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

C24H18F3N5OS — CID 170259167

IUPAC2-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
SMILESN#Cc1c(N)sc2c(F)ccc(-c3c(F)cc4c5c3c(F)cn5CC[C@@H]3CNCCN3C4=O)c12
InChIInChI=1S/C24H18F3N5OS/c25-15-2-1-12(18-14(8-28)23(29)34-22(15)18)19-16(26)7-13-21-20(19)17(27)10-31(21)5-3-11-9-30-4-6-32(11)24(13)33/h1-2,7,10-11,30H,3-6,9,29H2/t11-/m1/s1
InChIKeyQISQEPSECVYYKC-LLVKDONJSA-N
MW481.50 g/mol
LogP4.21
Rot. Bonds1

About 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

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 (PubChem CID 170259167) has the molecular formula C24H18F3N5OS and a molecular weight of 481.50 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-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
PubChem CID170259167
Molecular FormulaC24H18F3N5OS
Molecular Weight481.50 g/mol
Exact Mass481.12
IUPAC Name2-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
SMILESN#Cc1c(N)sc2c(F)ccc(-c3c(F)cc4c5c3c(F)cn5CC[C@@H]3CNCCN3C4=O)c12
InChIInChI=1S/C24H18F3N5OS/c25-15-2-1-12(18-14(8-28)23(29)34-22(15)18)19-16(26)7-13-21-20(19)17(27)10-31(21)5-3-11-9-30-4-6-32(11)24(13)33/h1-2,7,10-11,30H,3-6,9,29H2/t11-/m1/s1
InChIKeyQISQEPSECVYYKC-LLVKDONJSA-N
XLogP4.21
TPSA87.08 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.50
LogP ≤ 54.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 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 with MolForge

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Related Compounds

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-(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-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-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-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-[(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
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-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
[4-[(13aS)-7-butoxy-10-chloro-8-fluoro-6-oxo-2,3,4,12,13,13a-hexahydro-1H-pyrazino[2,1-d][1,5]benzoxazocin-9-yl]-3-cyano-7-fluoro-1-benzothiophen-2-yl]-methylidyneazanium
CID 177352239
2-amino-4-[6-chloro-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-4-(2-methylpiperazin-1-yl)quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile
CID 178152783

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is N#Cc1c(N)sc2c(F)ccc(-c3c(F)cc4c5c3c(F)cn5CC[C@@H]3CNCCN3C4=O)c12.
What is the InChIKey of 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?
The InChIKey is QISQEPSECVYYKC-LLVKDONJSA-N. The full InChI is InChI=1S/C24H18F3N5OS/c25-15-2-1-12(18-14(8-28)23(29)34-22(15)18)19-16(26)7-13-21-20(19)17(27)10-31(21)5-3-11-9-30-4-6-32(11)24(13)33/h1-2,7,10-11,30H,3-6,9,29H2/t11-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 481.50 g/mol, XLogP of 4.21, 1 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 170259167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).