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

C29H35F3N6O4S2 — CID 170317819

About 7-[2-[2-ethyl-4-[3-[2-methoxyethyl(methyl)amino]pyrrolidin-1-yl]anilino]-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-4-[3-[2-methoxyethyl(methyl)amino]pyrrolidin-1-yl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]-4-methyl-1,1-dioxo-2,3-dihydrothieno[2,3-f][1,4]thiazepin-5-one (PubChem CID 170317819) has the molecular formula C29H35F3N6O4S2 and a molecular weight of 652.77 g/mol. Its IUPAC name is 7-[2-[2-ethyl-4-[3-[2-methoxyethyl(methyl)amino]pyrrolidin-1-yl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]-4-methyl-1,1-dioxo-2,3-dihydrothieno[2,3-f][1,4]thiazepin-5-one.

Molecular Properties

• Compound Name: 7-[2-[2-ethyl-4-[3-[2-methoxyethyl(methyl)amino]pyrrolidin-1-yl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]-4-methyl-1,1-dioxo-2,3-dihydrothieno[2,3-f][1,4]thiazepin-5-one
• PubChem CID: 170317819
• Molecular Formula: C29H35F3N6O4S2
• Molecular Weight: 652.77 g/mol
• Exact Mass: 652.21
• IUPAC Name: 7-[2-[2-ethyl-4-[3-[2-methoxyethyl(methyl)amino]pyrrolidin-1-yl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]-4-methyl-1,1-dioxo-2,3-dihydrothieno[2,3-f][1,4]thiazepin-5-one
• SMILES: CCc1cc(N2CCC(N(C)CCOC)C2)ccc1Nc1ncc(C(F)(F)F)c(-c2cc3c(s2)C(=O)N(C)CCS3(=O)=O)n1
• InChI: InChI=1S/C29H35F3N6O4S2/c1-5-18-14-19(38-9-8-20(17-38)36(2)10-12-42-4)6-7-22(18)34-28-33-16-21(29(30,31)32)25(35-28)23-15-24-26(43-23)27(39)37(3)11-13-44(24,40)41/h6-7,14-16,20H,5,8-13,17H2,1-4H3,(H,33,34,35)
• InChIKey: PRSQKBSKHSNXKU-UHFFFAOYSA-N
• XLogP: 4.55
• TPSA: 107.97 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	652.77
LogP ≤ 5	4.55
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

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-[3-[2-methoxyethyl(methyl)amino]pyrrolidin-1-yl]anilino]-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-4-[3-[2-methoxyethyl(methyl)amino]pyrrolidin-1-yl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]-4-methyl-1,1-dioxo-2,3-dihydrothieno[2,3-f][1,4]thiazepin-5-one (CID 170317819) is 7-[2-[2-ethyl-4-[3-[2-methoxyethyl(methyl)amino]pyrrolidin-1-yl]anilino]-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-4-[3-[2-methoxyethyl(methyl)amino]pyrrolidin-1-yl]anilino]-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-4-[3-[2-methoxyethyl(methyl)amino]pyrrolidin-1-yl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]-4-methyl-1,1-dioxo-2,3-dihydrothieno[2,3-f][1,4]thiazepin-5-one is CCc1cc(N2CCC(N(C)CCOC)C2)ccc1Nc1ncc(C(F)(F)F)c(-c2cc3c(s2)C(=O)N(C)CCS3(=O)=O)n1.

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

The InChIKey is PRSQKBSKHSNXKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35F3N6O4S2/c1-5-18-14-19(38-9-8-20(17-38)36(2)10-12-42-4)6-7-22(18)34-28-33-16-21(29(30,31)32)25(35-28)23-15-24-26(43-23)27(39)37(3)11-13-44(24,40)41/h6-7,14-16,20H,5,8-13,17H2,1-4H3,(H,33,34,35).

What are the key properties of 7-[2-[2-ethyl-4-[3-[2-methoxyethyl(methyl)amino]pyrrolidin-1-yl]anilino]-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-4-[3-[2-methoxyethyl(methyl)amino]pyrrolidin-1-yl]anilino]-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 652.77 g/mol, XLogP of 4.55, 9 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-[3-[2-methoxyethyl(methyl)amino]pyrrolidin-1-yl]anilino]-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 170317819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).