4-cyclopropyl-7-[2-[(7-methylsulfanyl-1,2,3,4-tetrahydroisoquinolin-6-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]-2,3-dihydrothieno[2,3-f][1,4]thiazepin-5-one

C25H24F3N5OS3 — CID 176737182

IUPAC4-cyclopropyl-7-[2-[(7-methylsulfanyl-1,2,3,4-tetrahydroisoquinolin-6-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]-2,3-dihydrothieno[2,3-f][1,4]thiazepin-5-one
SMILESCSc1cc2c(cc1Nc1ncc(C(F)(F)F)c(-c3cc4c(s3)C(=O)N(C3CC3)CCS4)n1)CCNC2
InChIInChI=1S/C25H24F3N5OS3/c1-35-18-9-14-11-29-5-4-13(14)8-17(18)31-24-30-12-16(25(26,27)28)21(32-24)19-10-20-22(37-19)23(34)33(6-7-36-20)15-2-3-15/h8-10,12,15,29H,2-7,11H2,1H3,(H,30,31,32)
InChIKeyJCWCQNRAZLIHAX-UHFFFAOYSA-N
MW563.70 g/mol
LogP6.05
Rot. Bonds5

About 4-cyclopropyl-7-[2-[(7-methylsulfanyl-1,2,3,4-tetrahydroisoquinolin-6-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]-2,3-dihydrothieno[2,3-f][1,4]thiazepin-5-one

4-cyclopropyl-7-[2-[(7-methylsulfanyl-1,2,3,4-tetrahydroisoquinolin-6-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]-2,3-dihydrothieno[2,3-f][1,4]thiazepin-5-one (PubChem CID 176737182) has the molecular formula C25H24F3N5OS3 and a molecular weight of 563.70 g/mol. Its IUPAC name is 4-cyclopropyl-7-[2-[(7-methylsulfanyl-1,2,3,4-tetrahydroisoquinolin-6-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]-2,3-dihydrothieno[2,3-f][1,4]thiazepin-5-one.

Molecular Properties

Compound Name4-cyclopropyl-7-[2-[(7-methylsulfanyl-1,2,3,4-tetrahydroisoquinolin-6-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]-2,3-dihydrothieno[2,3-f][1,4]thiazepin-5-one
PubChem CID176737182
Molecular FormulaC25H24F3N5OS3
Molecular Weight563.70 g/mol
Exact Mass563.11
IUPAC Name4-cyclopropyl-7-[2-[(7-methylsulfanyl-1,2,3,4-tetrahydroisoquinolin-6-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]-2,3-dihydrothieno[2,3-f][1,4]thiazepin-5-one
SMILESCSc1cc2c(cc1Nc1ncc(C(F)(F)F)c(-c3cc4c(s3)C(=O)N(C3CC3)CCS4)n1)CCNC2
InChIInChI=1S/C25H24F3N5OS3/c1-35-18-9-14-11-29-5-4-13(14)8-17(18)31-24-30-12-16(25(26,27)28)21(32-24)19-10-20-22(37-19)23(34)33(6-7-36-20)15-2-3-15/h8-10,12,15,29H,2-7,11H2,1H3,(H,30,31,32)
InChIKeyJCWCQNRAZLIHAX-UHFFFAOYSA-N
XLogP6.05
TPSA70.15 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500563.70
LogP ≤ 56.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 4-cyclopropyl-7-[2-[(7-methylsulfanyl-1,2,3,4-tetrahydroisoquinolin-6-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]-2,3-dihydrothieno[2,3-f][1,4]thiazepin-5-one with MolForge

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

Launch Full Analysis

Related Compounds

4-cyclopropyl-7-[2-[(2,7-dicyclopropyl-3,4-dihydro-1H-isoquinolin-6-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]-2,3-dihydrothieno[2,3-f][1,4]thiazepin-5-one
CID 168889007
7-[2-[(7-chloro-2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]-4-cyclopropyl-2,3-dihydrothieno[2,3-f][1,4]thiazepin-5-one
CID 168889079
4-cyclopropyl-7-[2-[2-cyclopropyl-4-[4-(cyclopropylmethyl)piperazin-1-yl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]-2,3-dihydrothieno[2,3-f][1,4]thiazepin-5-one
CID 168888567
4-cyclopropyl-7-[2-[2-ethyl-4-[(1R,4R)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]-2,3-dihydrothieno[2,3-f][1,4]thiazepin-5-one
CID 168889088
7-[2-[[7-ethyl-2-(oxetan-3-ylmethyl)-3,4-dihydro-1H-isoquinolin-6-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-4-(oxetan-3-yl)-2,3-dihydrothieno[2,3-f][1,4]thiazepin-5-one
CID 168888864
7-[2-[2-cyclopropyl-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]-4-(oxetan-3-yl)-2,3-dihydrothieno[2,3-f][1,4]thiazepin-5-one
CID 170569990
7-[2-[2-cyclopropyl-4-(2-methyl-2,5,8-triazaspiro[3.5]nonan-8-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]-4-(oxetan-3-yl)-2,3-dihydrothieno[2,3-f][1,4]thiazepin-5-one
CID 168888598
7-[2-[[2-chloro-6-(3-methylpiperazin-1-yl)-3-pyridinyl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-4-(oxetan-3-yl)-2,3-dihydrothieno[2,3-f][1,4]thiazepin-5-one
CID 170569914
7-[2-[2-cyclopropyl-4-(3,4-dimethylpiperazin-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]-4-(oxetan-3-yl)-2,3-dihydrothieno[2,3-f][1,4]thiazepin-5-one
CID 168889882
7-[2-[[4-cyclopropyl-6-[(1R,4R)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3-pyridinyl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-4-methyl-2,3-dihydrothieno[2,3-f][1,4]thiazepin-5-one
CID 176737195
7-[2-[(6-chloro-2-methyl-1,3-dihydroisoindol-5-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]-4-methyl-2,3-dihydrothieno[2,3-f][1,4]thiazepin-5-one
CID 168889055
7-[2-[2-cyclopropyl-4-[(1S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]-4-methyl-2,3-dihydrothieno[2,3-f][1,4]thiazepin-5-one
CID 172575627

Frequently Asked Questions

What is the IUPAC name of 4-cyclopropyl-7-[2-[(7-methylsulfanyl-1,2,3,4-tetrahydroisoquinolin-6-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]-2,3-dihydrothieno[2,3-f][1,4]thiazepin-5-one?
The IUPAC name of 4-cyclopropyl-7-[2-[(7-methylsulfanyl-1,2,3,4-tetrahydroisoquinolin-6-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]-2,3-dihydrothieno[2,3-f][1,4]thiazepin-5-one (CID 176737182) is 4-cyclopropyl-7-[2-[(7-methylsulfanyl-1,2,3,4-tetrahydroisoquinolin-6-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]-2,3-dihydrothieno[2,3-f][1,4]thiazepin-5-one.
What is the SMILES notation for 4-cyclopropyl-7-[2-[(7-methylsulfanyl-1,2,3,4-tetrahydroisoquinolin-6-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]-2,3-dihydrothieno[2,3-f][1,4]thiazepin-5-one?
The canonical SMILES for 4-cyclopropyl-7-[2-[(7-methylsulfanyl-1,2,3,4-tetrahydroisoquinolin-6-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]-2,3-dihydrothieno[2,3-f][1,4]thiazepin-5-one is CSc1cc2c(cc1Nc1ncc(C(F)(F)F)c(-c3cc4c(s3)C(=O)N(C3CC3)CCS4)n1)CCNC2.
What is the InChIKey of 4-cyclopropyl-7-[2-[(7-methylsulfanyl-1,2,3,4-tetrahydroisoquinolin-6-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]-2,3-dihydrothieno[2,3-f][1,4]thiazepin-5-one?
The InChIKey is JCWCQNRAZLIHAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24F3N5OS3/c1-35-18-9-14-11-29-5-4-13(14)8-17(18)31-24-30-12-16(25(26,27)28)21(32-24)19-10-20-22(37-19)23(34)33(6-7-36-20)15-2-3-15/h8-10,12,15,29H,2-7,11H2,1H3,(H,30,31,32).
What are the key properties of 4-cyclopropyl-7-[2-[(7-methylsulfanyl-1,2,3,4-tetrahydroisoquinolin-6-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]-2,3-dihydrothieno[2,3-f][1,4]thiazepin-5-one?
4-cyclopropyl-7-[2-[(7-methylsulfanyl-1,2,3,4-tetrahydroisoquinolin-6-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]-2,3-dihydrothieno[2,3-f][1,4]thiazepin-5-one has a molecular weight of 563.70 g/mol, XLogP of 6.05, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyclopropyl-7-[2-[(7-methylsulfanyl-1,2,3,4-tetrahydroisoquinolin-6-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]-2,3-dihydrothieno[2,3-f][1,4]thiazepin-5-one is sourced from PubChem (CID 176737182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).