7-chloro-N-[4-(2-methyl-1,1,5,5-tetraoxo-3,4-dihydrothieno[3,2-f][1,5,2]dithiazepin-7-yl)-5-(trifluoromethyl)pyrimidin-2-yl]-1,2,3,4-tetrahydroisoquinolin-6-amine

C21H19ClF3N5O4S3 — CID 168888831

IUPAC7-chloro-N-[4-(2-methyl-1,1,5,5-tetraoxo-3,4-dihydrothieno[3,2-f][1,5,2]dithiazepin-7-yl)-5-(trifluoromethyl)pyrimidin-2-yl]-1,2,3,4-tetrahydroisoquinolin-6-amine
SMILESCN1CCS(=O)(=O)c2cc(-c3nc(Nc4cc5c(cc4Cl)CNCC5)ncc3C(F)(F)F)sc2S1(=O)=O
InChIInChI=1S/C21H19ClF3N5O4S3/c1-30-4-5-36(31,32)17-8-16(35-19(17)37(30,33)34)18-13(21(23,24)25)10-27-20(29-18)28-15-7-11-2-3-26-9-12(11)6-14(15)22/h6-8,10,26H,2-5,9H2,1H3,(H,27,28,29)
InChIKeyAJRLHCALDIQOSO-UHFFFAOYSA-N
MW594.06 g/mol
LogP3.67
Rot. Bonds3

About 7-chloro-N-[4-(2-methyl-1,1,5,5-tetraoxo-3,4-dihydrothieno[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-(2-methyl-1,1,5,5-tetraoxo-3,4-dihydrothieno[3,2-f][1,5,2]dithiazepin-7-yl)-5-(trifluoromethyl)pyrimidin-2-yl]-1,2,3,4-tetrahydroisoquinolin-6-amine (PubChem CID 168888831) has the molecular formula C21H19ClF3N5O4S3 and a molecular weight of 594.06 g/mol. Its IUPAC name is 7-chloro-N-[4-(2-methyl-1,1,5,5-tetraoxo-3,4-dihydrothieno[3,2-f][1,5,2]dithiazepin-7-yl)-5-(trifluoromethyl)pyrimidin-2-yl]-1,2,3,4-tetrahydroisoquinolin-6-amine.

Molecular Properties

Compound Name7-chloro-N-[4-(2-methyl-1,1,5,5-tetraoxo-3,4-dihydrothieno[3,2-f][1,5,2]dithiazepin-7-yl)-5-(trifluoromethyl)pyrimidin-2-yl]-1,2,3,4-tetrahydroisoquinolin-6-amine
PubChem CID168888831
Molecular FormulaC21H19ClF3N5O4S3
Molecular Weight594.06 g/mol
Exact Mass593.02
IUPAC Name7-chloro-N-[4-(2-methyl-1,1,5,5-tetraoxo-3,4-dihydrothieno[3,2-f][1,5,2]dithiazepin-7-yl)-5-(trifluoromethyl)pyrimidin-2-yl]-1,2,3,4-tetrahydroisoquinolin-6-amine
SMILESCN1CCS(=O)(=O)c2cc(-c3nc(Nc4cc5c(cc4Cl)CNCC5)ncc3C(F)(F)F)sc2S1(=O)=O
InChIInChI=1S/C21H19ClF3N5O4S3/c1-30-4-5-36(31,32)17-8-16(35-19(17)37(30,33)34)18-13(21(23,24)25)10-27-20(29-18)28-15-7-11-2-3-26-9-12(11)6-14(15)22/h6-8,10,26H,2-5,9H2,1H3,(H,27,28,29)
InChIKeyAJRLHCALDIQOSO-UHFFFAOYSA-N
XLogP3.67
TPSA121.36 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500594.06
LogP ≤ 53.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 7-chloro-N-[4-(2-methyl-1,1,5,5-tetraoxo-3,4-dihydrothieno[3,2-f][1,5,2]dithiazepin-7-yl)-5-(trifluoromethyl)pyrimidin-2-yl]-1,2,3,4-tetrahydroisoquinolin-6-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 7-chloro-N-[4-(2-methyl-1,1,5,5-tetraoxo-3,4-dihydrothieno[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-(2-methyl-1,1,5,5-tetraoxo-3,4-dihydrothieno[3,2-f][1,5,2]dithiazepin-7-yl)-5-(trifluoromethyl)pyrimidin-2-yl]-1,2,3,4-tetrahydroisoquinolin-6-amine (CID 168888831) is 7-chloro-N-[4-(2-methyl-1,1,5,5-tetraoxo-3,4-dihydrothieno[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-(2-methyl-1,1,5,5-tetraoxo-3,4-dihydrothieno[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-(2-methyl-1,1,5,5-tetraoxo-3,4-dihydrothieno[3,2-f][1,5,2]dithiazepin-7-yl)-5-(trifluoromethyl)pyrimidin-2-yl]-1,2,3,4-tetrahydroisoquinolin-6-amine is CN1CCS(=O)(=O)c2cc(-c3nc(Nc4cc5c(cc4Cl)CNCC5)ncc3C(F)(F)F)sc2S1(=O)=O.
What is the InChIKey of 7-chloro-N-[4-(2-methyl-1,1,5,5-tetraoxo-3,4-dihydrothieno[3,2-f][1,5,2]dithiazepin-7-yl)-5-(trifluoromethyl)pyrimidin-2-yl]-1,2,3,4-tetrahydroisoquinolin-6-amine?
The InChIKey is AJRLHCALDIQOSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClF3N5O4S3/c1-30-4-5-36(31,32)17-8-16(35-19(17)37(30,33)34)18-13(21(23,24)25)10-27-20(29-18)28-15-7-11-2-3-26-9-12(11)6-14(15)22/h6-8,10,26H,2-5,9H2,1H3,(H,27,28,29).
What are the key properties of 7-chloro-N-[4-(2-methyl-1,1,5,5-tetraoxo-3,4-dihydrothieno[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-(2-methyl-1,1,5,5-tetraoxo-3,4-dihydrothieno[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 594.06 g/mol, XLogP of 3.67, 3 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-N-[4-(2-methyl-1,1,5,5-tetraoxo-3,4-dihydrothieno[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 168888831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).