2-amino-7-fluoro-4-[(5R,8R)-16-fluoro-5-methyl-2-oxo-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

C24H20F2N6OS — CID 170259116

IUPAC2-amino-7-fluoro-4-[(5R,8R)-16-fluoro-5-methyl-2-oxo-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
SMILESC[C@@H]1CN2C(=O)c3cc(F)c(-c4ccc(F)c5sc(N)c(C#N)c45)c4cnn(c34)CC[C@@H]2CN1
InChIInChI=1S/C24H20F2N6OS/c1-11-10-31-12(8-29-11)4-5-32-21-14(24(31)33)6-18(26)19(16(21)9-30-32)13-2-3-17(25)22-20(13)15(7-27)23(28)34-22/h2-3,6,9,11-12,29H,4-5,8,10,28H2,1H3/t11-,12-/m1/s1
InChIKeyPFJRUMXVBDKBJJ-VXGBXAGGSA-N
MW478.53 g/mol
LogP3.86
Rot. Bonds1

About 2-amino-7-fluoro-4-[(5R,8R)-16-fluoro-5-methyl-2-oxo-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-[(5R,8R)-16-fluoro-5-methyl-2-oxo-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 170259116) has the molecular formula C24H20F2N6OS and a molecular weight of 478.53 g/mol. Its IUPAC name is 2-amino-7-fluoro-4-[(5R,8R)-16-fluoro-5-methyl-2-oxo-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 Name2-amino-7-fluoro-4-[(5R,8R)-16-fluoro-5-methyl-2-oxo-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 CID170259116
Molecular FormulaC24H20F2N6OS
Molecular Weight478.53 g/mol
Exact Mass478.14
IUPAC Name2-amino-7-fluoro-4-[(5R,8R)-16-fluoro-5-methyl-2-oxo-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
SMILESC[C@@H]1CN2C(=O)c3cc(F)c(-c4ccc(F)c5sc(N)c(C#N)c45)c4cnn(c34)CC[C@@H]2CN1
InChIInChI=1S/C24H20F2N6OS/c1-11-10-31-12(8-29-11)4-5-32-21-14(24(31)33)6-18(26)19(16(21)9-30-32)13-2-3-17(25)22-20(13)15(7-27)23(28)34-22/h2-3,6,9,11-12,29H,4-5,8,10,28H2,1H3/t11-,12-/m1/s1
InChIKeyPFJRUMXVBDKBJJ-VXGBXAGGSA-N
XLogP3.86
TPSA99.97 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.53
LogP ≤ 53.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 2-amino-7-fluoro-4-[(5R,8R)-16-fluoro-5-methyl-2-oxo-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 with MolForge

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Related Compounds

2-amino-7-fluoro-4-[(5R)-16-fluoro-5-methyl-2-oxo-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 170261239
2-amino-7-fluoro-4-(16-fluoro-2-oxo-3,6,11-triazatetracyclo[9.6.1.03,8.014,18]octadeca-1(17),12,14(18),15-tetraen-15-yl)-1-benzothiophene-3-carbonitrile
CID 170258884
2-amino-7-fluoro-4-[(8R)-16-fluoro-13-methyl-2-oxo-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 170259081
2-amino-7-fluoro-4-(16-fluoro-13-methyl-2-oxo-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 170259043
2-amino-4-[(8R)-13,16-difluoro-2-oxo-3,6,11-triazatetracyclo[9.6.1.03,8.014,18]octadeca-1(17),12,14(18),15-tetraen-15-yl]-7-fluoro-1-benzothiophene-3-carbonitrile
CID 170259167
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
2-amino-7-fluoro-4-(16-fluoro-2-oxo-6-prop-2-enoyl-3,6,11,12,13-pentazatetracyclo[9.6.1.03,8.014,18]octadeca-1(17),12,14(18),15-tetraen-15-yl)-1-benzothiophene-3-carbonitrile
CID 170258752
2-amino-7-fluoro-4-[(8S)-16-fluoro-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]-1-benzothiophene-3-carbonitrile
CID 170258276
2-amino-4-[(8R)-13,16-difluoro-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]-7-fluoro-1-benzothiophene-3-carbonitrile
CID 170260996
2-amino-4-[4-(2,5-dimethylpiperazin-1-yl)-8-fluoro-6-(trifluoromethyl)quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile
CID 170768851
2-amino-4-(7-chloro-9-fluoro-11-oxo-1,2,3,4,4a,5-hexahydropyrazino[2,1-c][1,4]benzoxazepin-8-yl)-7-fluoro-1-benzothiophene-3-carbonitrile
CID 170274385
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

Frequently Asked Questions

What is the IUPAC name of 2-amino-7-fluoro-4-[(5R,8R)-16-fluoro-5-methyl-2-oxo-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-[(5R,8R)-16-fluoro-5-methyl-2-oxo-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 170259116) is 2-amino-7-fluoro-4-[(5R,8R)-16-fluoro-5-methyl-2-oxo-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-[(5R,8R)-16-fluoro-5-methyl-2-oxo-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-[(5R,8R)-16-fluoro-5-methyl-2-oxo-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[C@@H]1CN2C(=O)c3cc(F)c(-c4ccc(F)c5sc(N)c(C#N)c45)c4cnn(c34)CC[C@@H]2CN1.
What is the InChIKey of 2-amino-7-fluoro-4-[(5R,8R)-16-fluoro-5-methyl-2-oxo-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 PFJRUMXVBDKBJJ-VXGBXAGGSA-N. The full InChI is InChI=1S/C24H20F2N6OS/c1-11-10-31-12(8-29-11)4-5-32-21-14(24(31)33)6-18(26)19(16(21)9-30-32)13-2-3-17(25)22-20(13)15(7-27)23(28)34-22/h2-3,6,9,11-12,29H,4-5,8,10,28H2,1H3/t11-,12-/m1/s1.
What are the key properties of 2-amino-7-fluoro-4-[(5R,8R)-16-fluoro-5-methyl-2-oxo-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-[(5R,8R)-16-fluoro-5-methyl-2-oxo-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 478.53 g/mol, XLogP of 3.86, 1 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-7-fluoro-4-[(5R,8R)-16-fluoro-5-methyl-2-oxo-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 170259116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).