N-(2-benzylsulfanyl-2-methylpropyl)-5-fluoro-7-(thiophen-2-ylsulfonylamino)-2,3-dihydro-1H-indole-2-carboxamide

C24H26FN3O3S3 — CID 70966266

IUPACN-(2-benzylsulfanyl-2-methylpropyl)-5-fluoro-7-(thiophen-2-ylsulfonylamino)-2,3-dihydro-1H-indole-2-carboxamide
SMILESCC(C)(CNC(=O)C1Cc2cc(F)cc(NS(=O)(=O)c3cccs3)c2N1)SCc1ccccc1
InChIInChI=1S/C24H26FN3O3S3/c1-24(2,33-14-16-7-4-3-5-8-16)15-26-23(29)20-12-17-11-18(25)13-19(22(17)27-20)28-34(30,31)21-9-6-10-32-21/h3-11,13,20,27-28H,12,14-15H2,1-2H3,(H,26,29)
InChIKeyGCYFUDQSGYFAPI-UHFFFAOYSA-N
MW519.69 g/mol
LogP4.85
Rot. Bonds9

About N-(2-benzylsulfanyl-2-methylpropyl)-5-fluoro-7-(thiophen-2-ylsulfonylamino)-2,3-dihydro-1H-indole-2-carboxamide

N-(2-benzylsulfanyl-2-methylpropyl)-5-fluoro-7-(thiophen-2-ylsulfonylamino)-2,3-dihydro-1H-indole-2-carboxamide (PubChem CID 70966266) has the molecular formula C24H26FN3O3S3 and a molecular weight of 519.69 g/mol. Its IUPAC name is N-(2-benzylsulfanyl-2-methylpropyl)-5-fluoro-7-(thiophen-2-ylsulfonylamino)-2,3-dihydro-1H-indole-2-carboxamide.

Molecular Properties

Compound NameN-(2-benzylsulfanyl-2-methylpropyl)-5-fluoro-7-(thiophen-2-ylsulfonylamino)-2,3-dihydro-1H-indole-2-carboxamide
PubChem CID70966266
Molecular FormulaC24H26FN3O3S3
Molecular Weight519.69 g/mol
Exact Mass519.11
IUPAC NameN-(2-benzylsulfanyl-2-methylpropyl)-5-fluoro-7-(thiophen-2-ylsulfonylamino)-2,3-dihydro-1H-indole-2-carboxamide
SMILESCC(C)(CNC(=O)C1Cc2cc(F)cc(NS(=O)(=O)c3cccs3)c2N1)SCc1ccccc1
InChIInChI=1S/C24H26FN3O3S3/c1-24(2,33-14-16-7-4-3-5-8-16)15-26-23(29)20-12-17-11-18(25)13-19(22(17)27-20)28-34(30,31)21-9-6-10-32-21/h3-11,13,20,27-28H,12,14-15H2,1-2H3,(H,26,29)
InChIKeyGCYFUDQSGYFAPI-UHFFFAOYSA-N
XLogP4.85
TPSA87.30 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.69
LogP ≤ 54.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(2-benzylsulfanyl-2-methylpropyl)-5-fluoro-7-(thiophen-2-ylsulfonylamino)-2,3-dihydro-1H-indole-2-carboxamide?
The IUPAC name of N-(2-benzylsulfanyl-2-methylpropyl)-5-fluoro-7-(thiophen-2-ylsulfonylamino)-2,3-dihydro-1H-indole-2-carboxamide (CID 70966266) is N-(2-benzylsulfanyl-2-methylpropyl)-5-fluoro-7-(thiophen-2-ylsulfonylamino)-2,3-dihydro-1H-indole-2-carboxamide.
What is the SMILES notation for N-(2-benzylsulfanyl-2-methylpropyl)-5-fluoro-7-(thiophen-2-ylsulfonylamino)-2,3-dihydro-1H-indole-2-carboxamide?
The canonical SMILES for N-(2-benzylsulfanyl-2-methylpropyl)-5-fluoro-7-(thiophen-2-ylsulfonylamino)-2,3-dihydro-1H-indole-2-carboxamide is CC(C)(CNC(=O)C1Cc2cc(F)cc(NS(=O)(=O)c3cccs3)c2N1)SCc1ccccc1.
What is the InChIKey of N-(2-benzylsulfanyl-2-methylpropyl)-5-fluoro-7-(thiophen-2-ylsulfonylamino)-2,3-dihydro-1H-indole-2-carboxamide?
The InChIKey is GCYFUDQSGYFAPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26FN3O3S3/c1-24(2,33-14-16-7-4-3-5-8-16)15-26-23(29)20-12-17-11-18(25)13-19(22(17)27-20)28-34(30,31)21-9-6-10-32-21/h3-11,13,20,27-28H,12,14-15H2,1-2H3,(H,26,29).
What are the key properties of N-(2-benzylsulfanyl-2-methylpropyl)-5-fluoro-7-(thiophen-2-ylsulfonylamino)-2,3-dihydro-1H-indole-2-carboxamide?
N-(2-benzylsulfanyl-2-methylpropyl)-5-fluoro-7-(thiophen-2-ylsulfonylamino)-2,3-dihydro-1H-indole-2-carboxamide has a molecular weight of 519.69 g/mol, XLogP of 4.85, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-benzylsulfanyl-2-methylpropyl)-5-fluoro-7-(thiophen-2-ylsulfonylamino)-2,3-dihydro-1H-indole-2-carboxamide is sourced from PubChem (CID 70966266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).