2-[(1S,3S,3aR,6aS)-5'-fluoro-1-[(4-hydroxyphenyl)methyl]-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-5-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile

C29H23FN4O4S — CID 98188915

IUPAC2-[(1S,3S,3aR,6aS)-5'-fluoro-1-[(4-hydroxyphenyl)methyl]-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-5-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile
SMILESN#Cc1c(N2C(=O)[C@@H]3[C@H](Cc4ccc(O)cc4)N[C@@]4(C(=O)Nc5ccc(F)cc54)[C@@H]3C2=O)sc2c1CCCC2
InChIInChI=1S/C29H23FN4O4S/c30-15-7-10-20-19(12-15)29(28(38)32-20)24-23(21(33-29)11-14-5-8-16(35)9-6-14)25(36)34(26(24)37)27-18(13-31)17-3-1-2-4-22(17)39-27/h5-10,12,21,23-24,33,35H,1-4,11H2,(H,32,38)/t21-,23+,24-,29+/m0/s1
InChIKeyODUJPUUVMPRVDH-PTCCMZDBSA-N
MW542.59 g/mol
LogP3.51
Rot. Bonds3

About 2-[(1S,3S,3aR,6aS)-5'-fluoro-1-[(4-hydroxyphenyl)methyl]-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-5-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile

2-[(1S,3S,3aR,6aS)-5'-fluoro-1-[(4-hydroxyphenyl)methyl]-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-5-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile (PubChem CID 98188915) has the molecular formula C29H23FN4O4S and a molecular weight of 542.59 g/mol. Its IUPAC name is 2-[(1S,3S,3aR,6aS)-5'-fluoro-1-[(4-hydroxyphenyl)methyl]-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-5-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile.

Molecular Properties

Compound Name2-[(1S,3S,3aR,6aS)-5'-fluoro-1-[(4-hydroxyphenyl)methyl]-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-5-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile
PubChem CID98188915
Molecular FormulaC29H23FN4O4S
Molecular Weight542.59 g/mol
Exact Mass542.14
IUPAC Name2-[(1S,3S,3aR,6aS)-5'-fluoro-1-[(4-hydroxyphenyl)methyl]-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-5-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile
SMILESN#Cc1c(N2C(=O)[C@@H]3[C@H](Cc4ccc(O)cc4)N[C@@]4(C(=O)Nc5ccc(F)cc54)[C@@H]3C2=O)sc2c1CCCC2
InChIInChI=1S/C29H23FN4O4S/c30-15-7-10-20-19(12-15)29(28(38)32-20)24-23(21(33-29)11-14-5-8-16(35)9-6-14)25(36)34(26(24)37)27-18(13-31)17-3-1-2-4-22(17)39-27/h5-10,12,21,23-24,33,35H,1-4,11H2,(H,32,38)/t21-,23+,24-,29+/m0/s1
InChIKeyODUJPUUVMPRVDH-PTCCMZDBSA-N
XLogP3.51
TPSA122.53 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500542.59
LogP ≤ 53.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 2-[(1S,3S,3aR,6aS)-5'-fluoro-1-[(4-hydroxyphenyl)methyl]-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-5-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[(1S,3S,3aR,6aS)-5'-fluoro-1-[(4-hydroxyphenyl)methyl]-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-5-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile?
The IUPAC name of 2-[(1S,3S,3aR,6aS)-5'-fluoro-1-[(4-hydroxyphenyl)methyl]-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-5-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile (CID 98188915) is 2-[(1S,3S,3aR,6aS)-5'-fluoro-1-[(4-hydroxyphenyl)methyl]-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-5-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile.
What is the SMILES notation for 2-[(1S,3S,3aR,6aS)-5'-fluoro-1-[(4-hydroxyphenyl)methyl]-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-5-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile?
The canonical SMILES for 2-[(1S,3S,3aR,6aS)-5'-fluoro-1-[(4-hydroxyphenyl)methyl]-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-5-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile is N#Cc1c(N2C(=O)[C@@H]3[C@H](Cc4ccc(O)cc4)N[C@@]4(C(=O)Nc5ccc(F)cc54)[C@@H]3C2=O)sc2c1CCCC2.
What is the InChIKey of 2-[(1S,3S,3aR,6aS)-5'-fluoro-1-[(4-hydroxyphenyl)methyl]-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-5-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile?
The InChIKey is ODUJPUUVMPRVDH-PTCCMZDBSA-N. The full InChI is InChI=1S/C29H23FN4O4S/c30-15-7-10-20-19(12-15)29(28(38)32-20)24-23(21(33-29)11-14-5-8-16(35)9-6-14)25(36)34(26(24)37)27-18(13-31)17-3-1-2-4-22(17)39-27/h5-10,12,21,23-24,33,35H,1-4,11H2,(H,32,38)/t21-,23+,24-,29+/m0/s1.
What are the key properties of 2-[(1S,3S,3aR,6aS)-5'-fluoro-1-[(4-hydroxyphenyl)methyl]-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-5-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile?
2-[(1S,3S,3aR,6aS)-5'-fluoro-1-[(4-hydroxyphenyl)methyl]-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-5-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile has a molecular weight of 542.59 g/mol, XLogP of 3.51, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S,3S,3aR,6aS)-5'-fluoro-1-[(4-hydroxyphenyl)methyl]-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-5-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile is sourced from PubChem (CID 98188915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).