7-chloro-N-[4-(1-oxo-3,4-dihydro-2H-thieno[3,2-f][1,5,2]dithiazepin-7-yl)-5-(trifluoromethyl)pyrimidin-2-yl]-1,2,3,4-tetrahydroisoquinolin-6-amine

C20H17ClF3N5OS3 — CID 170570066

About 7-chloro-N-[4-(1-oxo-3,4-dihydro-2H-thieno[3,2-f][1,5,2]dithiazepin-7-yl)-5-(trifluoromethyl)pyrimidin-2-yl]-1,2,3,4-tetrahydroisoquinolin-6-amine

7-chloro-N-[4-(1-oxo-3,4-dihydro-2H-thieno[3,2-f][1,5,2]dithiazepin-7-yl)-5-(trifluoromethyl)pyrimidin-2-yl]-1,2,3,4-tetrahydroisoquinolin-6-amine (PubChem CID 170570066) has the molecular formula C20H17ClF3N5OS3 and a molecular weight of 532.04 g/mol. Its IUPAC name is 7-chloro-N-[4-(1-oxo-3,4-dihydro-2H-thieno[3,2-f][1,5,2]dithiazepin-7-yl)-5-(trifluoromethyl)pyrimidin-2-yl]-1,2,3,4-tetrahydroisoquinolin-6-amine.

Molecular Properties

• Compound Name: 7-chloro-N-[4-(1-oxo-3,4-dihydro-2H-thieno[3,2-f][1,5,2]dithiazepin-7-yl)-5-(trifluoromethyl)pyrimidin-2-yl]-1,2,3,4-tetrahydroisoquinolin-6-amine
• PubChem CID: 170570066
• Molecular Formula: C20H17ClF3N5OS3
• Molecular Weight: 532.04 g/mol
• Exact Mass: 531.02
• IUPAC Name: 7-chloro-N-[4-(1-oxo-3,4-dihydro-2H-thieno[3,2-f][1,5,2]dithiazepin-7-yl)-5-(trifluoromethyl)pyrimidin-2-yl]-1,2,3,4-tetrahydroisoquinolin-6-amine
• SMILES: O=S1NCCSc2cc(-c3nc(Nc4cc5c(cc4Cl)CNCC5)ncc3C(F)(F)F)sc21
• InChI: InChI=1S/C20H17ClF3N5OS3/c21-13-5-11-8-25-2-1-10(11)6-14(13)28-19-26-9-12(20(22,23)24)17(29-19)15-7-16-18(32-15)33(30)27-3-4-31-16/h5-7,9,25,27H,1-4,8H2,(H,26,28,29)
• InChIKey: GMRWROQREZUEJN-UHFFFAOYSA-N
• XLogP: 4.98
• TPSA: 78.94 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	532.04
LogP ≤ 5	4.98
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 7-chloro-N-[4-(1-oxo-3,4-dihydro-2H-thieno[3,2-f][1,5,2]dithiazepin-7-yl)-5-(trifluoromethyl)pyrimidin-2-yl]-1,2,3,4-tetrahydroisoquinolin-6-amine?

The IUPAC name of 7-chloro-N-[4-(1-oxo-3,4-dihydro-2H-thieno[3,2-f][1,5,2]dithiazepin-7-yl)-5-(trifluoromethyl)pyrimidin-2-yl]-1,2,3,4-tetrahydroisoquinolin-6-amine (CID 170570066) is 7-chloro-N-[4-(1-oxo-3,4-dihydro-2H-thieno[3,2-f][1,5,2]dithiazepin-7-yl)-5-(trifluoromethyl)pyrimidin-2-yl]-1,2,3,4-tetrahydroisoquinolin-6-amine.

What is the SMILES notation for 7-chloro-N-[4-(1-oxo-3,4-dihydro-2H-thieno[3,2-f][1,5,2]dithiazepin-7-yl)-5-(trifluoromethyl)pyrimidin-2-yl]-1,2,3,4-tetrahydroisoquinolin-6-amine?

The canonical SMILES for 7-chloro-N-[4-(1-oxo-3,4-dihydro-2H-thieno[3,2-f][1,5,2]dithiazepin-7-yl)-5-(trifluoromethyl)pyrimidin-2-yl]-1,2,3,4-tetrahydroisoquinolin-6-amine is O=S1NCCSc2cc(-c3nc(Nc4cc5c(cc4Cl)CNCC5)ncc3C(F)(F)F)sc21.

What is the InChIKey of 7-chloro-N-[4-(1-oxo-3,4-dihydro-2H-thieno[3,2-f][1,5,2]dithiazepin-7-yl)-5-(trifluoromethyl)pyrimidin-2-yl]-1,2,3,4-tetrahydroisoquinolin-6-amine?

The InChIKey is GMRWROQREZUEJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17ClF3N5OS3/c21-13-5-11-8-25-2-1-10(11)6-14(13)28-19-26-9-12(20(22,23)24)17(29-19)15-7-16-18(32-15)33(30)27-3-4-31-16/h5-7,9,25,27H,1-4,8H2,(H,26,28,29).

What are the key properties of 7-chloro-N-[4-(1-oxo-3,4-dihydro-2H-thieno[3,2-f][1,5,2]dithiazepin-7-yl)-5-(trifluoromethyl)pyrimidin-2-yl]-1,2,3,4-tetrahydroisoquinolin-6-amine?

7-chloro-N-[4-(1-oxo-3,4-dihydro-2H-thieno[3,2-f][1,5,2]dithiazepin-7-yl)-5-(trifluoromethyl)pyrimidin-2-yl]-1,2,3,4-tetrahydroisoquinolin-6-amine has a molecular weight of 532.04 g/mol, XLogP of 4.98, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 7-chloro-N-[4-(1-oxo-3,4-dihydro-2H-thieno[3,2-f][1,5,2]dithiazepin-7-yl)-5-(trifluoromethyl)pyrimidin-2-yl]-1,2,3,4-tetrahydroisoquinolin-6-amine is sourced from PubChem (CID 170570066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).