7-[2-[(2-ethyl-7-methylsulfanyl-3,4-dihydro-1H-isoquinolin-6-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]-4-methyl-1,1-dioxo-2,3-dihydrothieno[2,3-f][1,4]thiazepin-5-one

C25H26F3N5O3S3 — CID 168888668

IUPAC7-[2-[(2-ethyl-7-methylsulfanyl-3,4-dihydro-1H-isoquinolin-6-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]-4-methyl-1,1-dioxo-2,3-dihydrothieno[2,3-f][1,4]thiazepin-5-one
SMILESCCN1CCc2cc(Nc3ncc(C(F)(F)F)c(-c4cc5c(s4)C(=O)N(C)CCS5(=O)=O)n3)c(SC)cc2C1
InChIInChI=1S/C25H26F3N5O3S3/c1-4-33-6-5-14-9-17(18(37-3)10-15(14)13-33)30-24-29-12-16(25(26,27)28)21(31-24)19-11-20-22(38-19)23(34)32(2)7-8-39(20,35)36/h9-12H,4-8,13H2,1-3H3,(H,29,30,31)
InChIKeyRFDNENXOVKYPPL-UHFFFAOYSA-N
MW597.71 g/mol
LogP4.93
Rot. Bonds5

About 7-[2-[(2-ethyl-7-methylsulfanyl-3,4-dihydro-1H-isoquinolin-6-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]-4-methyl-1,1-dioxo-2,3-dihydrothieno[2,3-f][1,4]thiazepin-5-one

7-[2-[(2-ethyl-7-methylsulfanyl-3,4-dihydro-1H-isoquinolin-6-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]-4-methyl-1,1-dioxo-2,3-dihydrothieno[2,3-f][1,4]thiazepin-5-one (PubChem CID 168888668) has the molecular formula C25H26F3N5O3S3 and a molecular weight of 597.71 g/mol. Its IUPAC name is 7-[2-[(2-ethyl-7-methylsulfanyl-3,4-dihydro-1H-isoquinolin-6-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]-4-methyl-1,1-dioxo-2,3-dihydrothieno[2,3-f][1,4]thiazepin-5-one.

Molecular Properties

Compound Name7-[2-[(2-ethyl-7-methylsulfanyl-3,4-dihydro-1H-isoquinolin-6-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]-4-methyl-1,1-dioxo-2,3-dihydrothieno[2,3-f][1,4]thiazepin-5-one
PubChem CID168888668
Molecular FormulaC25H26F3N5O3S3
Molecular Weight597.71 g/mol
Exact Mass597.11
IUPAC Name7-[2-[(2-ethyl-7-methylsulfanyl-3,4-dihydro-1H-isoquinolin-6-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]-4-methyl-1,1-dioxo-2,3-dihydrothieno[2,3-f][1,4]thiazepin-5-one
SMILESCCN1CCc2cc(Nc3ncc(C(F)(F)F)c(-c4cc5c(s4)C(=O)N(C)CCS5(=O)=O)n3)c(SC)cc2C1
InChIInChI=1S/C25H26F3N5O3S3/c1-4-33-6-5-14-9-17(18(37-3)10-15(14)13-33)30-24-29-12-16(25(26,27)28)21(31-24)19-11-20-22(38-19)23(34)32(2)7-8-39(20,35)36/h9-12H,4-8,13H2,1-3H3,(H,29,30,31)
InChIKeyRFDNENXOVKYPPL-UHFFFAOYSA-N
XLogP4.93
TPSA95.50 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500597.71
LogP ≤ 54.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 7-[2-[(2-ethyl-7-methylsulfanyl-3,4-dihydro-1H-isoquinolin-6-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]-4-methyl-1,1-dioxo-2,3-dihydrothieno[2,3-f][1,4]thiazepin-5-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7-[2-[(2-ethyl-7-methylsulfanyl-3,4-dihydro-1H-isoquinolin-6-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]-4-methyl-1,1-dioxo-2,3-dihydrothieno[2,3-f][1,4]thiazepin-5-one?
The IUPAC name of 7-[2-[(2-ethyl-7-methylsulfanyl-3,4-dihydro-1H-isoquinolin-6-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]-4-methyl-1,1-dioxo-2,3-dihydrothieno[2,3-f][1,4]thiazepin-5-one (CID 168888668) is 7-[2-[(2-ethyl-7-methylsulfanyl-3,4-dihydro-1H-isoquinolin-6-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]-4-methyl-1,1-dioxo-2,3-dihydrothieno[2,3-f][1,4]thiazepin-5-one.
What is the SMILES notation for 7-[2-[(2-ethyl-7-methylsulfanyl-3,4-dihydro-1H-isoquinolin-6-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]-4-methyl-1,1-dioxo-2,3-dihydrothieno[2,3-f][1,4]thiazepin-5-one?
The canonical SMILES for 7-[2-[(2-ethyl-7-methylsulfanyl-3,4-dihydro-1H-isoquinolin-6-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]-4-methyl-1,1-dioxo-2,3-dihydrothieno[2,3-f][1,4]thiazepin-5-one is CCN1CCc2cc(Nc3ncc(C(F)(F)F)c(-c4cc5c(s4)C(=O)N(C)CCS5(=O)=O)n3)c(SC)cc2C1.
What is the InChIKey of 7-[2-[(2-ethyl-7-methylsulfanyl-3,4-dihydro-1H-isoquinolin-6-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]-4-methyl-1,1-dioxo-2,3-dihydrothieno[2,3-f][1,4]thiazepin-5-one?
The InChIKey is RFDNENXOVKYPPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26F3N5O3S3/c1-4-33-6-5-14-9-17(18(37-3)10-15(14)13-33)30-24-29-12-16(25(26,27)28)21(31-24)19-11-20-22(38-19)23(34)32(2)7-8-39(20,35)36/h9-12H,4-8,13H2,1-3H3,(H,29,30,31).
What are the key properties of 7-[2-[(2-ethyl-7-methylsulfanyl-3,4-dihydro-1H-isoquinolin-6-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]-4-methyl-1,1-dioxo-2,3-dihydrothieno[2,3-f][1,4]thiazepin-5-one?
7-[2-[(2-ethyl-7-methylsulfanyl-3,4-dihydro-1H-isoquinolin-6-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]-4-methyl-1,1-dioxo-2,3-dihydrothieno[2,3-f][1,4]thiazepin-5-one has a molecular weight of 597.71 g/mol, XLogP of 4.93, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[2-[(2-ethyl-7-methylsulfanyl-3,4-dihydro-1H-isoquinolin-6-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]-4-methyl-1,1-dioxo-2,3-dihydrothieno[2,3-f][1,4]thiazepin-5-one is sourced from PubChem (CID 168888668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).