(4E,5Z)-2-amino-4-[[(8R)-16-fluoro-12-methyl-2-oxo-6-prop-2-enoyl-3,6,11-triazatetracyclo[9.6.1.03,8.014,18]octadeca-1(17),12,14(18),15-tetraen-15-yl]methylidene]-5-(1-fluoroprop-2-enylidene)thiophene-3-carbonitrile

C28H25F2N5O2S — CID 170258379

About (4E,5Z)-2-amino-4-[[(8R)-16-fluoro-12-methyl-2-oxo-6-prop-2-enoyl-3,6,11-triazatetracyclo[9.6.1.03,8.014,18]octadeca-1(17),12,14(18),15-tetraen-15-yl]methylidene]-5-(1-fluoroprop-2-enylidene)thiophene-3-carbonitrile

(4E,5Z)-2-amino-4-[[(8R)-16-fluoro-12-methyl-2-oxo-6-prop-2-enoyl-3,6,11-triazatetracyclo[9.6.1.03,8.014,18]octadeca-1(17),12,14(18),15-tetraen-15-yl]methylidene]-5-(1-fluoroprop-2-enylidene)thiophene-3-carbonitrile (PubChem CID 170258379) has the molecular formula C28H25F2N5O2S and a molecular weight of 533.60 g/mol. Its IUPAC name is (4E,5Z)-2-amino-4-[[(8R)-16-fluoro-12-methyl-2-oxo-6-prop-2-enoyl-3,6,11-triazatetracyclo[9.6.1.03,8.014,18]octadeca-1(17),12,14(18),15-tetraen-15-yl]methylidene]-5-(1-fluoroprop-2-enylidene)thiophene-3-carbonitrile.

Molecular Properties

• Compound Name: (4E,5Z)-2-amino-4-[[(8R)-16-fluoro-12-methyl-2-oxo-6-prop-2-enoyl-3,6,11-triazatetracyclo[9.6.1.03,8.014,18]octadeca-1(17),12,14(18),15-tetraen-15-yl]methylidene]-5-(1-fluoroprop-2-enylidene)thiophene-3-carbonitrile
• PubChem CID: 170258379
• Molecular Formula: C28H25F2N5O2S
• Molecular Weight: 533.60 g/mol
• Exact Mass: 533.17
• IUPAC Name: (4E,5Z)-2-amino-4-[[(8R)-16-fluoro-12-methyl-2-oxo-6-prop-2-enoyl-3,6,11-triazatetracyclo[9.6.1.03,8.014,18]octadeca-1(17),12,14(18),15-tetraen-15-yl]methylidene]-5-(1-fluoroprop-2-enylidene)thiophene-3-carbonitrile
• SMILES: C=CC(=O)N1CCN2C(=O)c3cc(F)c(/C=c4\c(C#N)c(N)s\c4=C(/F)C=C)c4cc(C)n(c34)CC[C@@H]2C1
• InChI: InChI=1S/C28H25F2N5O2S/c1-4-22(29)26-19(21(13-31)27(32)38-26)11-17-18-10-15(3)34-7-6-16-14-33(24(36)5-2)8-9-35(16)28(37)20(25(18)34)12-23(17)30/h4-5,10-12,16H,1-2,6-9,14,32H2,3H3/b19-11+,26-22-/t16-/m1/s1
• InChIKey: SOJWECFQPMDUGS-HNZDNGMESA-N
• XLogP: 2.94
• TPSA: 95.36 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	533.60
LogP ≤ 5	2.94
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4E,5Z)-2-amino-4-[[(8R)-16-fluoro-12-methyl-2-oxo-6-prop-2-enoyl-3,6,11-triazatetracyclo[9.6.1.03,8.014,18]octadeca-1(17),12,14(18),15-tetraen-15-yl]methylidene]-5-(1-fluoroprop-2-enylidene)thiophene-3-carbonitrile?

The IUPAC name of (4E,5Z)-2-amino-4-[[(8R)-16-fluoro-12-methyl-2-oxo-6-prop-2-enoyl-3,6,11-triazatetracyclo[9.6.1.03,8.014,18]octadeca-1(17),12,14(18),15-tetraen-15-yl]methylidene]-5-(1-fluoroprop-2-enylidene)thiophene-3-carbonitrile (CID 170258379) is (4E,5Z)-2-amino-4-[[(8R)-16-fluoro-12-methyl-2-oxo-6-prop-2-enoyl-3,6,11-triazatetracyclo[9.6.1.03,8.014,18]octadeca-1(17),12,14(18),15-tetraen-15-yl]methylidene]-5-(1-fluoroprop-2-enylidene)thiophene-3-carbonitrile.

What is the SMILES notation for (4E,5Z)-2-amino-4-[[(8R)-16-fluoro-12-methyl-2-oxo-6-prop-2-enoyl-3,6,11-triazatetracyclo[9.6.1.03,8.014,18]octadeca-1(17),12,14(18),15-tetraen-15-yl]methylidene]-5-(1-fluoroprop-2-enylidene)thiophene-3-carbonitrile?

The canonical SMILES for (4E,5Z)-2-amino-4-[[(8R)-16-fluoro-12-methyl-2-oxo-6-prop-2-enoyl-3,6,11-triazatetracyclo[9.6.1.03,8.014,18]octadeca-1(17),12,14(18),15-tetraen-15-yl]methylidene]-5-(1-fluoroprop-2-enylidene)thiophene-3-carbonitrile is C=CC(=O)N1CCN2C(=O)c3cc(F)c(/C=c4\c(C#N)c(N)s\c4=C(/F)C=C)c4cc(C)n(c34)CC[C@@H]2C1.

What is the InChIKey of (4E,5Z)-2-amino-4-[[(8R)-16-fluoro-12-methyl-2-oxo-6-prop-2-enoyl-3,6,11-triazatetracyclo[9.6.1.03,8.014,18]octadeca-1(17),12,14(18),15-tetraen-15-yl]methylidene]-5-(1-fluoroprop-2-enylidene)thiophene-3-carbonitrile?

The InChIKey is SOJWECFQPMDUGS-HNZDNGMESA-N. The full InChI is InChI=1S/C28H25F2N5O2S/c1-4-22(29)26-19(21(13-31)27(32)38-26)11-17-18-10-15(3)34-7-6-16-14-33(24(36)5-2)8-9-35(16)28(37)20(25(18)34)12-23(17)30/h4-5,10-12,16H,1-2,6-9,14,32H2,3H3/b19-11+,26-22-/t16-/m1/s1.

What are the key properties of (4E,5Z)-2-amino-4-[[(8R)-16-fluoro-12-methyl-2-oxo-6-prop-2-enoyl-3,6,11-triazatetracyclo[9.6.1.03,8.014,18]octadeca-1(17),12,14(18),15-tetraen-15-yl]methylidene]-5-(1-fluoroprop-2-enylidene)thiophene-3-carbonitrile?

(4E,5Z)-2-amino-4-[[(8R)-16-fluoro-12-methyl-2-oxo-6-prop-2-enoyl-3,6,11-triazatetracyclo[9.6.1.03,8.014,18]octadeca-1(17),12,14(18),15-tetraen-15-yl]methylidene]-5-(1-fluoroprop-2-enylidene)thiophene-3-carbonitrile has a molecular weight of 533.60 g/mol, XLogP of 2.94, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (4E,5Z)-2-amino-4-[[(8R)-16-fluoro-12-methyl-2-oxo-6-prop-2-enoyl-3,6,11-triazatetracyclo[9.6.1.03,8.014,18]octadeca-1(17),12,14(18),15-tetraen-15-yl]methylidene]-5-(1-fluoroprop-2-enylidene)thiophene-3-carbonitrile is sourced from PubChem (CID 170258379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).