7-chloro-N-[4-(1,1,5,5-tetraoxo-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

C20H17ClF3N5O4S3 — CID 168889017

IUPAC7-chloro-N-[4-(1,1,5,5-tetraoxo-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
SMILESO=S1(=O)CCNS(=O)(=O)c2sc(-c3nc(Nc4cc5c(cc4Cl)CNCC5)ncc3C(F)(F)F)cc21
InChIInChI=1S/C20H17ClF3N5O4S3/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(34-15)36(32,33)27-3-4-35(16,30)31/h5-7,9,25,27H,1-4,8H2,(H,26,28,29)
InChIKeyHMLONFBNJPSOHU-UHFFFAOYSA-N
MW580.04 g/mol
LogP3.33
Rot. Bonds3

About 7-chloro-N-[4-(1,1,5,5-tetraoxo-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-(1,1,5,5-tetraoxo-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 168889017) has the molecular formula C20H17ClF3N5O4S3 and a molecular weight of 580.04 g/mol. Its IUPAC name is 7-chloro-N-[4-(1,1,5,5-tetraoxo-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 Name7-chloro-N-[4-(1,1,5,5-tetraoxo-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 CID168889017
Molecular FormulaC20H17ClF3N5O4S3
Molecular Weight580.04 g/mol
Exact Mass579.01
IUPAC Name7-chloro-N-[4-(1,1,5,5-tetraoxo-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
SMILESO=S1(=O)CCNS(=O)(=O)c2sc(-c3nc(Nc4cc5c(cc4Cl)CNCC5)ncc3C(F)(F)F)cc21
InChIInChI=1S/C20H17ClF3N5O4S3/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(34-15)36(32,33)27-3-4-35(16,30)31/h5-7,9,25,27H,1-4,8H2,(H,26,28,29)
InChIKeyHMLONFBNJPSOHU-UHFFFAOYSA-N
XLogP3.33
TPSA130.15 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500580.04
LogP ≤ 53.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 7-chloro-N-[4-(1,1,5,5-tetraoxo-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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7-chloro-N-[4-(1,1,5,5-tetraoxo-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-(1,1,5,5-tetraoxo-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 168889017) is 7-chloro-N-[4-(1,1,5,5-tetraoxo-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-(1,1,5,5-tetraoxo-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-(1,1,5,5-tetraoxo-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=S1(=O)CCNS(=O)(=O)c2sc(-c3nc(Nc4cc5c(cc4Cl)CNCC5)ncc3C(F)(F)F)cc21.
What is the InChIKey of 7-chloro-N-[4-(1,1,5,5-tetraoxo-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 HMLONFBNJPSOHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17ClF3N5O4S3/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(34-15)36(32,33)27-3-4-35(16,30)31/h5-7,9,25,27H,1-4,8H2,(H,26,28,29).
What are the key properties of 7-chloro-N-[4-(1,1,5,5-tetraoxo-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-(1,1,5,5-tetraoxo-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 580.04 g/mol, XLogP of 3.33, 3 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-N-[4-(1,1,5,5-tetraoxo-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 168889017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).