NCCc3c(OC)ccc4ncccc34)ncn2)sc1C(=O)O
InChIInChI=1S/C23H22N4O4S/c1-3-31-19-12-20(32-22(19)23(28)29)17-11-21(27-13-26-17)25-10-8-15-14-5-4-9-24-16(14)6-7-18(15)30-2/h4-7,9,11-13H,3,8,10H2,1-2H3,(H,28,29)(H,25,26,27)
InChIKeyGKGVPMSRMXRVGT-UHFFFAOYSA-N
MW450.52 g/mol
LogP4.51
Rot. Bonds9

About 3-ethoxy-5-[6-[2-(6-methoxyquinolin-5-yl)ethylamino]pyrimidin-4-yl]thiophene-2-carboxylic acid

3-ethoxy-5-[6-[2-(6-methoxyquinolin-5-yl)ethylamino]pyrimidin-4-yl]thiophene-2-carboxylic acid (PubChem CID 142473100) has the molecular formula C23H22N4O4S and a molecular weight of 450.52 g/mol. Its IUPAC name is 3-ethoxy-5-[6-[2-(6-methoxyquinolin-5-yl)ethylamino]pyrimidin-4-yl]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name3-ethoxy-5-[6-[2-(6-methoxyquinolin-5-yl)ethylamino]pyrimidin-4-yl]thiophene-2-carboxylic acid
PubChem CID142473100
Molecular FormulaC23H22N4O4S
Molecular Weight450.52 g/mol
Exact Mass450.14
IUPAC Name3-ethoxy-5-[6-[2-(6-methoxyquinolin-5-yl)ethylamino]pyrimidin-4-yl]thiophene-2-carboxylic acid
SMILESCCOc1cc(-c2cc(NCCc3c(OC)ccc4ncccc34)ncn2)sc1C(=O)O
InChIInChI=1S/C23H22N4O4S/c1-3-31-19-12-20(32-22(19)23(28)29)17-11-21(27-13-26-17)25-10-8-15-14-5-4-9-24-16(14)6-7-18(15)30-2/h4-7,9,11-13H,3,8,10H2,1-2H3,(H,28,29)(H,25,26,27)
InChIKeyGKGVPMSRMXRVGT-UHFFFAOYSA-N
XLogP4.51
TPSA106.46 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.52
LogP ≤ 54.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

2-ethoxy-4-[6-[2-(6-methoxyquinolin-5-yl)ethylamino]pyrimidin-4-yl]phenol
CID 137278874
5-[6-[2-(2-cyano-8-fluoro-5-methoxynaphthalen-1-yl)ethylamino]pyrimidin-4-yl]-3-ethoxythiophene-2-carboxylic acid
CID 135380749
2-[3-ethoxy-5-[6-[2-(2-methoxynaphthalen-1-yl)ethylamino]pyrimidin-4-yl]thiophen-2-yl]acetic acid
CID 135380472
5-[6-[2-(2,3-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-(5-ethoxy-1,3-benzodioxol-4-yl)ethylamino]pyrimidin-4-yl]thiophene-2-carboxylic acid
CID 142473088
3-ethoxy-5-[6-(2-indol-1-ylethylamino)pyrimidin-4-yl]thiophene-2-carboxylic acid
CID 166687855
2-[2-ethoxy-4-[6-[2-(2-methoxynaphthalen-1-yl)ethylamino]pyrimidin-4-yl]phenoxy]acetic acid
CID 156759103
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-(4-chloro-2-nitrophenyl)ethylamino]pyrimidin-4-yl]-3-ethoxythiophene-2-carboxylic acid
CID 146624158
1-[3-ethoxy-5-[6-[2-(7-fluoro-4-methoxy-2-methylindol-1-yl)ethylamino]pyrimidin-4-yl]thiophen-2-yl]ethanone
CID 135333170
3-[3-ethoxy-5-[6-(2-quinolin-5-ylethylamino)pyrimidin-4-yl]thiophen-2-yl]-4H-1,2,4-oxadiazol-5-one
CID 137278795

Frequently Asked Questions

What is the IUPAC name of 3-ethoxy-5-[6-[2-(6-methoxyquinolin-5-yl)ethylamino]pyrimidin-4-yl]thiophene-2-carboxylic acid?
The IUPAC name of 3-ethoxy-5-[6-[2-(6-methoxyquinolin-5-yl)ethylamino]pyrimidin-4-yl]thiophene-2-carboxylic acid (CID 142473100) is 3-ethoxy-5-[6-[2-(6-methoxyquinolin-5-yl)ethylamino]pyrimidin-4-yl]thiophene-2-carboxylic acid.
What is the SMILES notation for 3-ethoxy-5-[6-[2-(6-methoxyquinolin-5-yl)ethylamino]pyrimidin-4-yl]thiophene-2-carboxylic acid?
The canonical SMILES for 3-ethoxy-5-[6-[2-(6-methoxyquinolin-5-yl)ethylamino]pyrimidin-4-yl]thiophene-2-carboxylic acid is CCOc1cc(-c2cc(NCCc3c(OC)ccc4ncccc34)ncn2)sc1C(=O)O.
What is the InChIKey of 3-ethoxy-5-[6-[2-(6-methoxyquinolin-5-yl)ethylamino]pyrimidin-4-yl]thiophene-2-carboxylic acid?
The InChIKey is GKGVPMSRMXRVGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N4O4S/c1-3-31-19-12-20(32-22(19)23(28)29)17-11-21(27-13-26-17)25-10-8-15-14-5-4-9-24-16(14)6-7-18(15)30-2/h4-7,9,11-13H,3,8,10H2,1-2H3,(H,28,29)(H,25,26,27).
What are the key properties of 3-ethoxy-5-[6-[2-(6-methoxyquinolin-5-yl)ethylamino]pyrimidin-4-yl]thiophene-2-carboxylic acid?
3-ethoxy-5-[6-[2-(6-methoxyquinolin-5-yl)ethylamino]pyrimidin-4-yl]thiophene-2-carboxylic acid has a molecular weight of 450.52 g/mol, XLogP of 4.51, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethoxy-5-[6-[2-(6-methoxyquinolin-5-yl)ethylamino]pyrimidin-4-yl]thiophene-2-carboxylic acid is sourced from PubChem (CID 142473100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).