7-[2-[2-ethyl-4-[(1R,4R)-5-(2-methoxyethyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]-4-methyl-1,1-dioxo-2,3-dihydrothieno[2,3-f][1,4]thiazepine-5-thione

C29H33F3N6O3S3 — CID 170317562

IUPAC7-[2-[2-ethyl-4-[(1R,4R)-5-(2-methoxyethyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]-4-methyl-1,1-dioxo-2,3-dihydrothieno[2,3-f][1,4]thiazepine-5-thione
SMILESCCc1cc(N2C[C@H]3C[C@@H]2CN3CCOC)ccc1Nc1ncc(C(F)(F)F)c(-c2cc3c(s2)C(=S)N(C)CCS3(=O)=O)n1
InChIInChI=1S/C29H33F3N6O3S3/c1-4-17-11-18(38-16-19-12-20(38)15-37(19)7-9-41-3)5-6-22(17)34-28-33-14-21(29(30,31)32)25(35-28)23-13-24-26(43-23)27(42)36(2)8-10-44(24,39)40/h5-6,11,13-14,19-20H,4,7-10,12,15-16H2,1-3H3,(H,33,34,35)/t19-,20-/m1/s1
InChIKeyBXUOJNSOMVNWGY-WOJBJXKFSA-N
MW666.82 g/mol
LogP4.83
Rot. Bonds8

About 7-[2-[2-ethyl-4-[(1R,4R)-5-(2-methoxyethyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]-4-methyl-1,1-dioxo-2,3-dihydrothieno[2,3-f][1,4]thiazepine-5-thione

7-[2-[2-ethyl-4-[(1R,4R)-5-(2-methoxyethyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]-4-methyl-1,1-dioxo-2,3-dihydrothieno[2,3-f][1,4]thiazepine-5-thione (PubChem CID 170317562) has the molecular formula C29H33F3N6O3S3 and a molecular weight of 666.82 g/mol. Its IUPAC name is 7-[2-[2-ethyl-4-[(1R,4R)-5-(2-methoxyethyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]-4-methyl-1,1-dioxo-2,3-dihydrothieno[2,3-f][1,4]thiazepine-5-thione.

Molecular Properties

Compound Name7-[2-[2-ethyl-4-[(1R,4R)-5-(2-methoxyethyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]-4-methyl-1,1-dioxo-2,3-dihydrothieno[2,3-f][1,4]thiazepine-5-thione
PubChem CID170317562
Molecular FormulaC29H33F3N6O3S3
Molecular Weight666.82 g/mol
Exact Mass666.17
IUPAC Name7-[2-[2-ethyl-4-[(1R,4R)-5-(2-methoxyethyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]-4-methyl-1,1-dioxo-2,3-dihydrothieno[2,3-f][1,4]thiazepine-5-thione
SMILESCCc1cc(N2C[C@H]3C[C@@H]2CN3CCOC)ccc1Nc1ncc(C(F)(F)F)c(-c2cc3c(s2)C(=S)N(C)CCS3(=O)=O)n1
InChIInChI=1S/C29H33F3N6O3S3/c1-4-17-11-18(38-16-19-12-20(38)15-37(19)7-9-41-3)5-6-22(17)34-28-33-14-21(29(30,31)32)25(35-28)23-13-24-26(43-23)27(42)36(2)8-10-44(24,39)40/h5-6,11,13-14,19-20H,4,7-10,12,15-16H2,1-3H3,(H,33,34,35)/t19-,20-/m1/s1
InChIKeyBXUOJNSOMVNWGY-WOJBJXKFSA-N
XLogP4.83
TPSA90.90 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500666.82
LogP ≤ 54.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze 7-[2-[2-ethyl-4-[(1R,4R)-5-(2-methoxyethyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]-4-methyl-1,1-dioxo-2,3-dihydrothieno[2,3-f][1,4]thiazepine-5-thione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7-[2-[2-ethyl-4-[(1R,4R)-5-(2-methoxyethyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]-4-methyl-1,1-dioxo-2,3-dihydrothieno[2,3-f][1,4]thiazepine-5-thione?
The IUPAC name of 7-[2-[2-ethyl-4-[(1R,4R)-5-(2-methoxyethyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]-4-methyl-1,1-dioxo-2,3-dihydrothieno[2,3-f][1,4]thiazepine-5-thione (CID 170317562) is 7-[2-[2-ethyl-4-[(1R,4R)-5-(2-methoxyethyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]-4-methyl-1,1-dioxo-2,3-dihydrothieno[2,3-f][1,4]thiazepine-5-thione.
What is the SMILES notation for 7-[2-[2-ethyl-4-[(1R,4R)-5-(2-methoxyethyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]-4-methyl-1,1-dioxo-2,3-dihydrothieno[2,3-f][1,4]thiazepine-5-thione?
The canonical SMILES for 7-[2-[2-ethyl-4-[(1R,4R)-5-(2-methoxyethyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]-4-methyl-1,1-dioxo-2,3-dihydrothieno[2,3-f][1,4]thiazepine-5-thione is CCc1cc(N2C[C@H]3C[C@@H]2CN3CCOC)ccc1Nc1ncc(C(F)(F)F)c(-c2cc3c(s2)C(=S)N(C)CCS3(=O)=O)n1.
What is the InChIKey of 7-[2-[2-ethyl-4-[(1R,4R)-5-(2-methoxyethyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]-4-methyl-1,1-dioxo-2,3-dihydrothieno[2,3-f][1,4]thiazepine-5-thione?
The InChIKey is BXUOJNSOMVNWGY-WOJBJXKFSA-N. The full InChI is InChI=1S/C29H33F3N6O3S3/c1-4-17-11-18(38-16-19-12-20(38)15-37(19)7-9-41-3)5-6-22(17)34-28-33-14-21(29(30,31)32)25(35-28)23-13-24-26(43-23)27(42)36(2)8-10-44(24,39)40/h5-6,11,13-14,19-20H,4,7-10,12,15-16H2,1-3H3,(H,33,34,35)/t19-,20-/m1/s1.
What are the key properties of 7-[2-[2-ethyl-4-[(1R,4R)-5-(2-methoxyethyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]-4-methyl-1,1-dioxo-2,3-dihydrothieno[2,3-f][1,4]thiazepine-5-thione?
7-[2-[2-ethyl-4-[(1R,4R)-5-(2-methoxyethyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]-4-methyl-1,1-dioxo-2,3-dihydrothieno[2,3-f][1,4]thiazepine-5-thione has a molecular weight of 666.82 g/mol, XLogP of 4.83, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[2-[2-ethyl-4-[(1R,4R)-5-(2-methoxyethyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]-4-methyl-1,1-dioxo-2,3-dihydrothieno[2,3-f][1,4]thiazepine-5-thione is sourced from PubChem (CID 170317562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).