4-cyclopropyl-7-[2-[2-ethyl-4-[(3S,5S)-3,4,5-trimethylpiperazin-1-yl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]-1,1-dioxo-2,3-dihydrothieno[2,3-f][1,4]thiazepin-5-one

C30H35F3N6O3S2 — CID 168889099

About 4-cyclopropyl-7-[2-[2-ethyl-4-[(3S,5S)-3,4,5-trimethylpiperazin-1-yl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]-1,1-dioxo-2,3-dihydrothieno[2,3-f][1,4]thiazepin-5-one

4-cyclopropyl-7-[2-[2-ethyl-4-[(3S,5S)-3,4,5-trimethylpiperazin-1-yl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]-1,1-dioxo-2,3-dihydrothieno[2,3-f][1,4]thiazepin-5-one (PubChem CID 168889099) has the molecular formula C30H35F3N6O3S2 and a molecular weight of 648.78 g/mol. Its IUPAC name is 4-cyclopropyl-7-[2-[2-ethyl-4-[(3S,5S)-3,4,5-trimethylpiperazin-1-yl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]-1,1-dioxo-2,3-dihydrothieno[2,3-f][1,4]thiazepin-5-one.

Molecular Properties

• Compound Name: 4-cyclopropyl-7-[2-[2-ethyl-4-[(3S,5S)-3,4,5-trimethylpiperazin-1-yl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]-1,1-dioxo-2,3-dihydrothieno[2,3-f][1,4]thiazepin-5-one
• PubChem CID: 168889099
• Molecular Formula: C30H35F3N6O3S2
• Molecular Weight: 648.78 g/mol
• Exact Mass: 648.22
• IUPAC Name: 4-cyclopropyl-7-[2-[2-ethyl-4-[(3S,5S)-3,4,5-trimethylpiperazin-1-yl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]-1,1-dioxo-2,3-dihydrothieno[2,3-f][1,4]thiazepin-5-one
• SMILES: CCc1cc(N2C[C@H](C)N(C)[C@@H](C)C2)ccc1Nc1ncc(C(F)(F)F)c(-c2cc3c(s2)C(=O)N(C2CC2)CCS3(=O)=O)n1
• InChI: InChI=1S/C30H35F3N6O3S2/c1-5-19-12-21(38-15-17(2)37(4)18(3)16-38)8-9-23(19)35-29-34-14-22(30(31,32)33)26(36-29)24-13-25-27(43-24)28(40)39(20-6-7-20)10-11-44(25,41)42/h8-9,12-14,17-18,20H,5-7,10-11,15-16H2,1-4H3,(H,34,35,36)/t17-,18-/m0/s1
• InChIKey: CNMCUBTUCGTARG-ROUUACIJSA-N
• XLogP: 5.45
• TPSA: 98.74 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	648.78
LogP ≤ 5	5.45
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 4-cyclopropyl-7-[2-[2-ethyl-4-[(3S,5S)-3,4,5-trimethylpiperazin-1-yl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]-1,1-dioxo-2,3-dihydrothieno[2,3-f][1,4]thiazepin-5-one?

The IUPAC name of 4-cyclopropyl-7-[2-[2-ethyl-4-[(3S,5S)-3,4,5-trimethylpiperazin-1-yl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]-1,1-dioxo-2,3-dihydrothieno[2,3-f][1,4]thiazepin-5-one (CID 168889099) is 4-cyclopropyl-7-[2-[2-ethyl-4-[(3S,5S)-3,4,5-trimethylpiperazin-1-yl]anilino]-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-cyclopropyl-7-[2-[2-ethyl-4-[(3S,5S)-3,4,5-trimethylpiperazin-1-yl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]-1,1-dioxo-2,3-dihydrothieno[2,3-f][1,4]thiazepin-5-one?

The canonical SMILES for 4-cyclopropyl-7-[2-[2-ethyl-4-[(3S,5S)-3,4,5-trimethylpiperazin-1-yl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]-1,1-dioxo-2,3-dihydrothieno[2,3-f][1,4]thiazepin-5-one is CCc1cc(N2C[C@H](C)N(C)[C@@H](C)C2)ccc1Nc1ncc(C(F)(F)F)c(-c2cc3c(s2)C(=O)N(C2CC2)CCS3(=O)=O)n1.

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

The InChIKey is CNMCUBTUCGTARG-ROUUACIJSA-N. The full InChI is InChI=1S/C30H35F3N6O3S2/c1-5-19-12-21(38-15-17(2)37(4)18(3)16-38)8-9-23(19)35-29-34-14-22(30(31,32)33)26(36-29)24-13-25-27(43-24)28(40)39(20-6-7-20)10-11-44(25,41)42/h8-9,12-14,17-18,20H,5-7,10-11,15-16H2,1-4H3,(H,34,35,36)/t17-,18-/m0/s1.

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

4-cyclopropyl-7-[2-[2-ethyl-4-[(3S,5S)-3,4,5-trimethylpiperazin-1-yl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]-1,1-dioxo-2,3-dihydrothieno[2,3-f][1,4]thiazepin-5-one has a molecular weight of 648.78 g/mol, XLogP of 5.45, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-cyclopropyl-7-[2-[2-ethyl-4-[(3S,5S)-3,4,5-trimethylpiperazin-1-yl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]-1,1-dioxo-2,3-dihydrothieno[2,3-f][1,4]thiazepin-5-one is sourced from PubChem (CID 168889099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).