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

C24H24F3N5O3S2 — CID 168888606

IUPAC7-[2-[(2-ethyl-6-methyl-1,3-dihydroisoindol-5-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]-4-methyl-1,1-dioxo-2,3-dihydrothieno[2,3-f][1,4]thiazepin-5-one
SMILESCCN1Cc2cc(C)c(Nc3ncc(C(F)(F)F)c(-c4cc5c(s4)C(=O)N(C)CCS5(=O)=O)n3)cc2C1
InChIInChI=1S/C24H24F3N5O3S2/c1-4-32-11-14-7-13(2)17(8-15(14)12-32)29-23-28-10-16(24(25,26)27)20(30-23)18-9-19-21(36-18)22(33)31(3)5-6-37(19,34)35/h7-10H,4-6,11-12H2,1-3H3,(H,28,29,30)
InChIKeyDRZJCELVKIDORS-UHFFFAOYSA-N
MW551.62 g/mol
LogP4.47
Rot. Bonds4

About 7-[2-[(2-ethyl-6-methyl-1,3-dihydroisoindol-5-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-6-methyl-1,3-dihydroisoindol-5-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 168888606) has the molecular formula C24H24F3N5O3S2 and a molecular weight of 551.62 g/mol. Its IUPAC name is 7-[2-[(2-ethyl-6-methyl-1,3-dihydroisoindol-5-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-6-methyl-1,3-dihydroisoindol-5-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]-4-methyl-1,1-dioxo-2,3-dihydrothieno[2,3-f][1,4]thiazepin-5-one
PubChem CID168888606
Molecular FormulaC24H24F3N5O3S2
Molecular Weight551.62 g/mol
Exact Mass551.13
IUPAC Name7-[2-[(2-ethyl-6-methyl-1,3-dihydroisoindol-5-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]-4-methyl-1,1-dioxo-2,3-dihydrothieno[2,3-f][1,4]thiazepin-5-one
SMILESCCN1Cc2cc(C)c(Nc3ncc(C(F)(F)F)c(-c4cc5c(s4)C(=O)N(C)CCS5(=O)=O)n3)cc2C1
InChIInChI=1S/C24H24F3N5O3S2/c1-4-32-11-14-7-13(2)17(8-15(14)12-32)29-23-28-10-16(24(25,26)27)20(30-23)18-9-19-21(36-18)22(33)31(3)5-6-37(19,34)35/h7-10H,4-6,11-12H2,1-3H3,(H,28,29,30)
InChIKeyDRZJCELVKIDORS-UHFFFAOYSA-N
XLogP4.47
TPSA95.50 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500551.62
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 7-[2-[(2-ethyl-6-methyl-1,3-dihydroisoindol-5-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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Related Compounds

5-[5-fluoro-2-[4-fluoro-3-(methylsulfonylmethyl)anilino]pyrimidin-4-yl]-3,3-dimethyl-2H-isoindol-1-one
CID 169220700
US20250144094, Example 241
CID 168888522
US20250144094, Example 204
CID 168888538
US20250144094, Example 208
CID 168888543
US20250144094, Example 276
CID 168888549
US20250144094, Example 368
CID 168888551
US20250144094, Example 275
CID 168888569
US20250144094, Example 301
CID 168888572
US20250144094, Example 314
CID 168888575
US20250144094, Example 131
CID 168888583
US20250144094, Example 280
CID 168888590
US20250144094, Example 335
CID 168888615

Frequently Asked Questions

What is the IUPAC name of 7-[2-[(2-ethyl-6-methyl-1,3-dihydroisoindol-5-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-6-methyl-1,3-dihydroisoindol-5-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]-4-methyl-1,1-dioxo-2,3-dihydrothieno[2,3-f][1,4]thiazepin-5-one (CID 168888606) is 7-[2-[(2-ethyl-6-methyl-1,3-dihydroisoindol-5-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-6-methyl-1,3-dihydroisoindol-5-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-6-methyl-1,3-dihydroisoindol-5-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]-4-methyl-1,1-dioxo-2,3-dihydrothieno[2,3-f][1,4]thiazepin-5-one is CCN1Cc2cc(C)c(Nc3ncc(C(F)(F)F)c(-c4cc5c(s4)C(=O)N(C)CCS5(=O)=O)n3)cc2C1.
What is the InChIKey of 7-[2-[(2-ethyl-6-methyl-1,3-dihydroisoindol-5-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 DRZJCELVKIDORS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24F3N5O3S2/c1-4-32-11-14-7-13(2)17(8-15(14)12-32)29-23-28-10-16(24(25,26)27)20(30-23)18-9-19-21(36-18)22(33)31(3)5-6-37(19,34)35/h7-10H,4-6,11-12H2,1-3H3,(H,28,29,30).
What are the key properties of 7-[2-[(2-ethyl-6-methyl-1,3-dihydroisoindol-5-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-6-methyl-1,3-dihydroisoindol-5-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 551.62 g/mol, XLogP of 4.47, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[2-[(2-ethyl-6-methyl-1,3-dihydroisoindol-5-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 168888606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).