4-[(4aR,7aS)-4-prop-2-enoyl-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-1-yl]-7-chloro-8-(2,4-difluorophenyl)-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one;4-[(4aS,7aR)-4-prop-2-enoyl-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-1-yl]-7-chloro-8-(2,4-difluorophenyl)-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one

C50H42Cl2F4N8O4S4 — CID 164984467

About 4-[(4aR,7aS)-4-prop-2-enoyl-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-1-yl]-7-chloro-8-(2,4-difluorophenyl)-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one;4-[(4aS,7aR)-4-prop-2-enoyl-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-1-yl]-7-chloro-8-(2,4-difluorophenyl)-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one

4-[(4aR,7aS)-4-prop-2-enoyl-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-1-yl]-7-chloro-8-(2,4-difluorophenyl)-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one;4-[(4aS,7aR)-4-prop-2-enoyl-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-1-yl]-7-chloro-8-(2,4-difluorophenyl)-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one (PubChem CID 164984467) has the molecular formula C50H42Cl2F4N8O4S4 and a molecular weight of 1094.10 g/mol. Its IUPAC name is 4-[(4aR,7aS)-4-prop-2-enoyl-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-1-yl]-7-chloro-8-(2,4-difluorophenyl)-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one;4-[(4aS,7aR)-4-prop-2-enoyl-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-1-yl]-7-chloro-8-(2,4-difluorophenyl)-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one.

Molecular Properties

• Compound Name: 4-[(4aR,7aS)-4-prop-2-enoyl-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-1-yl]-7-chloro-8-(2,4-difluorophenyl)-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one;4-[(4aS,7aR)-4-prop-2-enoyl-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-1-yl]-7-chloro-8-(2,4-difluorophenyl)-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one
• PubChem CID: 164984467
• Molecular Formula: C50H42Cl2F4N8O4S4
• Molecular Weight: 1094.10 g/mol
• Exact Mass: 1092.15
• IUPAC Name: 4-[(4aR,7aS)-4-prop-2-enoyl-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-1-yl]-7-chloro-8-(2,4-difluorophenyl)-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one;4-[(4aS,7aR)-4-prop-2-enoyl-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-1-yl]-7-chloro-8-(2,4-difluorophenyl)-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one
• SMILES: C=CC(=O)N1CCN(c2nc(=O)n3c4c(c(-c5ccc(F)cc5F)c(Cl)cc24)SCC3)[C@@H]2CSC[C@@H]21.C=CC(=O)N1CCN(c2nc(=O)n3c4c(c(-c5ccc(F)cc5F)c(Cl)cc24)SCC3)[C@H]2CSC[C@H]21
• InChI: InChI=1S/2C25H21ClF2N4O2S2/c2*1-2-20(33)30-5-6-31(19-12-35-11-18(19)30)24-15-10-16(26)21(14-4-3-13(27)9-17(14)28)23-22(15)32(7-8-36-23)25(34)29-24/h2*2-4,9-10,18-19H,1,5-8,11-12H2/t2*18-,19+/m10/s1
• InChIKey: FYNLWIIBJRRUJK-DDYVOGIASA-N
• XLogP: 8.84
• TPSA: 116.88 Ų
• H-Bond Acceptors: 14
• Rotatable Bonds: 6
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1094.10
LogP ≤ 5	8.84
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[(4aR,7aS)-4-prop-2-enoyl-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-1-yl]-7-chloro-8-(2,4-difluorophenyl)-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one;4-[(4aS,7aR)-4-prop-2-enoyl-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-1-yl]-7-chloro-8-(2,4-difluorophenyl)-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one?

The IUPAC name of 4-[(4aR,7aS)-4-prop-2-enoyl-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-1-yl]-7-chloro-8-(2,4-difluorophenyl)-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one;4-[(4aS,7aR)-4-prop-2-enoyl-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-1-yl]-7-chloro-8-(2,4-difluorophenyl)-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one (CID 164984467) is 4-[(4aR,7aS)-4-prop-2-enoyl-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-1-yl]-7-chloro-8-(2,4-difluorophenyl)-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one;4-[(4aS,7aR)-4-prop-2-enoyl-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-1-yl]-7-chloro-8-(2,4-difluorophenyl)-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one.

What is the SMILES notation for 4-[(4aR,7aS)-4-prop-2-enoyl-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-1-yl]-7-chloro-8-(2,4-difluorophenyl)-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one;4-[(4aS,7aR)-4-prop-2-enoyl-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-1-yl]-7-chloro-8-(2,4-difluorophenyl)-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one?

The canonical SMILES for 4-[(4aR,7aS)-4-prop-2-enoyl-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-1-yl]-7-chloro-8-(2,4-difluorophenyl)-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one;4-[(4aS,7aR)-4-prop-2-enoyl-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-1-yl]-7-chloro-8-(2,4-difluorophenyl)-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one is C=CC(=O)N1CCN(c2nc(=O)n3c4c(c(-c5ccc(F)cc5F)c(Cl)cc24)SCC3)[C@@H]2CSC[C@@H]21.C=CC(=O)N1CCN(c2nc(=O)n3c4c(c(-c5ccc(F)cc5F)c(Cl)cc24)SCC3)[C@H]2CSC[C@H]21.

What is the InChIKey of 4-[(4aR,7aS)-4-prop-2-enoyl-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-1-yl]-7-chloro-8-(2,4-difluorophenyl)-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one;4-[(4aS,7aR)-4-prop-2-enoyl-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-1-yl]-7-chloro-8-(2,4-difluorophenyl)-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one?

The InChIKey is FYNLWIIBJRRUJK-DDYVOGIASA-N. The full InChI is InChI=1S/2C25H21ClF2N4O2S2/c2*1-2-20(33)30-5-6-31(19-12-35-11-18(19)30)24-15-10-16(26)21(14-4-3-13(27)9-17(14)28)23-22(15)32(7-8-36-23)25(34)29-24/h2*2-4,9-10,18-19H,1,5-8,11-12H2/t2*18-,19+/m10/s1.

What are the key properties of 4-[(4aR,7aS)-4-prop-2-enoyl-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-1-yl]-7-chloro-8-(2,4-difluorophenyl)-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one;4-[(4aS,7aR)-4-prop-2-enoyl-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-1-yl]-7-chloro-8-(2,4-difluorophenyl)-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one?

4-[(4aR,7aS)-4-prop-2-enoyl-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-1-yl]-7-chloro-8-(2,4-difluorophenyl)-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one;4-[(4aS,7aR)-4-prop-2-enoyl-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-1-yl]-7-chloro-8-(2,4-difluorophenyl)-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one has a molecular weight of 1094.10 g/mol, XLogP of 8.84, 6 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(4aR,7aS)-4-prop-2-enoyl-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-1-yl]-7-chloro-8-(2,4-difluorophenyl)-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one;4-[(4aS,7aR)-4-prop-2-enoyl-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-1-yl]-7-chloro-8-(2,4-difluorophenyl)-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one is sourced from PubChem (CID 164984467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).