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

C27H28F3N5O3S2 — CID 168888543

IUPAC4-cyclobutyl-7-[2-[(7-ethyl-1,2,3,4-tetrahydroisoquinolin-6-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]-1,1-dioxo-2,3-dihydrothieno[2,3-f][1,4]thiazepin-5-one
SMILESCCc1cc2c(cc1Nc1ncc(C(F)(F)F)c(-c3cc4c(s3)C(=O)N(C3CCC3)CCS4(=O)=O)n1)CCNC2
InChIInChI=1S/C27H28F3N5O3S2/c1-2-15-10-17-13-31-7-6-16(17)11-20(15)33-26-32-14-19(27(28,29)30)23(34-26)21-12-22-24(39-21)25(36)35(18-4-3-5-18)8-9-40(22,37)38/h10-12,14,18,31H,2-9,13H2,1H3,(H,32,33,34)
InChIKeyALBSQBYOCDGPPA-UHFFFAOYSA-N
MW591.68 g/mol
LogP4.96
Rot. Bonds5

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

4-cyclobutyl-7-[2-[(7-ethyl-1,2,3,4-tetrahydroisoquinolin-6-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]-1,1-dioxo-2,3-dihydrothieno[2,3-f][1,4]thiazepin-5-one (PubChem CID 168888543) has the molecular formula C27H28F3N5O3S2 and a molecular weight of 591.68 g/mol. Its IUPAC name is 4-cyclobutyl-7-[2-[(7-ethyl-1,2,3,4-tetrahydroisoquinolin-6-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]-1,1-dioxo-2,3-dihydrothieno[2,3-f][1,4]thiazepin-5-one.

Molecular Properties

Compound Name4-cyclobutyl-7-[2-[(7-ethyl-1,2,3,4-tetrahydroisoquinolin-6-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]-1,1-dioxo-2,3-dihydrothieno[2,3-f][1,4]thiazepin-5-one
PubChem CID168888543
Molecular FormulaC27H28F3N5O3S2
Molecular Weight591.68 g/mol
Exact Mass591.16
IUPAC Name4-cyclobutyl-7-[2-[(7-ethyl-1,2,3,4-tetrahydroisoquinolin-6-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]-1,1-dioxo-2,3-dihydrothieno[2,3-f][1,4]thiazepin-5-one
SMILESCCc1cc2c(cc1Nc1ncc(C(F)(F)F)c(-c3cc4c(s3)C(=O)N(C3CCC3)CCS4(=O)=O)n1)CCNC2
InChIInChI=1S/C27H28F3N5O3S2/c1-2-15-10-17-13-31-7-6-16(17)11-20(15)33-26-32-14-19(27(28,29)30)23(34-26)21-12-22-24(39-21)25(36)35(18-4-3-5-18)8-9-40(22,37)38/h10-12,14,18,31H,2-9,13H2,1H3,(H,32,33,34)
InChIKeyALBSQBYOCDGPPA-UHFFFAOYSA-N
XLogP4.96
TPSA104.29 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500591.68
LogP ≤ 54.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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

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Related Compounds

4,4-Dimethyl-6-[2-[3-(methylsulfonylmethyl)-4-(trifluoromethyl)anilino]pyrimidin-4-yl]-2,3-dihydroisoquinolin-1-one
CID 169080995
US20250144094, Example 241
CID 168888522
US20250144094, Example 204
CID 168888538
US20250144094, Example 276
CID 168888549
US20250144094, Example 368
CID 168888551
US20250144094, Example 202
CID 168888553
US20250144094, Example 275
CID 168888569
US20250144094, Example 301
CID 168888572
US20250144094, Example 352
CID 168888573
US20250144094, Example 314
CID 168888575
US20250144094, Example 280
CID 168888590
US20250144094, Example 192
CID 168888606

Frequently Asked Questions

What is the IUPAC name of 4-cyclobutyl-7-[2-[(7-ethyl-1,2,3,4-tetrahydroisoquinolin-6-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]-1,1-dioxo-2,3-dihydrothieno[2,3-f][1,4]thiazepin-5-one?
The IUPAC name of 4-cyclobutyl-7-[2-[(7-ethyl-1,2,3,4-tetrahydroisoquinolin-6-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]-1,1-dioxo-2,3-dihydrothieno[2,3-f][1,4]thiazepin-5-one (CID 168888543) is 4-cyclobutyl-7-[2-[(7-ethyl-1,2,3,4-tetrahydroisoquinolin-6-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]-1,1-dioxo-2,3-dihydrothieno[2,3-f][1,4]thiazepin-5-one.
What is the SMILES notation for 4-cyclobutyl-7-[2-[(7-ethyl-1,2,3,4-tetrahydroisoquinolin-6-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]-1,1-dioxo-2,3-dihydrothieno[2,3-f][1,4]thiazepin-5-one?
The canonical SMILES for 4-cyclobutyl-7-[2-[(7-ethyl-1,2,3,4-tetrahydroisoquinolin-6-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]-1,1-dioxo-2,3-dihydrothieno[2,3-f][1,4]thiazepin-5-one is CCc1cc2c(cc1Nc1ncc(C(F)(F)F)c(-c3cc4c(s3)C(=O)N(C3CCC3)CCS4(=O)=O)n1)CCNC2.
What is the InChIKey of 4-cyclobutyl-7-[2-[(7-ethyl-1,2,3,4-tetrahydroisoquinolin-6-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]-1,1-dioxo-2,3-dihydrothieno[2,3-f][1,4]thiazepin-5-one?
The InChIKey is ALBSQBYOCDGPPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28F3N5O3S2/c1-2-15-10-17-13-31-7-6-16(17)11-20(15)33-26-32-14-19(27(28,29)30)23(34-26)21-12-22-24(39-21)25(36)35(18-4-3-5-18)8-9-40(22,37)38/h10-12,14,18,31H,2-9,13H2,1H3,(H,32,33,34).
What are the key properties of 4-cyclobutyl-7-[2-[(7-ethyl-1,2,3,4-tetrahydroisoquinolin-6-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]-1,1-dioxo-2,3-dihydrothieno[2,3-f][1,4]thiazepin-5-one?
4-cyclobutyl-7-[2-[(7-ethyl-1,2,3,4-tetrahydroisoquinolin-6-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]-1,1-dioxo-2,3-dihydrothieno[2,3-f][1,4]thiazepin-5-one has a molecular weight of 591.68 g/mol, XLogP of 4.96, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyclobutyl-7-[2-[(7-ethyl-1,2,3,4-tetrahydroisoquinolin-6-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]-1,1-dioxo-2,3-dihydrothieno[2,3-f][1,4]thiazepin-5-one is sourced from PubChem (CID 168888543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).