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

C22H21N3O4S2 — CID 135380310

IUPAC3-ethoxy-5-[6-[2-(5-methoxy-1-benzothiophen-6-yl)ethylamino]pyrimidin-4-yl]thiophene-2-carboxylic acid
SMILESCCOc1cc(-c2cc(NCCc3cc4sccc4cc3OC)ncn2)sc1C(=O)O
InChIInChI=1S/C22H21N3O4S2/c1-3-29-17-11-19(31-21(17)22(26)27)15-10-20(25-12-24-15)23-6-4-13-9-18-14(5-7-30-18)8-16(13)28-2/h5,7-12H,3-4,6H2,1-2H3,(H,26,27)(H,23,24,25)
InChIKeyLYDZXEASJPKRPO-UHFFFAOYSA-N
MW455.56 g/mol
LogP5.18
Rot. Bonds9

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

3-ethoxy-5-[6-[2-(5-methoxy-1-benzothiophen-6-yl)ethylamino]pyrimidin-4-yl]thiophene-2-carboxylic acid (PubChem CID 135380310) has the molecular formula C22H21N3O4S2 and a molecular weight of 455.56 g/mol. Its IUPAC name is 3-ethoxy-5-[6-[2-(5-methoxy-1-benzothiophen-6-yl)ethylamino]pyrimidin-4-yl]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name3-ethoxy-5-[6-[2-(5-methoxy-1-benzothiophen-6-yl)ethylamino]pyrimidin-4-yl]thiophene-2-carboxylic acid
PubChem CID135380310
Molecular FormulaC22H21N3O4S2
Molecular Weight455.56 g/mol
Exact Mass455.10
IUPAC Name3-ethoxy-5-[6-[2-(5-methoxy-1-benzothiophen-6-yl)ethylamino]pyrimidin-4-yl]thiophene-2-carboxylic acid
SMILESCCOc1cc(-c2cc(NCCc3cc4sccc4cc3OC)ncn2)sc1C(=O)O
InChIInChI=1S/C22H21N3O4S2/c1-3-29-17-11-19(31-21(17)22(26)27)15-10-20(25-12-24-15)23-6-4-13-9-18-14(5-7-30-18)8-16(13)28-2/h5,7-12H,3-4,6H2,1-2H3,(H,26,27)(H,23,24,25)
InChIKeyLYDZXEASJPKRPO-UHFFFAOYSA-N
XLogP5.18
TPSA93.57 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.56
LogP ≤ 55.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-ethoxy-5-[6-[2-(5-methoxy-1-benzothiophen-6-yl)ethylamino]pyrimidin-4-yl]thiophene-2-carboxylic acid?
The IUPAC name of 3-ethoxy-5-[6-[2-(5-methoxy-1-benzothiophen-6-yl)ethylamino]pyrimidin-4-yl]thiophene-2-carboxylic acid (CID 135380310) is 3-ethoxy-5-[6-[2-(5-methoxy-1-benzothiophen-6-yl)ethylamino]pyrimidin-4-yl]thiophene-2-carboxylic acid.
What is the SMILES notation for 3-ethoxy-5-[6-[2-(5-methoxy-1-benzothiophen-6-yl)ethylamino]pyrimidin-4-yl]thiophene-2-carboxylic acid?
The canonical SMILES for 3-ethoxy-5-[6-[2-(5-methoxy-1-benzothiophen-6-yl)ethylamino]pyrimidin-4-yl]thiophene-2-carboxylic acid is CCOc1cc(-c2cc(NCCc3cc4sccc4cc3OC)ncn2)sc1C(=O)O.
What is the InChIKey of 3-ethoxy-5-[6-[2-(5-methoxy-1-benzothiophen-6-yl)ethylamino]pyrimidin-4-yl]thiophene-2-carboxylic acid?
The InChIKey is LYDZXEASJPKRPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N3O4S2/c1-3-29-17-11-19(31-21(17)22(26)27)15-10-20(25-12-24-15)23-6-4-13-9-18-14(5-7-30-18)8-16(13)28-2/h5,7-12H,3-4,6H2,1-2H3,(H,26,27)(H,23,24,25).
What are the key properties of 3-ethoxy-5-[6-[2-(5-methoxy-1-benzothiophen-6-yl)ethylamino]pyrimidin-4-yl]thiophene-2-carboxylic acid?
3-ethoxy-5-[6-[2-(5-methoxy-1-benzothiophen-6-yl)ethylamino]pyrimidin-4-yl]thiophene-2-carboxylic acid has a molecular weight of 455.56 g/mol, XLogP of 5.18, 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-(5-methoxy-1-benzothiophen-6-yl)ethylamino]pyrimidin-4-yl]thiophene-2-carboxylic acid is sourced from PubChem (CID 135380310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).