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

C21H18FN3O3S2 — CID 135382225

IUPAC3-ethoxy-5-[6-[2-(4-fluoro-1-benzothiophen-5-yl)ethylamino]pyrimidin-4-yl]thiophene-2-carboxylic acid
SMILESCCOc1cc(-c2cc(NCCc3ccc4sccc4c3F)ncn2)sc1C(=O)O
InChIInChI=1S/C21H18FN3O3S2/c1-2-28-15-10-17(30-20(15)21(26)27)14-9-18(25-11-24-14)23-7-5-12-3-4-16-13(19(12)22)6-8-29-16/h3-4,6,8-11H,2,5,7H2,1H3,(H,26,27)(H,23,24,25)
InChIKeyKYKZPBGOBWSCOS-UHFFFAOYSA-N
MW443.53 g/mol
LogP5.31
Rot. Bonds8

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

3-ethoxy-5-[6-[2-(4-fluoro-1-benzothiophen-5-yl)ethylamino]pyrimidin-4-yl]thiophene-2-carboxylic acid (PubChem CID 135382225) has the molecular formula C21H18FN3O3S2 and a molecular weight of 443.53 g/mol. Its IUPAC name is 3-ethoxy-5-[6-[2-(4-fluoro-1-benzothiophen-5-yl)ethylamino]pyrimidin-4-yl]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name3-ethoxy-5-[6-[2-(4-fluoro-1-benzothiophen-5-yl)ethylamino]pyrimidin-4-yl]thiophene-2-carboxylic acid
PubChem CID135382225
Molecular FormulaC21H18FN3O3S2
Molecular Weight443.53 g/mol
Exact Mass443.08
IUPAC Name3-ethoxy-5-[6-[2-(4-fluoro-1-benzothiophen-5-yl)ethylamino]pyrimidin-4-yl]thiophene-2-carboxylic acid
SMILESCCOc1cc(-c2cc(NCCc3ccc4sccc4c3F)ncn2)sc1C(=O)O
InChIInChI=1S/C21H18FN3O3S2/c1-2-28-15-10-17(30-20(15)21(26)27)14-9-18(25-11-24-14)23-7-5-12-3-4-16-13(19(12)22)6-8-29-16/h3-4,6,8-11H,2,5,7H2,1H3,(H,26,27)(H,23,24,25)
InChIKeyKYKZPBGOBWSCOS-UHFFFAOYSA-N
XLogP5.31
TPSA84.34 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.53
LogP ≤ 55.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 3-ethoxy-5-[6-[2-(4-fluoro-1-benzothiophen-5-yl)ethylamino]pyrimidin-4-yl]thiophene-2-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-ethoxy-5-[6-[2-(4-fluoro-1-benzothiophen-5-yl)ethylamino]pyrimidin-4-yl]thiophene-2-carboxylic acid?
The IUPAC name of 3-ethoxy-5-[6-[2-(4-fluoro-1-benzothiophen-5-yl)ethylamino]pyrimidin-4-yl]thiophene-2-carboxylic acid (CID 135382225) is 3-ethoxy-5-[6-[2-(4-fluoro-1-benzothiophen-5-yl)ethylamino]pyrimidin-4-yl]thiophene-2-carboxylic acid.
What is the SMILES notation for 3-ethoxy-5-[6-[2-(4-fluoro-1-benzothiophen-5-yl)ethylamino]pyrimidin-4-yl]thiophene-2-carboxylic acid?
The canonical SMILES for 3-ethoxy-5-[6-[2-(4-fluoro-1-benzothiophen-5-yl)ethylamino]pyrimidin-4-yl]thiophene-2-carboxylic acid is CCOc1cc(-c2cc(NCCc3ccc4sccc4c3F)ncn2)sc1C(=O)O.
What is the InChIKey of 3-ethoxy-5-[6-[2-(4-fluoro-1-benzothiophen-5-yl)ethylamino]pyrimidin-4-yl]thiophene-2-carboxylic acid?
The InChIKey is KYKZPBGOBWSCOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18FN3O3S2/c1-2-28-15-10-17(30-20(15)21(26)27)14-9-18(25-11-24-14)23-7-5-12-3-4-16-13(19(12)22)6-8-29-16/h3-4,6,8-11H,2,5,7H2,1H3,(H,26,27)(H,23,24,25).
What are the key properties of 3-ethoxy-5-[6-[2-(4-fluoro-1-benzothiophen-5-yl)ethylamino]pyrimidin-4-yl]thiophene-2-carboxylic acid?
3-ethoxy-5-[6-[2-(4-fluoro-1-benzothiophen-5-yl)ethylamino]pyrimidin-4-yl]thiophene-2-carboxylic acid has a molecular weight of 443.53 g/mol, XLogP of 5.31, 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-(4-fluoro-1-benzothiophen-5-yl)ethylamino]pyrimidin-4-yl]thiophene-2-carboxylic acid is sourced from PubChem (CID 135382225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).