[2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] 3-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)propanoate

C22H26N4O4S — CID 26984212

About [2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] 3-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)propanoate

[2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] 3-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)propanoate (PubChem CID 26984212) has the molecular formula C22H26N4O4S and a molecular weight of 442.54 g/mol. Its IUPAC name is [2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] 3-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)propanoate.

Molecular Properties

• Compound Name: [2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] 3-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)propanoate
• PubChem CID: 26984212
• Molecular Formula: C22H26N4O4S
• Molecular Weight: 442.54 g/mol
• Exact Mass: 442.17
• IUPAC Name: [2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] 3-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)propanoate
• SMILES: N#CC1(NC(=O)COC(=O)CCn2cnc3sc4c(c3c2=O)CCCC4)CCCCC1
• InChI: InChI=1S/C22H26N4O4S/c23-13-22(9-4-1-5-10-22)25-17(27)12-30-18(28)8-11-26-14-24-20-19(21(26)29)15-6-2-3-7-16(15)31-20/h14H,1-12H2,(H,25,27)
• InChIKey: XJBAQMRHARCHTH-UHFFFAOYSA-N
• XLogP: 2.61
• TPSA: 114.08 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	442.54
LogP ≤ 5	2.61
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of [2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] 3-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)propanoate?

The IUPAC name of [2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] 3-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)propanoate (CID 26984212) is [2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] 3-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)propanoate.

What is the SMILES notation for [2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] 3-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)propanoate?

The canonical SMILES for [2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] 3-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)propanoate is N#CC1(NC(=O)COC(=O)CCn2cnc3sc4c(c3c2=O)CCCC4)CCCCC1.

What is the InChIKey of [2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] 3-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)propanoate?

The InChIKey is XJBAQMRHARCHTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N4O4S/c23-13-22(9-4-1-5-10-22)25-17(27)12-30-18(28)8-11-26-14-24-20-19(21(26)29)15-6-2-3-7-16(15)31-20/h14H,1-12H2,(H,25,27).

What are the key properties of [2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] 3-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)propanoate?

[2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] 3-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)propanoate has a molecular weight of 442.54 g/mol, XLogP of 2.61, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] 3-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)propanoate is sourced from PubChem (CID 26984212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).