7-[2-[2-ethyl-4-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]-4-(oxetan-3-yl)-2,3-dihydrothieno[2,3-f][1,4]thiazepin-5-one;methyl acetate

C32H34F6N6O5S2 — CID 168889212

About 7-[2-[2-ethyl-4-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]-4-(oxetan-3-yl)-2,3-dihydrothieno[2,3-f][1,4]thiazepin-5-one;methyl acetate

7-[2-[2-ethyl-4-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]-4-(oxetan-3-yl)-2,3-dihydrothieno[2,3-f][1,4]thiazepin-5-one;methyl acetate (PubChem CID 168889212) has the molecular formula C32H34F6N6O5S2 and a molecular weight of 760.78 g/mol. Its IUPAC name is 7-[2-[2-ethyl-4-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]-4-(oxetan-3-yl)-2,3-dihydrothieno[2,3-f][1,4]thiazepin-5-one;methyl acetate.

Molecular Properties

• Compound Name: 7-[2-[2-ethyl-4-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]-4-(oxetan-3-yl)-2,3-dihydrothieno[2,3-f][1,4]thiazepin-5-one;methyl acetate
• PubChem CID: 168889212
• Molecular Formula: C32H34F6N6O5S2
• Molecular Weight: 760.78 g/mol
• Exact Mass: 760.19
• IUPAC Name: 7-[2-[2-ethyl-4-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]-4-(oxetan-3-yl)-2,3-dihydrothieno[2,3-f][1,4]thiazepin-5-one;methyl acetate
• SMILES: CCc1cc(N2CCN(C(=O)C(F)(F)F)CC2)ccc1Nc1ncc(C(F)(F)F)c(-c2cc3c(s2)C(=O)N(C2COC2)CCS3)n1.COC(C)=O
• InChI: InChI=1S/C29H28F6N6O3S2.C3H6O2/c1-2-16-11-17(39-5-7-40(8-6-39)26(43)29(33,34)35)3-4-20(16)37-27-36-13-19(28(30,31)32)23(38-27)21-12-22-24(46-21)25(42)41(9-10-45-22)18-14-44-15-18;1-3(4)5-2/h3-4,11-13,18H,2,5-10,14-15H2,1H3,(H,36,37,38);1-2H3
• InChIKey: IYVWTGZMEFRGTM-UHFFFAOYSA-N
• XLogP: 5.87
• TPSA: 117.20 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 6
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	760.78
LogP ≤ 5	5.87
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 7-[2-[2-ethyl-4-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]-4-(oxetan-3-yl)-2,3-dihydrothieno[2,3-f][1,4]thiazepin-5-one;methyl acetate?

The IUPAC name of 7-[2-[2-ethyl-4-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]-4-(oxetan-3-yl)-2,3-dihydrothieno[2,3-f][1,4]thiazepin-5-one;methyl acetate (CID 168889212) is 7-[2-[2-ethyl-4-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]-4-(oxetan-3-yl)-2,3-dihydrothieno[2,3-f][1,4]thiazepin-5-one;methyl acetate.

What is the SMILES notation for 7-[2-[2-ethyl-4-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]-4-(oxetan-3-yl)-2,3-dihydrothieno[2,3-f][1,4]thiazepin-5-one;methyl acetate?

The canonical SMILES for 7-[2-[2-ethyl-4-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]-4-(oxetan-3-yl)-2,3-dihydrothieno[2,3-f][1,4]thiazepin-5-one;methyl acetate is CCc1cc(N2CCN(C(=O)C(F)(F)F)CC2)ccc1Nc1ncc(C(F)(F)F)c(-c2cc3c(s2)C(=O)N(C2COC2)CCS3)n1.COC(C)=O.

What is the InChIKey of 7-[2-[2-ethyl-4-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]-4-(oxetan-3-yl)-2,3-dihydrothieno[2,3-f][1,4]thiazepin-5-one;methyl acetate?

The InChIKey is IYVWTGZMEFRGTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28F6N6O3S2.C3H6O2/c1-2-16-11-17(39-5-7-40(8-6-39)26(43)29(33,34)35)3-4-20(16)37-27-36-13-19(28(30,31)32)23(38-27)21-12-22-24(46-21)25(42)41(9-10-45-22)18-14-44-15-18;1-3(4)5-2/h3-4,11-13,18H,2,5-10,14-15H2,1H3,(H,36,37,38);1-2H3.

What are the key properties of 7-[2-[2-ethyl-4-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]-4-(oxetan-3-yl)-2,3-dihydrothieno[2,3-f][1,4]thiazepin-5-one;methyl acetate?

7-[2-[2-ethyl-4-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]-4-(oxetan-3-yl)-2,3-dihydrothieno[2,3-f][1,4]thiazepin-5-one;methyl acetate has a molecular weight of 760.78 g/mol, XLogP of 5.87, 6 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[2-[2-ethyl-4-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]-4-(oxetan-3-yl)-2,3-dihydrothieno[2,3-f][1,4]thiazepin-5-one;methyl acetate is sourced from PubChem (CID 168889212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).