4-[4-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]-6-ethylthieno[2,3-d]pyrimidin-2-yl]cyclohexane-1-carboxylic acid

C25H29N3O4S — CID 23289697

About 4-[4-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]-6-ethylthieno[2,3-d]pyrimidin-2-yl]cyclohexane-1-carboxylic acid

4-[4-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]-6-ethylthieno[2,3-d]pyrimidin-2-yl]cyclohexane-1-carboxylic acid (PubChem CID 23289697) has the molecular formula C25H29N3O4S and a molecular weight of 467.59 g/mol. Its IUPAC name is 4-[4-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]-6-ethylthieno[2,3-d]pyrimidin-2-yl]cyclohexane-1-carboxylic acid.

Molecular Properties

• Compound Name: 4-[4-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]-6-ethylthieno[2,3-d]pyrimidin-2-yl]cyclohexane-1-carboxylic acid
• PubChem CID: 23289697
• Molecular Formula: C25H29N3O4S
• Molecular Weight: 467.59 g/mol
• Exact Mass: 467.19
• IUPAC Name: 4-[4-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]-6-ethylthieno[2,3-d]pyrimidin-2-yl]cyclohexane-1-carboxylic acid
• SMILES: CCc1cc2c(NCCc3ccc4c(c3)OCCO4)nc(C3CCC(C(=O)O)CC3)nc2s1
• InChI: InChI=1S/C25H29N3O4S/c1-2-18-14-19-23(26-10-9-15-3-8-20-21(13-15)32-12-11-31-20)27-22(28-24(19)33-18)16-4-6-17(7-5-16)25(29)30/h3,8,13-14,16-17H,2,4-7,9-12H2,1H3,(H,29,30)(H,26,27,28)
• InChIKey: GOUMGQIDUHJDHA-UHFFFAOYSA-N
• XLogP: 5.04
• TPSA: 93.57 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	467.59
LogP ≤ 5	5.04
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4-[4-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]-6-ethylthieno[2,3-d]pyrimidin-2-yl]cyclohexane-1-carboxylic acid?

The IUPAC name of 4-[4-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]-6-ethylthieno[2,3-d]pyrimidin-2-yl]cyclohexane-1-carboxylic acid (CID 23289697) is 4-[4-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]-6-ethylthieno[2,3-d]pyrimidin-2-yl]cyclohexane-1-carboxylic acid.

What is the SMILES notation for 4-[4-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]-6-ethylthieno[2,3-d]pyrimidin-2-yl]cyclohexane-1-carboxylic acid?

The canonical SMILES for 4-[4-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]-6-ethylthieno[2,3-d]pyrimidin-2-yl]cyclohexane-1-carboxylic acid is CCc1cc2c(NCCc3ccc4c(c3)OCCO4)nc(C3CCC(C(=O)O)CC3)nc2s1.

What is the InChIKey of 4-[4-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]-6-ethylthieno[2,3-d]pyrimidin-2-yl]cyclohexane-1-carboxylic acid?

The InChIKey is GOUMGQIDUHJDHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N3O4S/c1-2-18-14-19-23(26-10-9-15-3-8-20-21(13-15)32-12-11-31-20)27-22(28-24(19)33-18)16-4-6-17(7-5-16)25(29)30/h3,8,13-14,16-17H,2,4-7,9-12H2,1H3,(H,29,30)(H,26,27,28).

What are the key properties of 4-[4-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]-6-ethylthieno[2,3-d]pyrimidin-2-yl]cyclohexane-1-carboxylic acid?

4-[4-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]-6-ethylthieno[2,3-d]pyrimidin-2-yl]cyclohexane-1-carboxylic acid has a molecular weight of 467.59 g/mol, XLogP of 5.04, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]-6-ethylthieno[2,3-d]pyrimidin-2-yl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 23289697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).