7-[2-[4-(2,3,4a,5,7,7a-hexahydro-1H-furo[3,4-b]pyrazin-4-yl)-2-ethylanilino]-5-(trifluoromethyl)pyrimidin-4-yl]-4-methyl-1,1-dioxo-2,3-dihydrothieno[2,3-f][1,4]thiazepine-5-thione

C27H29F3N6O3S3 — CID 170317737

About 7-[2-[4-(2,3,4a,5,7,7a-hexahydro-1H-furo[3,4-b]pyrazin-4-yl)-2-ethylanilino]-5-(trifluoromethyl)pyrimidin-4-yl]-4-methyl-1,1-dioxo-2,3-dihydrothieno[2,3-f][1,4]thiazepine-5-thione

7-[2-[4-(2,3,4a,5,7,7a-hexahydro-1H-furo[3,4-b]pyrazin-4-yl)-2-ethylanilino]-5-(trifluoromethyl)pyrimidin-4-yl]-4-methyl-1,1-dioxo-2,3-dihydrothieno[2,3-f][1,4]thiazepine-5-thione (PubChem CID 170317737) has the molecular formula C27H29F3N6O3S3 and a molecular weight of 638.76 g/mol. Its IUPAC name is 7-[2-[4-(2,3,4a,5,7,7a-hexahydro-1H-furo[3,4-b]pyrazin-4-yl)-2-ethylanilino]-5-(trifluoromethyl)pyrimidin-4-yl]-4-methyl-1,1-dioxo-2,3-dihydrothieno[2,3-f][1,4]thiazepine-5-thione.

Molecular Properties

• Compound Name: 7-[2-[4-(2,3,4a,5,7,7a-hexahydro-1H-furo[3,4-b]pyrazin-4-yl)-2-ethylanilino]-5-(trifluoromethyl)pyrimidin-4-yl]-4-methyl-1,1-dioxo-2,3-dihydrothieno[2,3-f][1,4]thiazepine-5-thione
• PubChem CID: 170317737
• Molecular Formula: C27H29F3N6O3S3
• Molecular Weight: 638.76 g/mol
• Exact Mass: 638.14
• IUPAC Name: 7-[2-[4-(2,3,4a,5,7,7a-hexahydro-1H-furo[3,4-b]pyrazin-4-yl)-2-ethylanilino]-5-(trifluoromethyl)pyrimidin-4-yl]-4-methyl-1,1-dioxo-2,3-dihydrothieno[2,3-f][1,4]thiazepine-5-thione
• SMILES: CCc1cc(N2CCNC3COCC32)ccc1Nc1ncc(C(F)(F)F)c(-c2cc3c(s2)C(=S)N(C)CCS3(=O)=O)n1
• InChI: InChI=1S/C27H29F3N6O3S3/c1-3-15-10-16(36-7-6-31-19-13-39-14-20(19)36)4-5-18(15)33-26-32-12-17(27(28,29)30)23(34-26)21-11-22-24(41-21)25(40)35(2)8-9-42(22,37)38/h4-5,10-12,19-20,31H,3,6-9,13-14H2,1-2H3,(H,32,33,34)
• InChIKey: PETLBADQFMBSOP-UHFFFAOYSA-N
• XLogP: 4.10
• TPSA: 99.69 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	638.76
LogP ≤ 5	4.10
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 7-[2-[4-(2,3,4a,5,7,7a-hexahydro-1H-furo[3,4-b]pyrazin-4-yl)-2-ethylanilino]-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-[4-(2,3,4a,5,7,7a-hexahydro-1H-furo[3,4-b]pyrazin-4-yl)-2-ethylanilino]-5-(trifluoromethyl)pyrimidin-4-yl]-4-methyl-1,1-dioxo-2,3-dihydrothieno[2,3-f][1,4]thiazepine-5-thione (CID 170317737) is 7-[2-[4-(2,3,4a,5,7,7a-hexahydro-1H-furo[3,4-b]pyrazin-4-yl)-2-ethylanilino]-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-[4-(2,3,4a,5,7,7a-hexahydro-1H-furo[3,4-b]pyrazin-4-yl)-2-ethylanilino]-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-[4-(2,3,4a,5,7,7a-hexahydro-1H-furo[3,4-b]pyrazin-4-yl)-2-ethylanilino]-5-(trifluoromethyl)pyrimidin-4-yl]-4-methyl-1,1-dioxo-2,3-dihydrothieno[2,3-f][1,4]thiazepine-5-thione is CCc1cc(N2CCNC3COCC32)ccc1Nc1ncc(C(F)(F)F)c(-c2cc3c(s2)C(=S)N(C)CCS3(=O)=O)n1.

What is the InChIKey of 7-[2-[4-(2,3,4a,5,7,7a-hexahydro-1H-furo[3,4-b]pyrazin-4-yl)-2-ethylanilino]-5-(trifluoromethyl)pyrimidin-4-yl]-4-methyl-1,1-dioxo-2,3-dihydrothieno[2,3-f][1,4]thiazepine-5-thione?

The InChIKey is PETLBADQFMBSOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29F3N6O3S3/c1-3-15-10-16(36-7-6-31-19-13-39-14-20(19)36)4-5-18(15)33-26-32-12-17(27(28,29)30)23(34-26)21-11-22-24(41-21)25(40)35(2)8-9-42(22,37)38/h4-5,10-12,19-20,31H,3,6-9,13-14H2,1-2H3,(H,32,33,34).

What are the key properties of 7-[2-[4-(2,3,4a,5,7,7a-hexahydro-1H-furo[3,4-b]pyrazin-4-yl)-2-ethylanilino]-5-(trifluoromethyl)pyrimidin-4-yl]-4-methyl-1,1-dioxo-2,3-dihydrothieno[2,3-f][1,4]thiazepine-5-thione?

7-[2-[4-(2,3,4a,5,7,7a-hexahydro-1H-furo[3,4-b]pyrazin-4-yl)-2-ethylanilino]-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 638.76 g/mol, XLogP of 4.10, 5 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[2-[4-(2,3,4a,5,7,7a-hexahydro-1H-furo[3,4-b]pyrazin-4-yl)-2-ethylanilino]-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 170317737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).