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]-2-methyl-3,4-dihydro-1H-isoquinolin-6-amine

C22H21ClF3N5O2S2 — CID 168888937

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]-2-methyl-3,4-dihydro-1H-isoquinolin-6-amine
SMILESCN1CCc2cc(Nc3ncc(C(F)(F)F)c(-c4cc5c(s4)CNCCS5(=O)=O)n3)c(Cl)cc2C1
InChIInChI=1S/C22H21ClF3N5O2S2/c1-31-4-2-12-7-16(15(23)6-13(12)11-31)29-21-28-9-14(22(24,25)26)20(30-21)17-8-19-18(34-17)10-27-3-5-35(19,32)33/h6-9,27H,2-5,10-11H2,1H3,(H,28,29,30)
InChIKeyCKYWHRBSMWQVFT-UHFFFAOYSA-N
MW544.02 g/mol
LogP4.49
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]-2-methyl-3,4-dihydro-1H-isoquinolin-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]-2-methyl-3,4-dihydro-1H-isoquinolin-6-amine (PubChem CID 168888937) has the molecular formula C22H21ClF3N5O2S2 and a molecular weight of 544.02 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]-2-methyl-3,4-dihydro-1H-isoquinolin-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]-2-methyl-3,4-dihydro-1H-isoquinolin-6-amine
PubChem CID168888937
Molecular FormulaC22H21ClF3N5O2S2
Molecular Weight544.02 g/mol
Exact Mass543.08
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]-2-methyl-3,4-dihydro-1H-isoquinolin-6-amine
SMILESCN1CCc2cc(Nc3ncc(C(F)(F)F)c(-c4cc5c(s4)CNCCS5(=O)=O)n3)c(Cl)cc2C1
InChIInChI=1S/C22H21ClF3N5O2S2/c1-31-4-2-12-7-16(15(23)6-13(12)11-31)29-21-28-9-14(22(24,25)26)20(30-21)17-8-19-18(34-17)10-27-3-5-35(19,32)33/h6-9,27H,2-5,10-11H2,1H3,(H,28,29,30)
InChIKeyCKYWHRBSMWQVFT-UHFFFAOYSA-N
XLogP4.49
TPSA87.22 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500544.02
LogP ≤ 54.49
H-Bond Donors ≤ 52
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]-2-methyl-3,4-dihydro-1H-isoquinolin-6-amine with MolForge

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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]-2-methyl-3,4-dihydro-1H-isoquinolin-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]-2-methyl-3,4-dihydro-1H-isoquinolin-6-amine (CID 168888937) 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]-2-methyl-3,4-dihydro-1H-isoquinolin-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]-2-methyl-3,4-dihydro-1H-isoquinolin-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]-2-methyl-3,4-dihydro-1H-isoquinolin-6-amine is CN1CCc2cc(Nc3ncc(C(F)(F)F)c(-c4cc5c(s4)CNCCS5(=O)=O)n3)c(Cl)cc2C1.
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]-2-methyl-3,4-dihydro-1H-isoquinolin-6-amine?
The InChIKey is CKYWHRBSMWQVFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21ClF3N5O2S2/c1-31-4-2-12-7-16(15(23)6-13(12)11-31)29-21-28-9-14(22(24,25)26)20(30-21)17-8-19-18(34-17)10-27-3-5-35(19,32)33/h6-9,27H,2-5,10-11H2,1H3,(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]-2-methyl-3,4-dihydro-1H-isoquinolin-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]-2-methyl-3,4-dihydro-1H-isoquinolin-6-amine has a molecular weight of 544.02 g/mol, XLogP of 4.49, 3 rotatable bonds, 2 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]-2-methyl-3,4-dihydro-1H-isoquinolin-6-amine is sourced from PubChem (CID 168888937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).