3-ethoxy-5-[6-[2-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]pyrimidin-4-yl]thiophene-2-carboxylic acid

C22H23N3O5S — CID 135380416

IUPAC3-ethoxy-5-[6-[2-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]pyrimidin-4-yl]thiophene-2-carboxylic acid
SMILESCCOc1cc(-c2cc(NCCc3cc4c(cc3C)OCCO4)ncn2)sc1C(=O)O
InChIInChI=1S/C22H23N3O5S/c1-3-28-18-11-19(31-21(18)22(26)27)15-10-20(25-12-24-15)23-5-4-14-9-17-16(8-13(14)2)29-6-7-30-17/h8-12H,3-7H2,1-2H3,(H,26,27)(H,23,24,25)
InChIKeyKTIVZNOZWNPPJE-UHFFFAOYSA-N
MW441.51 g/mol
LogP4.04
Rot. Bonds8

About 3-ethoxy-5-[6-[2-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]pyrimidin-4-yl]thiophene-2-carboxylic acid

3-ethoxy-5-[6-[2-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]pyrimidin-4-yl]thiophene-2-carboxylic acid (PubChem CID 135380416) has the molecular formula C22H23N3O5S and a molecular weight of 441.51 g/mol. Its IUPAC name is 3-ethoxy-5-[6-[2-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]pyrimidin-4-yl]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name3-ethoxy-5-[6-[2-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]pyrimidin-4-yl]thiophene-2-carboxylic acid
PubChem CID135380416
Molecular FormulaC22H23N3O5S
Molecular Weight441.51 g/mol
Exact Mass441.14
IUPAC Name3-ethoxy-5-[6-[2-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]pyrimidin-4-yl]thiophene-2-carboxylic acid
SMILESCCOc1cc(-c2cc(NCCc3cc4c(cc3C)OCCO4)ncn2)sc1C(=O)O
InChIInChI=1S/C22H23N3O5S/c1-3-28-18-11-19(31-21(18)22(26)27)15-10-20(25-12-24-15)23-5-4-14-9-17-16(8-13(14)2)29-6-7-30-17/h8-12H,3-7H2,1-2H3,(H,26,27)(H,23,24,25)
InChIKeyKTIVZNOZWNPPJE-UHFFFAOYSA-N
XLogP4.04
TPSA102.80 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.51
LogP ≤ 54.04
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-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]pyrimidin-4-yl]thiophene-2-carboxylic acid?
The IUPAC name of 3-ethoxy-5-[6-[2-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]pyrimidin-4-yl]thiophene-2-carboxylic acid (CID 135380416) is 3-ethoxy-5-[6-[2-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]pyrimidin-4-yl]thiophene-2-carboxylic acid.
What is the SMILES notation for 3-ethoxy-5-[6-[2-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]pyrimidin-4-yl]thiophene-2-carboxylic acid?
The canonical SMILES for 3-ethoxy-5-[6-[2-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]pyrimidin-4-yl]thiophene-2-carboxylic acid is CCOc1cc(-c2cc(NCCc3cc4c(cc3C)OCCO4)ncn2)sc1C(=O)O.
What is the InChIKey of 3-ethoxy-5-[6-[2-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]pyrimidin-4-yl]thiophene-2-carboxylic acid?
The InChIKey is KTIVZNOZWNPPJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N3O5S/c1-3-28-18-11-19(31-21(18)22(26)27)15-10-20(25-12-24-15)23-5-4-14-9-17-16(8-13(14)2)29-6-7-30-17/h8-12H,3-7H2,1-2H3,(H,26,27)(H,23,24,25).
What are the key properties of 3-ethoxy-5-[6-[2-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]pyrimidin-4-yl]thiophene-2-carboxylic acid?
3-ethoxy-5-[6-[2-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]pyrimidin-4-yl]thiophene-2-carboxylic acid has a molecular weight of 441.51 g/mol, XLogP of 4.04, 8 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-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]pyrimidin-4-yl]thiophene-2-carboxylic acid is sourced from PubChem (CID 135380416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).