2-amino-4-[4-(3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl)-12-methoxy-2-oxo-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraen-8-yl]-7-fluoro-1-benzothiophene-3-carbonitrile;ethane

C33H34F4N6O3S2 — CID 166531742

About 2-amino-4-[4-(3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl)-12-methoxy-2-oxo-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraen-8-yl]-7-fluoro-1-benzothiophene-3-carbonitrile;ethane

2-amino-4-[4-(3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl)-12-methoxy-2-oxo-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraen-8-yl]-7-fluoro-1-benzothiophene-3-carbonitrile;ethane (PubChem CID 166531742) has the molecular formula C33H34F4N6O3S2 and a molecular weight of 702.80 g/mol. Its IUPAC name is 2-amino-4-[4-(3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl)-12-methoxy-2-oxo-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraen-8-yl]-7-fluoro-1-benzothiophene-3-carbonitrile;ethane.

Molecular Properties

• Compound Name: 2-amino-4-[4-(3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl)-12-methoxy-2-oxo-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraen-8-yl]-7-fluoro-1-benzothiophene-3-carbonitrile;ethane
• PubChem CID: 166531742
• Molecular Formula: C33H34F4N6O3S2
• Molecular Weight: 702.80 g/mol
• Exact Mass: 702.21
• IUPAC Name: 2-amino-4-[4-(3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl)-12-methoxy-2-oxo-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraen-8-yl]-7-fluoro-1-benzothiophene-3-carbonitrile;ethane
• SMILES: C=CC(=O)N1C(C)CN(c2nc(=O)n3c4c(c(-c5ccc(F)c6sc(N)c(C#N)c56)c(C(F)(F)F)cc24)SCC(OC)C3)CC1C.CC
• InChI: InChI=1S/C31H28F4N6O3S2.C2H6/c1-5-22(42)41-14(2)10-39(11-15(41)3)29-18-8-20(31(33,34)35)24(17-6-7-21(32)26-23(17)19(9-36)28(37)46-26)27-25(18)40(30(43)38-29)12-16(44-4)13-45-27;1-2/h5-8,14-16H,1,10-13,37H2,2-4H3;1-2H3
• InChIKey: CDXYRZTZOQTVFX-UHFFFAOYSA-N
• XLogP: 6.65
• TPSA: 117.48 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 4
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	702.80
LogP ≤ 5	6.65
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-[4-(3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl)-12-methoxy-2-oxo-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraen-8-yl]-7-fluoro-1-benzothiophene-3-carbonitrile;ethane?

The IUPAC name of 2-amino-4-[4-(3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl)-12-methoxy-2-oxo-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraen-8-yl]-7-fluoro-1-benzothiophene-3-carbonitrile;ethane (CID 166531742) is 2-amino-4-[4-(3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl)-12-methoxy-2-oxo-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraen-8-yl]-7-fluoro-1-benzothiophene-3-carbonitrile;ethane.

What is the SMILES notation for 2-amino-4-[4-(3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl)-12-methoxy-2-oxo-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraen-8-yl]-7-fluoro-1-benzothiophene-3-carbonitrile;ethane?

The canonical SMILES for 2-amino-4-[4-(3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl)-12-methoxy-2-oxo-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraen-8-yl]-7-fluoro-1-benzothiophene-3-carbonitrile;ethane is C=CC(=O)N1C(C)CN(c2nc(=O)n3c4c(c(-c5ccc(F)c6sc(N)c(C#N)c56)c(C(F)(F)F)cc24)SCC(OC)C3)CC1C.CC.

What is the InChIKey of 2-amino-4-[4-(3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl)-12-methoxy-2-oxo-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraen-8-yl]-7-fluoro-1-benzothiophene-3-carbonitrile;ethane?

The InChIKey is CDXYRZTZOQTVFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H28F4N6O3S2.C2H6/c1-5-22(42)41-14(2)10-39(11-15(41)3)29-18-8-20(31(33,34)35)24(17-6-7-21(32)26-23(17)19(9-36)28(37)46-26)27-25(18)40(30(43)38-29)12-16(44-4)13-45-27;1-2/h5-8,14-16H,1,10-13,37H2,2-4H3;1-2H3.

What are the key properties of 2-amino-4-[4-(3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl)-12-methoxy-2-oxo-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraen-8-yl]-7-fluoro-1-benzothiophene-3-carbonitrile;ethane?

2-amino-4-[4-(3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl)-12-methoxy-2-oxo-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraen-8-yl]-7-fluoro-1-benzothiophene-3-carbonitrile;ethane has a molecular weight of 702.80 g/mol, XLogP of 6.65, 4 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-4-[4-(3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl)-12-methoxy-2-oxo-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraen-8-yl]-7-fluoro-1-benzothiophene-3-carbonitrile;ethane is sourced from PubChem (CID 166531742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).