tert-butyl N-[4-[[5-(2-cyanoethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]oxy]cyclohexyl]carbamate

C24H32N4O3S — CID 123440792

About tert-butyl N-[4-[[5-(2-cyanoethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]oxy]cyclohexyl]carbamate

tert-butyl N-[4-[[5-(2-cyanoethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]oxy]cyclohexyl]carbamate (PubChem CID 123440792) has the molecular formula C24H32N4O3S and a molecular weight of 456.61 g/mol. Its IUPAC name is tert-butyl N-[4-[[5-(2-cyanoethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]oxy]cyclohexyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[4-[[5-(2-cyanoethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]oxy]cyclohexyl]carbamate
• PubChem CID: 123440792
• Molecular Formula: C24H32N4O3S
• Molecular Weight: 456.61 g/mol
• Exact Mass: 456.22
• IUPAC Name: tert-butyl N-[4-[[5-(2-cyanoethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]oxy]cyclohexyl]carbamate
• SMILES: CC(C)(C)OC(=O)NC1CCC(Oc2ncnc3sc4c(c23)C(CCC#N)CCC4)CC1
• InChI: InChI=1S/C24H32N4O3S/c1-24(2,3)31-23(29)28-16-9-11-17(12-10-16)30-21-20-19-15(7-5-13-25)6-4-8-18(19)32-22(20)27-14-26-21/h14-17H,4-12H2,1-3H3,(H,28,29)
• InChIKey: QCFGNFLKGYGOND-UHFFFAOYSA-N
• XLogP: 5.63
• TPSA: 97.13 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	456.61
LogP ≤ 5	5.63
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-[[5-(2-cyanoethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]oxy]cyclohexyl]carbamate?

The IUPAC name of tert-butyl N-[4-[[5-(2-cyanoethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]oxy]cyclohexyl]carbamate (CID 123440792) is tert-butyl N-[4-[[5-(2-cyanoethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]oxy]cyclohexyl]carbamate.

What is the SMILES notation for tert-butyl N-[4-[[5-(2-cyanoethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]oxy]cyclohexyl]carbamate?

The canonical SMILES for tert-butyl N-[4-[[5-(2-cyanoethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]oxy]cyclohexyl]carbamate is CC(C)(C)OC(=O)NC1CCC(Oc2ncnc3sc4c(c23)C(CCC#N)CCC4)CC1.

What is the InChIKey of tert-butyl N-[4-[[5-(2-cyanoethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]oxy]cyclohexyl]carbamate?

The InChIKey is QCFGNFLKGYGOND-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32N4O3S/c1-24(2,3)31-23(29)28-16-9-11-17(12-10-16)30-21-20-19-15(7-5-13-25)6-4-8-18(19)32-22(20)27-14-26-21/h14-17H,4-12H2,1-3H3,(H,28,29).

What are the key properties of tert-butyl N-[4-[[5-(2-cyanoethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]oxy]cyclohexyl]carbamate?

tert-butyl N-[4-[[5-(2-cyanoethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]oxy]cyclohexyl]carbamate has a molecular weight of 456.61 g/mol, XLogP of 5.63, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[4-[[5-(2-cyanoethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]oxy]cyclohexyl]carbamate is sourced from PubChem (CID 123440792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).