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

C28H33F3N6O2S2 — CID 170570024

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

7-[2-[2-ethyl-4-[4-(2-methoxyethyl)piperazin-1-yl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]-4-methyl-2,3-dihydrothieno[2,3-f][1,4]thiazepin-5-one (PubChem CID 170570024) has the molecular formula C28H33F3N6O2S2 and a molecular weight of 606.74 g/mol. Its IUPAC name is 7-[2-[2-ethyl-4-[4-(2-methoxyethyl)piperazin-1-yl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]-4-methyl-2,3-dihydrothieno[2,3-f][1,4]thiazepin-5-one.

Molecular Properties

• Compound Name: 7-[2-[2-ethyl-4-[4-(2-methoxyethyl)piperazin-1-yl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]-4-methyl-2,3-dihydrothieno[2,3-f][1,4]thiazepin-5-one
• PubChem CID: 170570024
• Molecular Formula: C28H33F3N6O2S2
• Molecular Weight: 606.74 g/mol
• Exact Mass: 606.21
• IUPAC Name: 7-[2-[2-ethyl-4-[4-(2-methoxyethyl)piperazin-1-yl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]-4-methyl-2,3-dihydrothieno[2,3-f][1,4]thiazepin-5-one
• SMILES: CCc1cc(N2CCN(CCOC)CC2)ccc1Nc1ncc(C(F)(F)F)c(-c2cc3c(s2)C(=O)N(C)CCS3)n1
• InChI: InChI=1S/C28H33F3N6O2S2/c1-4-18-15-19(37-9-7-36(8-10-37)11-13-39-3)5-6-21(18)33-27-32-17-20(28(29,30)31)24(34-27)22-16-23-25(41-22)26(38)35(2)12-14-40-23/h5-6,15-17H,4,7-14H2,1-3H3,(H,32,33,34)
• InChIKey: AIRKEWBBVABJNI-UHFFFAOYSA-N
• XLogP: 5.48
• TPSA: 73.83 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	606.74
LogP ≤ 5	5.48
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

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-methoxyethyl)piperazin-1-yl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]-4-methyl-2,3-dihydrothieno[2,3-f][1,4]thiazepin-5-one?

The IUPAC name of 7-[2-[2-ethyl-4-[4-(2-methoxyethyl)piperazin-1-yl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]-4-methyl-2,3-dihydrothieno[2,3-f][1,4]thiazepin-5-one (CID 170570024) is 7-[2-[2-ethyl-4-[4-(2-methoxyethyl)piperazin-1-yl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]-4-methyl-2,3-dihydrothieno[2,3-f][1,4]thiazepin-5-one.

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

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

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

The InChIKey is AIRKEWBBVABJNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33F3N6O2S2/c1-4-18-15-19(37-9-7-36(8-10-37)11-13-39-3)5-6-21(18)33-27-32-17-20(28(29,30)31)24(34-27)22-16-23-25(41-22)26(38)35(2)12-14-40-23/h5-6,15-17H,4,7-14H2,1-3H3,(H,32,33,34).

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

7-[2-[2-ethyl-4-[4-(2-methoxyethyl)piperazin-1-yl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]-4-methyl-2,3-dihydrothieno[2,3-f][1,4]thiazepin-5-one has a molecular weight of 606.74 g/mol, XLogP of 5.48, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[2-[2-ethyl-4-[4-(2-methoxyethyl)piperazin-1-yl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]-4-methyl-2,3-dihydrothieno[2,3-f][1,4]thiazepin-5-one is sourced from PubChem (CID 170570024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).