7-chloro-N-[4-[5-(1,1-dioxothian-4-yl)-4-methylsulfonylthiophen-2-yl]-5-(trifluoromethyl)pyrimidin-2-yl]-1,2,3,4-tetrahydroisoquinolin-6-amine

C24H24ClF3N4O4S3 — CID 170569962

About 7-chloro-N-[4-[5-(1,1-dioxothian-4-yl)-4-methylsulfonylthiophen-2-yl]-5-(trifluoromethyl)pyrimidin-2-yl]-1,2,3,4-tetrahydroisoquinolin-6-amine

7-chloro-N-[4-[5-(1,1-dioxothian-4-yl)-4-methylsulfonylthiophen-2-yl]-5-(trifluoromethyl)pyrimidin-2-yl]-1,2,3,4-tetrahydroisoquinolin-6-amine (PubChem CID 170569962) has the molecular formula C24H24ClF3N4O4S3 and a molecular weight of 621.13 g/mol. Its IUPAC name is 7-chloro-N-[4-[5-(1,1-dioxothian-4-yl)-4-methylsulfonylthiophen-2-yl]-5-(trifluoromethyl)pyrimidin-2-yl]-1,2,3,4-tetrahydroisoquinolin-6-amine.

Molecular Properties

• Compound Name: 7-chloro-N-[4-[5-(1,1-dioxothian-4-yl)-4-methylsulfonylthiophen-2-yl]-5-(trifluoromethyl)pyrimidin-2-yl]-1,2,3,4-tetrahydroisoquinolin-6-amine
• PubChem CID: 170569962
• Molecular Formula: C24H24ClF3N4O4S3
• Molecular Weight: 621.13 g/mol
• Exact Mass: 620.06
• IUPAC Name: 7-chloro-N-[4-[5-(1,1-dioxothian-4-yl)-4-methylsulfonylthiophen-2-yl]-5-(trifluoromethyl)pyrimidin-2-yl]-1,2,3,4-tetrahydroisoquinolin-6-amine
• SMILES: CS(=O)(=O)c1cc(-c2nc(Nc3cc4c(cc3Cl)CNCC4)ncc2C(F)(F)F)sc1C1CCS(=O)(=O)CC1
• InChI: InChI=1S/C24H24ClF3N4O4S3/c1-38(33,34)20-10-19(37-22(20)13-3-6-39(35,36)7-4-13)21-16(24(26,27)28)12-30-23(32-21)31-18-9-14-2-5-29-11-15(14)8-17(18)25/h8-10,12-13,29H,2-7,11H2,1H3,(H,30,31,32)
• InChIKey: GBALEZQMINUESN-UHFFFAOYSA-N
• XLogP: 4.96
• TPSA: 118.12 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	621.13
LogP ≤ 5	4.96
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 7-chloro-N-[4-[5-(1,1-dioxothian-4-yl)-4-methylsulfonylthiophen-2-yl]-5-(trifluoromethyl)pyrimidin-2-yl]-1,2,3,4-tetrahydroisoquinolin-6-amine?

The IUPAC name of 7-chloro-N-[4-[5-(1,1-dioxothian-4-yl)-4-methylsulfonylthiophen-2-yl]-5-(trifluoromethyl)pyrimidin-2-yl]-1,2,3,4-tetrahydroisoquinolin-6-amine (CID 170569962) is 7-chloro-N-[4-[5-(1,1-dioxothian-4-yl)-4-methylsulfonylthiophen-2-yl]-5-(trifluoromethyl)pyrimidin-2-yl]-1,2,3,4-tetrahydroisoquinolin-6-amine.

What is the SMILES notation for 7-chloro-N-[4-[5-(1,1-dioxothian-4-yl)-4-methylsulfonylthiophen-2-yl]-5-(trifluoromethyl)pyrimidin-2-yl]-1,2,3,4-tetrahydroisoquinolin-6-amine?

The canonical SMILES for 7-chloro-N-[4-[5-(1,1-dioxothian-4-yl)-4-methylsulfonylthiophen-2-yl]-5-(trifluoromethyl)pyrimidin-2-yl]-1,2,3,4-tetrahydroisoquinolin-6-amine is CS(=O)(=O)c1cc(-c2nc(Nc3cc4c(cc3Cl)CNCC4)ncc2C(F)(F)F)sc1C1CCS(=O)(=O)CC1.

What is the InChIKey of 7-chloro-N-[4-[5-(1,1-dioxothian-4-yl)-4-methylsulfonylthiophen-2-yl]-5-(trifluoromethyl)pyrimidin-2-yl]-1,2,3,4-tetrahydroisoquinolin-6-amine?

The InChIKey is GBALEZQMINUESN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24ClF3N4O4S3/c1-38(33,34)20-10-19(37-22(20)13-3-6-39(35,36)7-4-13)21-16(24(26,27)28)12-30-23(32-21)31-18-9-14-2-5-29-11-15(14)8-17(18)25/h8-10,12-13,29H,2-7,11H2,1H3,(H,30,31,32).

What are the key properties of 7-chloro-N-[4-[5-(1,1-dioxothian-4-yl)-4-methylsulfonylthiophen-2-yl]-5-(trifluoromethyl)pyrimidin-2-yl]-1,2,3,4-tetrahydroisoquinolin-6-amine?

7-chloro-N-[4-[5-(1,1-dioxothian-4-yl)-4-methylsulfonylthiophen-2-yl]-5-(trifluoromethyl)pyrimidin-2-yl]-1,2,3,4-tetrahydroisoquinolin-6-amine has a molecular weight of 621.13 g/mol, XLogP of 4.96, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 7-chloro-N-[4-[5-(1,1-dioxothian-4-yl)-4-methylsulfonylthiophen-2-yl]-5-(trifluoromethyl)pyrimidin-2-yl]-1,2,3,4-tetrahydroisoquinolin-6-amine is sourced from PubChem (CID 170569962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).