7-chloro-N-[4-(1,1-dioxo-2,3,4,5-tetrahydrothieno[2,3-f][1,4]thiazepin-7-yl)-5-(trifluoromethyl)pyrimidin-2-yl]-1,2,3,4-tetrahydroisoquinolin-6-amine

C21H19ClF3N5O2S2 — CID 168889230

IUPAC7-chloro-N-[4-(1,1-dioxo-2,3,4,5-tetrahydrothieno[2,3-f][1,4]thiazepin-7-yl)-5-(trifluoromethyl)pyrimidin-2-yl]-1,2,3,4-tetrahydroisoquinolin-6-amine
SMILESO=S1(=O)CCNCc2sc(-c3nc(Nc4cc5c(cc4Cl)CNCC5)ncc3C(F)(F)F)cc21
InChIInChI=1S/C21H19ClF3N5O2S2/c22-14-5-12-8-26-2-1-11(12)6-15(14)29-20-28-9-13(21(23,24)25)19(30-20)16-7-18-17(33-16)10-27-3-4-34(18,31)32/h5-7,9,26-27H,1-4,8,10H2,(H,28,29,30)
InChIKeyNKLVWQBUJQQDEW-UHFFFAOYSA-N
MW530.00 g/mol
LogP4.14
Rot. Bonds3

About 7-chloro-N-[4-(1,1-dioxo-2,3,4,5-tetrahydrothieno[2,3-f][1,4]thiazepin-7-yl)-5-(trifluoromethyl)pyrimidin-2-yl]-1,2,3,4-tetrahydroisoquinolin-6-amine

7-chloro-N-[4-(1,1-dioxo-2,3,4,5-tetrahydrothieno[2,3-f][1,4]thiazepin-7-yl)-5-(trifluoromethyl)pyrimidin-2-yl]-1,2,3,4-tetrahydroisoquinolin-6-amine (PubChem CID 168889230) has the molecular formula C21H19ClF3N5O2S2 and a molecular weight of 530.00 g/mol. Its IUPAC name is 7-chloro-N-[4-(1,1-dioxo-2,3,4,5-tetrahydrothieno[2,3-f][1,4]thiazepin-7-yl)-5-(trifluoromethyl)pyrimidin-2-yl]-1,2,3,4-tetrahydroisoquinolin-6-amine.

Molecular Properties

Compound Name7-chloro-N-[4-(1,1-dioxo-2,3,4,5-tetrahydrothieno[2,3-f][1,4]thiazepin-7-yl)-5-(trifluoromethyl)pyrimidin-2-yl]-1,2,3,4-tetrahydroisoquinolin-6-amine
PubChem CID168889230
Molecular FormulaC21H19ClF3N5O2S2
Molecular Weight530.00 g/mol
Exact Mass529.06
IUPAC Name7-chloro-N-[4-(1,1-dioxo-2,3,4,5-tetrahydrothieno[2,3-f][1,4]thiazepin-7-yl)-5-(trifluoromethyl)pyrimidin-2-yl]-1,2,3,4-tetrahydroisoquinolin-6-amine
SMILESO=S1(=O)CCNCc2sc(-c3nc(Nc4cc5c(cc4Cl)CNCC5)ncc3C(F)(F)F)cc21
InChIInChI=1S/C21H19ClF3N5O2S2/c22-14-5-12-8-26-2-1-11(12)6-15(14)29-20-28-9-13(21(23,24)25)19(30-20)16-7-18-17(33-16)10-27-3-4-34(18,31)32/h5-7,9,26-27H,1-4,8,10H2,(H,28,29,30)
InChIKeyNKLVWQBUJQQDEW-UHFFFAOYSA-N
XLogP4.14
TPSA96.01 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.00
LogP ≤ 54.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 7-chloro-N-[4-(1,1-dioxo-2,3,4,5-tetrahydrothieno[2,3-f][1,4]thiazepin-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-(1,1-dioxo-2,3,4,5-tetrahydrothieno[2,3-f][1,4]thiazepin-7-yl)-5-(trifluoromethyl)pyrimidin-2-yl]-1,2,3,4-tetrahydroisoquinolin-6-amine?
The IUPAC name of 7-chloro-N-[4-(1,1-dioxo-2,3,4,5-tetrahydrothieno[2,3-f][1,4]thiazepin-7-yl)-5-(trifluoromethyl)pyrimidin-2-yl]-1,2,3,4-tetrahydroisoquinolin-6-amine (CID 168889230) is 7-chloro-N-[4-(1,1-dioxo-2,3,4,5-tetrahydrothieno[2,3-f][1,4]thiazepin-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-dioxo-2,3,4,5-tetrahydrothieno[2,3-f][1,4]thiazepin-7-yl)-5-(trifluoromethyl)pyrimidin-2-yl]-1,2,3,4-tetrahydroisoquinolin-6-amine?
The canonical SMILES for 7-chloro-N-[4-(1,1-dioxo-2,3,4,5-tetrahydrothieno[2,3-f][1,4]thiazepin-7-yl)-5-(trifluoromethyl)pyrimidin-2-yl]-1,2,3,4-tetrahydroisoquinolin-6-amine is O=S1(=O)CCNCc2sc(-c3nc(Nc4cc5c(cc4Cl)CNCC5)ncc3C(F)(F)F)cc21.
What is the InChIKey of 7-chloro-N-[4-(1,1-dioxo-2,3,4,5-tetrahydrothieno[2,3-f][1,4]thiazepin-7-yl)-5-(trifluoromethyl)pyrimidin-2-yl]-1,2,3,4-tetrahydroisoquinolin-6-amine?
The InChIKey is NKLVWQBUJQQDEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClF3N5O2S2/c22-14-5-12-8-26-2-1-11(12)6-15(14)29-20-28-9-13(21(23,24)25)19(30-20)16-7-18-17(33-16)10-27-3-4-34(18,31)32/h5-7,9,26-27H,1-4,8,10H2,(H,28,29,30).
What are the key properties of 7-chloro-N-[4-(1,1-dioxo-2,3,4,5-tetrahydrothieno[2,3-f][1,4]thiazepin-7-yl)-5-(trifluoromethyl)pyrimidin-2-yl]-1,2,3,4-tetrahydroisoquinolin-6-amine?
7-chloro-N-[4-(1,1-dioxo-2,3,4,5-tetrahydrothieno[2,3-f][1,4]thiazepin-7-yl)-5-(trifluoromethyl)pyrimidin-2-yl]-1,2,3,4-tetrahydroisoquinolin-6-amine has a molecular weight of 530.00 g/mol, XLogP of 4.14, 3 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-N-[4-(1,1-dioxo-2,3,4,5-tetrahydrothieno[2,3-f][1,4]thiazepin-7-yl)-5-(trifluoromethyl)pyrimidin-2-yl]-1,2,3,4-tetrahydroisoquinolin-6-amine is sourced from PubChem (CID 168889230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).