8-(4-chlorothiophen-2-yl)-4-(3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl)-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14),12-pentaen-2-one;1H-pyridin-2-one

C30H27ClF3N5O3S2 — CID 166145781

About 8-(4-chlorothiophen-2-yl)-4-(3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl)-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14),12-pentaen-2-one;1H-pyridin-2-one

8-(4-chlorothiophen-2-yl)-4-(3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl)-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14),12-pentaen-2-one;1H-pyridin-2-one (PubChem CID 166145781) has the molecular formula C30H27ClF3N5O3S2 and a molecular weight of 662.16 g/mol. Its IUPAC name is 8-(4-chlorothiophen-2-yl)-4-(3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl)-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14),12-pentaen-2-one;1H-pyridin-2-one.

Molecular Properties

• Compound Name: 8-(4-chlorothiophen-2-yl)-4-(3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl)-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14),12-pentaen-2-one;1H-pyridin-2-one
• PubChem CID: 166145781
• Molecular Formula: C30H27ClF3N5O3S2
• Molecular Weight: 662.16 g/mol
• Exact Mass: 661.12
• IUPAC Name: 8-(4-chlorothiophen-2-yl)-4-(3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl)-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14),12-pentaen-2-one;1H-pyridin-2-one
• SMILES: C=CC(=O)N1C(C)CN(c2nc(=O)n3c4c(c(-c5cc(Cl)cs5)c(C(F)(F)F)cc24)SCC=C3)CC1C.O=c1cccc[nH]1
• InChI: InChI=1S/C25H22ClF3N4O2S2.C5H5NO/c1-4-19(34)33-13(2)10-31(11-14(33)3)23-16-9-17(25(27,28)29)20(18-8-15(26)12-37-18)22-21(16)32(24(35)30-23)6-5-7-36-22;7-5-3-1-2-4-6-5/h4-6,8-9,12-14H,1,7,10-11H2,2-3H3;1-4H,(H,6,7)
• InChIKey: KVLPAPQRNNPBNA-UHFFFAOYSA-N
• XLogP: 6.36
• TPSA: 91.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 3
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	662.16
LogP ≤ 5	6.36
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 8-(4-chlorothiophen-2-yl)-4-(3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl)-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14),12-pentaen-2-one;1H-pyridin-2-one?

The IUPAC name of 8-(4-chlorothiophen-2-yl)-4-(3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl)-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14),12-pentaen-2-one;1H-pyridin-2-one (CID 166145781) is 8-(4-chlorothiophen-2-yl)-4-(3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl)-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14),12-pentaen-2-one;1H-pyridin-2-one.

What is the SMILES notation for 8-(4-chlorothiophen-2-yl)-4-(3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl)-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14),12-pentaen-2-one;1H-pyridin-2-one?

The canonical SMILES for 8-(4-chlorothiophen-2-yl)-4-(3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl)-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14),12-pentaen-2-one;1H-pyridin-2-one is C=CC(=O)N1C(C)CN(c2nc(=O)n3c4c(c(-c5cc(Cl)cs5)c(C(F)(F)F)cc24)SCC=C3)CC1C.O=c1cccc[nH]1.

What is the InChIKey of 8-(4-chlorothiophen-2-yl)-4-(3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl)-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14),12-pentaen-2-one;1H-pyridin-2-one?

The InChIKey is KVLPAPQRNNPBNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22ClF3N4O2S2.C5H5NO/c1-4-19(34)33-13(2)10-31(11-14(33)3)23-16-9-17(25(27,28)29)20(18-8-15(26)12-37-18)22-21(16)32(24(35)30-23)6-5-7-36-22;7-5-3-1-2-4-6-5/h4-6,8-9,12-14H,1,7,10-11H2,2-3H3;1-4H,(H,6,7).

What are the key properties of 8-(4-chlorothiophen-2-yl)-4-(3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl)-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14),12-pentaen-2-one;1H-pyridin-2-one?

8-(4-chlorothiophen-2-yl)-4-(3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl)-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14),12-pentaen-2-one;1H-pyridin-2-one has a molecular weight of 662.16 g/mol, XLogP of 6.36, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 8-(4-chlorothiophen-2-yl)-4-(3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl)-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14),12-pentaen-2-one;1H-pyridin-2-one is sourced from PubChem (CID 166145781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).