tert-butyl 5-[4-[5-[(1,1-dioxothian-4-yl)sulfamoyl]thiophen-2-yl]-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,4-dihydro-2H-pyridine-1-carboxylate

C26H32N4O6S3 — CID 59406249

IUPACtert-butyl 5-[4-[5-[(1,1-dioxothian-4-yl)sulfamoyl]thiophen-2-yl]-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,4-dihydro-2H-pyridine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C=C(c2cc3c(-c4ccc(S(=O)(=O)NC5CCS(=O)(=O)CC5)s4)ccnc3[nH]2)CCC1
InChIInChI=1S/C26H32N4O6S3/c1-26(2,3)36-25(31)30-12-4-5-17(16-30)21-15-20-19(8-11-27-24(20)28-21)22-6-7-23(37-22)39(34,35)29-18-9-13-38(32,33)14-10-18/h6-8,11,15-16,18,29H,4-5,9-10,12-14H2,1-3H3,(H,27,28)
InChIKeyWUMDNNZGFOEJAL-UHFFFAOYSA-N
MW592.77 g/mol
LogP4.52
Rot. Bonds5

About tert-butyl 5-[4-[5-[(1,1-dioxothian-4-yl)sulfamoyl]thiophen-2-yl]-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,4-dihydro-2H-pyridine-1-carboxylate

tert-butyl 5-[4-[5-[(1,1-dioxothian-4-yl)sulfamoyl]thiophen-2-yl]-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,4-dihydro-2H-pyridine-1-carboxylate (PubChem CID 59406249) has the molecular formula C26H32N4O6S3 and a molecular weight of 592.77 g/mol. Its IUPAC name is tert-butyl 5-[4-[5-[(1,1-dioxothian-4-yl)sulfamoyl]thiophen-2-yl]-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,4-dihydro-2H-pyridine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 5-[4-[5-[(1,1-dioxothian-4-yl)sulfamoyl]thiophen-2-yl]-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,4-dihydro-2H-pyridine-1-carboxylate
PubChem CID59406249
Molecular FormulaC26H32N4O6S3
Molecular Weight592.77 g/mol
Exact Mass592.15
IUPAC Nametert-butyl 5-[4-[5-[(1,1-dioxothian-4-yl)sulfamoyl]thiophen-2-yl]-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,4-dihydro-2H-pyridine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C=C(c2cc3c(-c4ccc(S(=O)(=O)NC5CCS(=O)(=O)CC5)s4)ccnc3[nH]2)CCC1
InChIInChI=1S/C26H32N4O6S3/c1-26(2,3)36-25(31)30-12-4-5-17(16-30)21-15-20-19(8-11-27-24(20)28-21)22-6-7-23(37-22)39(34,35)29-18-9-13-38(32,33)14-10-18/h6-8,11,15-16,18,29H,4-5,9-10,12-14H2,1-3H3,(H,27,28)
InChIKeyWUMDNNZGFOEJAL-UHFFFAOYSA-N
XLogP4.52
TPSA138.53 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500592.77
LogP ≤ 54.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze tert-butyl 5-[4-[5-[(1,1-dioxothian-4-yl)sulfamoyl]thiophen-2-yl]-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,4-dihydro-2H-pyridine-1-carboxylate with MolForge

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Related Compounds

N-(oxan-4-yl)-5-[2-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]thiophene-2-sulfonamide;2,2,2-trifluoroacetic acid
CID 87461692
2-[4-[4-[(1,1-dioxothian-4-yl)sulfamoyl]phenyl]-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,3-dimethylbutanoic acid
CID 68632801
N-(1,1-dioxothian-4-yl)-2-(2-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidine-5-sulfonamide
CID 59406262
tert-butyl 4-[4-(2,3-difluorophenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,6-dihydro-2H-pyridine-1-carboxylate
CID 90411607
tert-butyl 4-[4-[5-fluoro-2-(trideuteriomethoxy)phenyl]-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,6-dihydro-2H-pyridine-1-carboxylate
CID 90420042
N-(1,1-dioxothiolan-3-yl)-2-[4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,6-dihydro-2H-pyridin-1-yl]acetamide
CID 118897389
tert-butyl 5-(6-amino-3-pyridinyl)-3,4-dihydro-2H-pyridine-1-carboxylate
CID 137425775
tert-butyl 5-(4-methoxycarbonylphenyl)-3,4-dihydro-2H-pyridine-1-carboxylate
CID 177118815
4-(2-cyclopropyl-1H-pyrrolo[2,3-b]pyridin-4-yl)-N-(1,1-dioxothian-4-yl)benzenesulfonamide;2,2,2-trifluoroacetic acid
CID 68634932
tert-butyl 3-[6-(3-fluoro-4-pyridinyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
CID 164572920
5-(2-methyl-4-pyridinyl)-N-(1-pyrazin-2-ylpiperidin-4-yl)thiophene-2-sulfonamide
CID 171910515
6-[2-(difluoromethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-N-(1,1-dioxothian-4-yl)pyridine-3-sulfonamide
CID 59406216

Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-[4-[5-[(1,1-dioxothian-4-yl)sulfamoyl]thiophen-2-yl]-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,4-dihydro-2H-pyridine-1-carboxylate?
The IUPAC name of tert-butyl 5-[4-[5-[(1,1-dioxothian-4-yl)sulfamoyl]thiophen-2-yl]-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,4-dihydro-2H-pyridine-1-carboxylate (CID 59406249) is tert-butyl 5-[4-[5-[(1,1-dioxothian-4-yl)sulfamoyl]thiophen-2-yl]-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,4-dihydro-2H-pyridine-1-carboxylate.
What is the SMILES notation for tert-butyl 5-[4-[5-[(1,1-dioxothian-4-yl)sulfamoyl]thiophen-2-yl]-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,4-dihydro-2H-pyridine-1-carboxylate?
The canonical SMILES for tert-butyl 5-[4-[5-[(1,1-dioxothian-4-yl)sulfamoyl]thiophen-2-yl]-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,4-dihydro-2H-pyridine-1-carboxylate is CC(C)(C)OC(=O)N1C=C(c2cc3c(-c4ccc(S(=O)(=O)NC5CCS(=O)(=O)CC5)s4)ccnc3[nH]2)CCC1.
What is the InChIKey of tert-butyl 5-[4-[5-[(1,1-dioxothian-4-yl)sulfamoyl]thiophen-2-yl]-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,4-dihydro-2H-pyridine-1-carboxylate?
The InChIKey is WUMDNNZGFOEJAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N4O6S3/c1-26(2,3)36-25(31)30-12-4-5-17(16-30)21-15-20-19(8-11-27-24(20)28-21)22-6-7-23(37-22)39(34,35)29-18-9-13-38(32,33)14-10-18/h6-8,11,15-16,18,29H,4-5,9-10,12-14H2,1-3H3,(H,27,28).
What are the key properties of tert-butyl 5-[4-[5-[(1,1-dioxothian-4-yl)sulfamoyl]thiophen-2-yl]-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,4-dihydro-2H-pyridine-1-carboxylate?
tert-butyl 5-[4-[5-[(1,1-dioxothian-4-yl)sulfamoyl]thiophen-2-yl]-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,4-dihydro-2H-pyridine-1-carboxylate has a molecular weight of 592.77 g/mol, XLogP of 4.52, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-[4-[5-[(1,1-dioxothian-4-yl)sulfamoyl]thiophen-2-yl]-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,4-dihydro-2H-pyridine-1-carboxylate is sourced from PubChem (CID 59406249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).