2-amino-7-fluoro-4-[(8S)-16-fluoro-13-methyl-2-oxo-6-prop-2-enoyl-3,6,11,12-tetrazatetracyclo[9.6.1.03,8.014,18]octadeca-1(17),12,14(18),15-tetraen-15-yl]-1-benzothiophene-3-carbonitrile

C27H22F2N6O2S — CID 170260673

About 2-amino-7-fluoro-4-[(8S)-16-fluoro-13-methyl-2-oxo-6-prop-2-enoyl-3,6,11,12-tetrazatetracyclo[9.6.1.03,8.014,18]octadeca-1(17),12,14(18),15-tetraen-15-yl]-1-benzothiophene-3-carbonitrile

2-amino-7-fluoro-4-[(8S)-16-fluoro-13-methyl-2-oxo-6-prop-2-enoyl-3,6,11,12-tetrazatetracyclo[9.6.1.03,8.014,18]octadeca-1(17),12,14(18),15-tetraen-15-yl]-1-benzothiophene-3-carbonitrile (PubChem CID 170260673) has the molecular formula C27H22F2N6O2S and a molecular weight of 532.58 g/mol. Its IUPAC name is 2-amino-7-fluoro-4-[(8S)-16-fluoro-13-methyl-2-oxo-6-prop-2-enoyl-3,6,11,12-tetrazatetracyclo[9.6.1.03,8.014,18]octadeca-1(17),12,14(18),15-tetraen-15-yl]-1-benzothiophene-3-carbonitrile.

Molecular Properties

• Compound Name: 2-amino-7-fluoro-4-[(8S)-16-fluoro-13-methyl-2-oxo-6-prop-2-enoyl-3,6,11,12-tetrazatetracyclo[9.6.1.03,8.014,18]octadeca-1(17),12,14(18),15-tetraen-15-yl]-1-benzothiophene-3-carbonitrile
• PubChem CID: 170260673
• Molecular Formula: C27H22F2N6O2S
• Molecular Weight: 532.58 g/mol
• Exact Mass: 532.15
• IUPAC Name: 2-amino-7-fluoro-4-[(8S)-16-fluoro-13-methyl-2-oxo-6-prop-2-enoyl-3,6,11,12-tetrazatetracyclo[9.6.1.03,8.014,18]octadeca-1(17),12,14(18),15-tetraen-15-yl]-1-benzothiophene-3-carbonitrile
• SMILES: C=CC(=O)N1CCN2C(=O)c3cc(F)c(-c4ccc(F)c5sc(N)c(C#N)c45)c4c(C)nn(c34)CC[C@H]2C1
• InChI: InChI=1S/C27H22F2N6O2S/c1-3-20(36)33-8-9-34-14(12-33)6-7-35-24-16(27(34)37)10-19(29)23(21(24)13(2)32-35)15-4-5-18(28)25-22(15)17(11-30)26(31)38-25/h3-5,10,14H,1,6-9,12,31H2,2H3/t14-/m0/s1
• InChIKey: GGSPLMGDNXDBRR-AWEZNQCLSA-N
• XLogP: 4.20
• TPSA: 108.25 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 2
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	532.58
LogP ≤ 5	4.20
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-amino-7-fluoro-4-[(8S)-16-fluoro-13-methyl-2-oxo-6-prop-2-enoyl-3,6,11,12-tetrazatetracyclo[9.6.1.03,8.014,18]octadeca-1(17),12,14(18),15-tetraen-15-yl]-1-benzothiophene-3-carbonitrile?

The IUPAC name of 2-amino-7-fluoro-4-[(8S)-16-fluoro-13-methyl-2-oxo-6-prop-2-enoyl-3,6,11,12-tetrazatetracyclo[9.6.1.03,8.014,18]octadeca-1(17),12,14(18),15-tetraen-15-yl]-1-benzothiophene-3-carbonitrile (CID 170260673) is 2-amino-7-fluoro-4-[(8S)-16-fluoro-13-methyl-2-oxo-6-prop-2-enoyl-3,6,11,12-tetrazatetracyclo[9.6.1.03,8.014,18]octadeca-1(17),12,14(18),15-tetraen-15-yl]-1-benzothiophene-3-carbonitrile.

What is the SMILES notation for 2-amino-7-fluoro-4-[(8S)-16-fluoro-13-methyl-2-oxo-6-prop-2-enoyl-3,6,11,12-tetrazatetracyclo[9.6.1.03,8.014,18]octadeca-1(17),12,14(18),15-tetraen-15-yl]-1-benzothiophene-3-carbonitrile?

The canonical SMILES for 2-amino-7-fluoro-4-[(8S)-16-fluoro-13-methyl-2-oxo-6-prop-2-enoyl-3,6,11,12-tetrazatetracyclo[9.6.1.03,8.014,18]octadeca-1(17),12,14(18),15-tetraen-15-yl]-1-benzothiophene-3-carbonitrile is C=CC(=O)N1CCN2C(=O)c3cc(F)c(-c4ccc(F)c5sc(N)c(C#N)c45)c4c(C)nn(c34)CC[C@H]2C1.

What is the InChIKey of 2-amino-7-fluoro-4-[(8S)-16-fluoro-13-methyl-2-oxo-6-prop-2-enoyl-3,6,11,12-tetrazatetracyclo[9.6.1.03,8.014,18]octadeca-1(17),12,14(18),15-tetraen-15-yl]-1-benzothiophene-3-carbonitrile?

The InChIKey is GGSPLMGDNXDBRR-AWEZNQCLSA-N. The full InChI is InChI=1S/C27H22F2N6O2S/c1-3-20(36)33-8-9-34-14(12-33)6-7-35-24-16(27(34)37)10-19(29)23(21(24)13(2)32-35)15-4-5-18(28)25-22(15)17(11-30)26(31)38-25/h3-5,10,14H,1,6-9,12,31H2,2H3/t14-/m0/s1.

What are the key properties of 2-amino-7-fluoro-4-[(8S)-16-fluoro-13-methyl-2-oxo-6-prop-2-enoyl-3,6,11,12-tetrazatetracyclo[9.6.1.03,8.014,18]octadeca-1(17),12,14(18),15-tetraen-15-yl]-1-benzothiophene-3-carbonitrile?

2-amino-7-fluoro-4-[(8S)-16-fluoro-13-methyl-2-oxo-6-prop-2-enoyl-3,6,11,12-tetrazatetracyclo[9.6.1.03,8.014,18]octadeca-1(17),12,14(18),15-tetraen-15-yl]-1-benzothiophene-3-carbonitrile has a molecular weight of 532.58 g/mol, XLogP of 4.20, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-7-fluoro-4-[(8S)-16-fluoro-13-methyl-2-oxo-6-prop-2-enoyl-3,6,11,12-tetrazatetracyclo[9.6.1.03,8.014,18]octadeca-1(17),12,14(18),15-tetraen-15-yl]-1-benzothiophene-3-carbonitrile is sourced from PubChem (CID 170260673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).