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

C24H25F3N4OS2 — CID 170570179

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

N-[4-(6,7-dihydro-5H-thieno[2,3-b][1,4]oxathiepin-2-yl)-5-(trifluoromethyl)pyrimidin-2-yl]-7-ethyl-2-methyl-3,4-dihydro-1H-isoquinolin-6-amine (PubChem CID 170570179) has the molecular formula C24H25F3N4OS2 and a molecular weight of 506.62 g/mol. Its IUPAC name is N-[4-(6,7-dihydro-5H-thieno[2,3-b][1,4]oxathiepin-2-yl)-5-(trifluoromethyl)pyrimidin-2-yl]-7-ethyl-2-methyl-3,4-dihydro-1H-isoquinolin-6-amine.

Molecular Properties

• Compound Name: N-[4-(6,7-dihydro-5H-thieno[2,3-b][1,4]oxathiepin-2-yl)-5-(trifluoromethyl)pyrimidin-2-yl]-7-ethyl-2-methyl-3,4-dihydro-1H-isoquinolin-6-amine
• PubChem CID: 170570179
• Molecular Formula: C24H25F3N4OS2
• Molecular Weight: 506.62 g/mol
• Exact Mass: 506.14
• IUPAC Name: N-[4-(6,7-dihydro-5H-thieno[2,3-b][1,4]oxathiepin-2-yl)-5-(trifluoromethyl)pyrimidin-2-yl]-7-ethyl-2-methyl-3,4-dihydro-1H-isoquinolin-6-amine
• SMILES: CCc1cc2c(cc1Nc1ncc(C(F)(F)F)c(-c3cc4c(s3)OCCCS4)n1)CCN(C)C2
• InChI: InChI=1S/C24H25F3N4OS2/c1-3-14-9-16-13-31(2)6-5-15(16)10-18(14)29-23-28-12-17(24(25,26)27)21(30-23)19-11-20-22(34-19)32-7-4-8-33-20/h9-12H,3-8,13H2,1-2H3,(H,28,29,30)
• InChIKey: PCZOMTHJEDEKGG-UHFFFAOYSA-N
• XLogP: 6.39
• TPSA: 50.28 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	506.62
LogP ≤ 5	6.39
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of N-[4-(6,7-dihydro-5H-thieno[2,3-b][1,4]oxathiepin-2-yl)-5-(trifluoromethyl)pyrimidin-2-yl]-7-ethyl-2-methyl-3,4-dihydro-1H-isoquinolin-6-amine (CID 170570179) is N-[4-(6,7-dihydro-5H-thieno[2,3-b][1,4]oxathiepin-2-yl)-5-(trifluoromethyl)pyrimidin-2-yl]-7-ethyl-2-methyl-3,4-dihydro-1H-isoquinolin-6-amine.

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

The canonical SMILES for N-[4-(6,7-dihydro-5H-thieno[2,3-b][1,4]oxathiepin-2-yl)-5-(trifluoromethyl)pyrimidin-2-yl]-7-ethyl-2-methyl-3,4-dihydro-1H-isoquinolin-6-amine is CCc1cc2c(cc1Nc1ncc(C(F)(F)F)c(-c3cc4c(s3)OCCCS4)n1)CCN(C)C2.

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

The InChIKey is PCZOMTHJEDEKGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25F3N4OS2/c1-3-14-9-16-13-31(2)6-5-15(16)10-18(14)29-23-28-12-17(24(25,26)27)21(30-23)19-11-20-22(34-19)32-7-4-8-33-20/h9-12H,3-8,13H2,1-2H3,(H,28,29,30).

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

N-[4-(6,7-dihydro-5H-thieno[2,3-b][1,4]oxathiepin-2-yl)-5-(trifluoromethyl)pyrimidin-2-yl]-7-ethyl-2-methyl-3,4-dihydro-1H-isoquinolin-6-amine has a molecular weight of 506.62 g/mol, XLogP of 6.39, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-(6,7-dihydro-5H-thieno[2,3-b][1,4]oxathiepin-2-yl)-5-(trifluoromethyl)pyrimidin-2-yl]-7-ethyl-2-methyl-3,4-dihydro-1H-isoquinolin-6-amine is sourced from PubChem (CID 170570179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).