2-(diethylamino)ethyl 4-[(7-tert-butyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)amino]benzoate

C27H36N4O2S — CID 21010894

About 2-(diethylamino)ethyl 4-[(7-tert-butyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)amino]benzoate

2-(diethylamino)ethyl 4-[(7-tert-butyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)amino]benzoate (PubChem CID 21010894) has the molecular formula C27H36N4O2S and a molecular weight of 480.68 g/mol. Its IUPAC name is 2-(diethylamino)ethyl 4-[(7-tert-butyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)amino]benzoate.

Molecular Properties

• Compound Name: 2-(diethylamino)ethyl 4-[(7-tert-butyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)amino]benzoate
• PubChem CID: 21010894
• Molecular Formula: C27H36N4O2S
• Molecular Weight: 480.68 g/mol
• Exact Mass: 480.26
• IUPAC Name: 2-(diethylamino)ethyl 4-[(7-tert-butyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)amino]benzoate
• SMILES: CCN(CC)CCOC(=O)c1ccc(Nc2ncnc3sc4c(c23)CCC(C(C)(C)C)C4)cc1
• InChI: InChI=1S/C27H36N4O2S/c1-6-31(7-2)14-15-33-26(32)18-8-11-20(12-9-18)30-24-23-21-13-10-19(27(3,4)5)16-22(21)34-25(23)29-17-28-24/h8-9,11-12,17,19H,6-7,10,13-16H2,1-5H3,(H,28,29,30)
• InChIKey: ASYLYIFROPEMJS-UHFFFAOYSA-N
• XLogP: 6.08
• TPSA: 67.35 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	480.68
LogP ≤ 5	6.08
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-(diethylamino)ethyl 4-[(7-tert-butyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)amino]benzoate?

The IUPAC name of 2-(diethylamino)ethyl 4-[(7-tert-butyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)amino]benzoate (CID 21010894) is 2-(diethylamino)ethyl 4-[(7-tert-butyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)amino]benzoate.

What is the SMILES notation for 2-(diethylamino)ethyl 4-[(7-tert-butyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)amino]benzoate?

The canonical SMILES for 2-(diethylamino)ethyl 4-[(7-tert-butyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)amino]benzoate is CCN(CC)CCOC(=O)c1ccc(Nc2ncnc3sc4c(c23)CCC(C(C)(C)C)C4)cc1.

What is the InChIKey of 2-(diethylamino)ethyl 4-[(7-tert-butyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)amino]benzoate?

The InChIKey is ASYLYIFROPEMJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36N4O2S/c1-6-31(7-2)14-15-33-26(32)18-8-11-20(12-9-18)30-24-23-21-13-10-19(27(3,4)5)16-22(21)34-25(23)29-17-28-24/h8-9,11-12,17,19H,6-7,10,13-16H2,1-5H3,(H,28,29,30).

What are the key properties of 2-(diethylamino)ethyl 4-[(7-tert-butyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)amino]benzoate?

2-(diethylamino)ethyl 4-[(7-tert-butyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)amino]benzoate has a molecular weight of 480.68 g/mol, XLogP of 6.08, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(diethylamino)ethyl 4-[(7-tert-butyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)amino]benzoate is sourced from PubChem (CID 21010894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).