6-chloro-N-[4-(6,7-dihydro-5H-thieno[2,3-b][1,4]oxathiepin-2-yl)-5-(trifluoromethyl)pyrimidin-2-yl]-2-methyl-1,3-dihydroisoindol-5-amine

C21H18ClF3N4OS2 — CID 168889054

About 6-chloro-N-[4-(6,7-dihydro-5H-thieno[2,3-b][1,4]oxathiepin-2-yl)-5-(trifluoromethyl)pyrimidin-2-yl]-2-methyl-1,3-dihydroisoindol-5-amine

6-chloro-N-[4-(6,7-dihydro-5H-thieno[2,3-b][1,4]oxathiepin-2-yl)-5-(trifluoromethyl)pyrimidin-2-yl]-2-methyl-1,3-dihydroisoindol-5-amine (PubChem CID 168889054) has the molecular formula C21H18ClF3N4OS2 and a molecular weight of 498.98 g/mol. Its IUPAC name is 6-chloro-N-[4-(6,7-dihydro-5H-thieno[2,3-b][1,4]oxathiepin-2-yl)-5-(trifluoromethyl)pyrimidin-2-yl]-2-methyl-1,3-dihydroisoindol-5-amine.

Molecular Properties

• Compound Name: 6-chloro-N-[4-(6,7-dihydro-5H-thieno[2,3-b][1,4]oxathiepin-2-yl)-5-(trifluoromethyl)pyrimidin-2-yl]-2-methyl-1,3-dihydroisoindol-5-amine
• PubChem CID: 168889054
• Molecular Formula: C21H18ClF3N4OS2
• Molecular Weight: 498.98 g/mol
• Exact Mass: 498.06
• IUPAC Name: 6-chloro-N-[4-(6,7-dihydro-5H-thieno[2,3-b][1,4]oxathiepin-2-yl)-5-(trifluoromethyl)pyrimidin-2-yl]-2-methyl-1,3-dihydroisoindol-5-amine
• SMILES: CN1Cc2cc(Cl)c(Nc3ncc(C(F)(F)F)c(-c4cc5c(s4)OCCCS5)n3)cc2C1
• InChI: InChI=1S/C21H18ClF3N4OS2/c1-29-9-11-5-14(22)15(6-12(11)10-29)27-20-26-8-13(21(23,24)25)18(28-20)16-7-17-19(32-16)30-3-2-4-31-17/h5-8H,2-4,9-10H2,1H3,(H,26,27,28)
• InChIKey: OPXMPDSWBGEVJL-UHFFFAOYSA-N
• XLogP: 6.44
• TPSA: 50.28 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	498.98
LogP ≤ 5	6.44
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 6-chloro-N-[4-(6,7-dihydro-5H-thieno[2,3-b][1,4]oxathiepin-2-yl)-5-(trifluoromethyl)pyrimidin-2-yl]-2-methyl-1,3-dihydroisoindol-5-amine?

The IUPAC name of 6-chloro-N-[4-(6,7-dihydro-5H-thieno[2,3-b][1,4]oxathiepin-2-yl)-5-(trifluoromethyl)pyrimidin-2-yl]-2-methyl-1,3-dihydroisoindol-5-amine (CID 168889054) is 6-chloro-N-[4-(6,7-dihydro-5H-thieno[2,3-b][1,4]oxathiepin-2-yl)-5-(trifluoromethyl)pyrimidin-2-yl]-2-methyl-1,3-dihydroisoindol-5-amine.

What is the SMILES notation for 6-chloro-N-[4-(6,7-dihydro-5H-thieno[2,3-b][1,4]oxathiepin-2-yl)-5-(trifluoromethyl)pyrimidin-2-yl]-2-methyl-1,3-dihydroisoindol-5-amine?

The canonical SMILES for 6-chloro-N-[4-(6,7-dihydro-5H-thieno[2,3-b][1,4]oxathiepin-2-yl)-5-(trifluoromethyl)pyrimidin-2-yl]-2-methyl-1,3-dihydroisoindol-5-amine is CN1Cc2cc(Cl)c(Nc3ncc(C(F)(F)F)c(-c4cc5c(s4)OCCCS5)n3)cc2C1.

What is the InChIKey of 6-chloro-N-[4-(6,7-dihydro-5H-thieno[2,3-b][1,4]oxathiepin-2-yl)-5-(trifluoromethyl)pyrimidin-2-yl]-2-methyl-1,3-dihydroisoindol-5-amine?

The InChIKey is OPXMPDSWBGEVJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClF3N4OS2/c1-29-9-11-5-14(22)15(6-12(11)10-29)27-20-26-8-13(21(23,24)25)18(28-20)16-7-17-19(32-16)30-3-2-4-31-17/h5-8H,2-4,9-10H2,1H3,(H,26,27,28).

What are the key properties of 6-chloro-N-[4-(6,7-dihydro-5H-thieno[2,3-b][1,4]oxathiepin-2-yl)-5-(trifluoromethyl)pyrimidin-2-yl]-2-methyl-1,3-dihydroisoindol-5-amine?

6-chloro-N-[4-(6,7-dihydro-5H-thieno[2,3-b][1,4]oxathiepin-2-yl)-5-(trifluoromethyl)pyrimidin-2-yl]-2-methyl-1,3-dihydroisoindol-5-amine has a molecular weight of 498.98 g/mol, XLogP of 6.44, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-chloro-N-[4-(6,7-dihydro-5H-thieno[2,3-b][1,4]oxathiepin-2-yl)-5-(trifluoromethyl)pyrimidin-2-yl]-2-methyl-1,3-dihydroisoindol-5-amine is sourced from PubChem (CID 168889054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).