(2,6-dimethylmorpholin-4-yl)-[4-[5-ethenyl-4-(methylamino)-2-methylsulfanylanilino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]methanone

C27H33N5O2S2 — CID 123417765

About (2,6-dimethylmorpholin-4-yl)-[4-[5-ethenyl-4-(methylamino)-2-methylsulfanylanilino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]methanone

(2,6-dimethylmorpholin-4-yl)-[4-[5-ethenyl-4-(methylamino)-2-methylsulfanylanilino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]methanone (PubChem CID 123417765) has the molecular formula C27H33N5O2S2 and a molecular weight of 523.73 g/mol. Its IUPAC name is (2,6-dimethylmorpholin-4-yl)-[4-[5-ethenyl-4-(methylamino)-2-methylsulfanylanilino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]methanone.

Molecular Properties

• Compound Name: (2,6-dimethylmorpholin-4-yl)-[4-[5-ethenyl-4-(methylamino)-2-methylsulfanylanilino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]methanone
• PubChem CID: 123417765
• Molecular Formula: C27H33N5O2S2
• Molecular Weight: 523.73 g/mol
• Exact Mass: 523.21
• IUPAC Name: (2,6-dimethylmorpholin-4-yl)-[4-[5-ethenyl-4-(methylamino)-2-methylsulfanylanilino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]methanone
• SMILES: C=Cc1cc(Nc2ncnc3sc4c(c23)CCC(C(=O)N2CC(C)OC(C)C2)C4)c(SC)cc1NC
• InChI: InChI=1S/C27H33N5O2S2/c1-6-17-9-21(23(35-5)11-20(17)28-4)31-25-24-19-8-7-18(10-22(19)36-26(24)30-14-29-25)27(33)32-12-15(2)34-16(3)13-32/h6,9,11,14-16,18,28H,1,7-8,10,12-13H2,2-5H3,(H,29,30,31)
• InChIKey: JUJLAFDZIBMZTE-UHFFFAOYSA-N
• XLogP: 5.58
• TPSA: 79.38 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	523.73
LogP ≤ 5	5.58
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (2,6-dimethylmorpholin-4-yl)-[4-[5-ethenyl-4-(methylamino)-2-methylsulfanylanilino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]methanone?

The IUPAC name of (2,6-dimethylmorpholin-4-yl)-[4-[5-ethenyl-4-(methylamino)-2-methylsulfanylanilino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]methanone (CID 123417765) is (2,6-dimethylmorpholin-4-yl)-[4-[5-ethenyl-4-(methylamino)-2-methylsulfanylanilino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]methanone.

What is the SMILES notation for (2,6-dimethylmorpholin-4-yl)-[4-[5-ethenyl-4-(methylamino)-2-methylsulfanylanilino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]methanone?

The canonical SMILES for (2,6-dimethylmorpholin-4-yl)-[4-[5-ethenyl-4-(methylamino)-2-methylsulfanylanilino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]methanone is C=Cc1cc(Nc2ncnc3sc4c(c23)CCC(C(=O)N2CC(C)OC(C)C2)C4)c(SC)cc1NC.

What is the InChIKey of (2,6-dimethylmorpholin-4-yl)-[4-[5-ethenyl-4-(methylamino)-2-methylsulfanylanilino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]methanone?

The InChIKey is JUJLAFDZIBMZTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33N5O2S2/c1-6-17-9-21(23(35-5)11-20(17)28-4)31-25-24-19-8-7-18(10-22(19)36-26(24)30-14-29-25)27(33)32-12-15(2)34-16(3)13-32/h6,9,11,14-16,18,28H,1,7-8,10,12-13H2,2-5H3,(H,29,30,31).

What are the key properties of (2,6-dimethylmorpholin-4-yl)-[4-[5-ethenyl-4-(methylamino)-2-methylsulfanylanilino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]methanone?

(2,6-dimethylmorpholin-4-yl)-[4-[5-ethenyl-4-(methylamino)-2-methylsulfanylanilino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]methanone has a molecular weight of 523.73 g/mol, XLogP of 5.58, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2,6-dimethylmorpholin-4-yl)-[4-[5-ethenyl-4-(methylamino)-2-methylsulfanylanilino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]methanone is sourced from PubChem (CID 123417765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).