7-chloro-2-methyl-N-[4-(4-methyl-1-oxo-3,5-dihydro-2H-thieno[2,3-f][1,4]thiazepin-7-yl)-5-(trifluoromethyl)pyrimidin-2-yl]-3,4-dihydro-1H-isoquinolin-6-amine

C23H23ClF3N5OS2 — CID 168889001

IUPAC7-chloro-2-methyl-N-[4-(4-methyl-1-oxo-3,5-dihydro-2H-thieno[2,3-f][1,4]thiazepin-7-yl)-5-(trifluoromethyl)pyrimidin-2-yl]-3,4-dihydro-1H-isoquinolin-6-amine
SMILESCN1CCc2cc(Nc3ncc(C(F)(F)F)c(-c4cc5c(s4)CN(C)CCS5=O)n3)c(Cl)cc2C1
InChIInChI=1S/C23H23ClF3N5OS2/c1-31-4-3-13-8-17(16(24)7-14(13)11-31)29-22-28-10-15(23(25,26)27)21(30-22)18-9-20-19(34-18)12-32(2)5-6-35(20)33/h7-10H,3-6,11-12H2,1-2H3,(H,28,29,30)
InChIKeyZZDSFBAIHOXJBG-UHFFFAOYSA-N
MW542.05 g/mol
LogP5.16
Rot. Bonds3

About 7-chloro-2-methyl-N-[4-(4-methyl-1-oxo-3,5-dihydro-2H-thieno[2,3-f][1,4]thiazepin-7-yl)-5-(trifluoromethyl)pyrimidin-2-yl]-3,4-dihydro-1H-isoquinolin-6-amine

7-chloro-2-methyl-N-[4-(4-methyl-1-oxo-3,5-dihydro-2H-thieno[2,3-f][1,4]thiazepin-7-yl)-5-(trifluoromethyl)pyrimidin-2-yl]-3,4-dihydro-1H-isoquinolin-6-amine (PubChem CID 168889001) has the molecular formula C23H23ClF3N5OS2 and a molecular weight of 542.05 g/mol. Its IUPAC name is 7-chloro-2-methyl-N-[4-(4-methyl-1-oxo-3,5-dihydro-2H-thieno[2,3-f][1,4]thiazepin-7-yl)-5-(trifluoromethyl)pyrimidin-2-yl]-3,4-dihydro-1H-isoquinolin-6-amine.

Molecular Properties

Compound Name7-chloro-2-methyl-N-[4-(4-methyl-1-oxo-3,5-dihydro-2H-thieno[2,3-f][1,4]thiazepin-7-yl)-5-(trifluoromethyl)pyrimidin-2-yl]-3,4-dihydro-1H-isoquinolin-6-amine
PubChem CID168889001
Molecular FormulaC23H23ClF3N5OS2
Molecular Weight542.05 g/mol
Exact Mass541.10
IUPAC Name7-chloro-2-methyl-N-[4-(4-methyl-1-oxo-3,5-dihydro-2H-thieno[2,3-f][1,4]thiazepin-7-yl)-5-(trifluoromethyl)pyrimidin-2-yl]-3,4-dihydro-1H-isoquinolin-6-amine
SMILESCN1CCc2cc(Nc3ncc(C(F)(F)F)c(-c4cc5c(s4)CN(C)CCS5=O)n3)c(Cl)cc2C1
InChIInChI=1S/C23H23ClF3N5OS2/c1-31-4-3-13-8-17(16(24)7-14(13)11-31)29-22-28-10-15(23(25,26)27)21(30-22)18-9-20-19(34-18)12-32(2)5-6-35(20)33/h7-10H,3-6,11-12H2,1-2H3,(H,28,29,30)
InChIKeyZZDSFBAIHOXJBG-UHFFFAOYSA-N
XLogP5.16
TPSA61.36 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.05
LogP ≤ 55.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 7-chloro-2-methyl-N-[4-(4-methyl-1-oxo-3,5-dihydro-2H-thieno[2,3-f][1,4]thiazepin-7-yl)-5-(trifluoromethyl)pyrimidin-2-yl]-3,4-dihydro-1H-isoquinolin-6-amine with MolForge

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Related Compounds

US20250144094, Example 32
CID 168888527
US20250144094, Example 204
CID 168888538
US20250144094, Example 202
CID 168888553
US20250144094, Example 83
CID 168888558
US20250144094, Example 110
CID 168888592
US20250144094, Example 11
CID 168888612
US20250144094, Example 59
CID 168888617
US20250144094, Example 155
CID 168888631
US20250144094, Example 68
CID 168888639
US20250144094, Example 95
CID 168888642
US20250144094, Example 15
CID 168888681
US20250144094, Example 163
CID 168888704

Frequently Asked Questions

What is the IUPAC name of 7-chloro-2-methyl-N-[4-(4-methyl-1-oxo-3,5-dihydro-2H-thieno[2,3-f][1,4]thiazepin-7-yl)-5-(trifluoromethyl)pyrimidin-2-yl]-3,4-dihydro-1H-isoquinolin-6-amine?
The IUPAC name of 7-chloro-2-methyl-N-[4-(4-methyl-1-oxo-3,5-dihydro-2H-thieno[2,3-f][1,4]thiazepin-7-yl)-5-(trifluoromethyl)pyrimidin-2-yl]-3,4-dihydro-1H-isoquinolin-6-amine (CID 168889001) is 7-chloro-2-methyl-N-[4-(4-methyl-1-oxo-3,5-dihydro-2H-thieno[2,3-f][1,4]thiazepin-7-yl)-5-(trifluoromethyl)pyrimidin-2-yl]-3,4-dihydro-1H-isoquinolin-6-amine.
What is the SMILES notation for 7-chloro-2-methyl-N-[4-(4-methyl-1-oxo-3,5-dihydro-2H-thieno[2,3-f][1,4]thiazepin-7-yl)-5-(trifluoromethyl)pyrimidin-2-yl]-3,4-dihydro-1H-isoquinolin-6-amine?
The canonical SMILES for 7-chloro-2-methyl-N-[4-(4-methyl-1-oxo-3,5-dihydro-2H-thieno[2,3-f][1,4]thiazepin-7-yl)-5-(trifluoromethyl)pyrimidin-2-yl]-3,4-dihydro-1H-isoquinolin-6-amine is CN1CCc2cc(Nc3ncc(C(F)(F)F)c(-c4cc5c(s4)CN(C)CCS5=O)n3)c(Cl)cc2C1.
What is the InChIKey of 7-chloro-2-methyl-N-[4-(4-methyl-1-oxo-3,5-dihydro-2H-thieno[2,3-f][1,4]thiazepin-7-yl)-5-(trifluoromethyl)pyrimidin-2-yl]-3,4-dihydro-1H-isoquinolin-6-amine?
The InChIKey is ZZDSFBAIHOXJBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23ClF3N5OS2/c1-31-4-3-13-8-17(16(24)7-14(13)11-31)29-22-28-10-15(23(25,26)27)21(30-22)18-9-20-19(34-18)12-32(2)5-6-35(20)33/h7-10H,3-6,11-12H2,1-2H3,(H,28,29,30).
What are the key properties of 7-chloro-2-methyl-N-[4-(4-methyl-1-oxo-3,5-dihydro-2H-thieno[2,3-f][1,4]thiazepin-7-yl)-5-(trifluoromethyl)pyrimidin-2-yl]-3,4-dihydro-1H-isoquinolin-6-amine?
7-chloro-2-methyl-N-[4-(4-methyl-1-oxo-3,5-dihydro-2H-thieno[2,3-f][1,4]thiazepin-7-yl)-5-(trifluoromethyl)pyrimidin-2-yl]-3,4-dihydro-1H-isoquinolin-6-amine has a molecular weight of 542.05 g/mol, XLogP of 5.16, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-2-methyl-N-[4-(4-methyl-1-oxo-3,5-dihydro-2H-thieno[2,3-f][1,4]thiazepin-7-yl)-5-(trifluoromethyl)pyrimidin-2-yl]-3,4-dihydro-1H-isoquinolin-6-amine is sourced from PubChem (CID 168889001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).