[2-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-oxoethyl] 3-pyrrolidin-1-ylsulfonylthiophene-2-carboxylate

C25H24N2O5S2 — CID 46542910

IUPAC[2-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-oxoethyl] 3-pyrrolidin-1-ylsulfonylthiophene-2-carboxylate
SMILESO=C(OCC(=O)N1c2ccccc2CCc2ccccc21)c1sccc1S(=O)(=O)N1CCCC1
InChIInChI=1S/C25H24N2O5S2/c28-23(27-20-9-3-1-7-18(20)11-12-19-8-2-4-10-21(19)27)17-32-25(29)24-22(13-16-33-24)34(30,31)26-14-5-6-15-26/h1-4,7-10,13,16H,5-6,11-12,14-15,17H2
InChIKeyAKSPUHXEXQIGCQ-UHFFFAOYSA-N
MW496.61 g/mol
LogP4.15
Rot. Bonds5

About [2-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-oxoethyl] 3-pyrrolidin-1-ylsulfonylthiophene-2-carboxylate

[2-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-oxoethyl] 3-pyrrolidin-1-ylsulfonylthiophene-2-carboxylate (PubChem CID 46542910) has the molecular formula C25H24N2O5S2 and a molecular weight of 496.61 g/mol. Its IUPAC name is [2-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-oxoethyl] 3-pyrrolidin-1-ylsulfonylthiophene-2-carboxylate.

Molecular Properties

Compound Name[2-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-oxoethyl] 3-pyrrolidin-1-ylsulfonylthiophene-2-carboxylate
PubChem CID46542910
Molecular FormulaC25H24N2O5S2
Molecular Weight496.61 g/mol
Exact Mass496.11
IUPAC Name[2-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-oxoethyl] 3-pyrrolidin-1-ylsulfonylthiophene-2-carboxylate
SMILESO=C(OCC(=O)N1c2ccccc2CCc2ccccc21)c1sccc1S(=O)(=O)N1CCCC1
InChIInChI=1S/C25H24N2O5S2/c28-23(27-20-9-3-1-7-18(20)11-12-19-8-2-4-10-21(19)27)17-32-25(29)24-22(13-16-33-24)34(30,31)26-14-5-6-15-26/h1-4,7-10,13,16H,5-6,11-12,14-15,17H2
InChIKeyAKSPUHXEXQIGCQ-UHFFFAOYSA-N
XLogP4.15
TPSA83.99 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.61
LogP ≤ 54.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

(2-amino-2-oxoethyl) 3-pyrrolidin-1-ylsulfonylthiophene-2-carboxylate
CID 33079593
[2-[methyl(1,2,3,4-tetrahydronaphthalen-1-yl)amino]-2-oxoethyl] 3-pyrrolidin-1-ylsulfonylthiophene-2-carboxylate
CID 55529921
[2-oxo-2-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl] 3-pyrrolidin-1-ylsulfonylthiophene-2-carboxylate
CID 46517179
[2-[methyl(thiophen-2-ylmethyl)amino]-2-oxoethyl] 3-pyrrolidin-1-ylsulfonylthiophene-2-carboxylate
CID 46545459
[2-[(4-ethylphenyl)methyl-methylamino]-2-oxoethyl] 3-pyrrolidin-1-ylsulfonylthiophene-2-carboxylate
CID 55529218
[2-(3-methylbutylamino)-2-oxoethyl] 3-pyrrolidin-1-ylsulfonylthiophene-2-carboxylate
CID 33080715
[2-[[2-(tert-butylamino)-2-oxoethyl]-methylamino]-2-oxoethyl] 3-pyrrolidin-1-ylsulfonylthiophene-2-carboxylate
CID 55529294
[2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl] 3-pyrrolidin-1-ylsulfonylthiophene-2-carboxylate
CID 46517176
(2-oxo-1-phenyl-2-piperidin-1-ylethyl) 3-pyrrolidin-1-ylsulfonylthiophene-2-carboxylate
CID 42938513
[2-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)-2-oxoethyl] 3-pyrrolidin-1-ylsulfonylthiophene-2-carboxylate
CID 33129683
[3-(trifluoromethyl)phenyl]methyl 3-pyrrolidin-1-ylsulfonylthiophene-2-carboxylate
CID 46517261
[2-(3-fluoro-4-methylanilino)-2-oxoethyl] 3-pyrrolidin-1-ylsulfonylthiophene-2-carboxylate
CID 46517284

Frequently Asked Questions

What is the IUPAC name of [2-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-oxoethyl] 3-pyrrolidin-1-ylsulfonylthiophene-2-carboxylate?
The IUPAC name of [2-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-oxoethyl] 3-pyrrolidin-1-ylsulfonylthiophene-2-carboxylate (CID 46542910) is [2-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-oxoethyl] 3-pyrrolidin-1-ylsulfonylthiophene-2-carboxylate.
What is the SMILES notation for [2-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-oxoethyl] 3-pyrrolidin-1-ylsulfonylthiophene-2-carboxylate?
The canonical SMILES for [2-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-oxoethyl] 3-pyrrolidin-1-ylsulfonylthiophene-2-carboxylate is O=C(OCC(=O)N1c2ccccc2CCc2ccccc21)c1sccc1S(=O)(=O)N1CCCC1.
What is the InChIKey of [2-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-oxoethyl] 3-pyrrolidin-1-ylsulfonylthiophene-2-carboxylate?
The InChIKey is AKSPUHXEXQIGCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N2O5S2/c28-23(27-20-9-3-1-7-18(20)11-12-19-8-2-4-10-21(19)27)17-32-25(29)24-22(13-16-33-24)34(30,31)26-14-5-6-15-26/h1-4,7-10,13,16H,5-6,11-12,14-15,17H2.
What are the key properties of [2-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-oxoethyl] 3-pyrrolidin-1-ylsulfonylthiophene-2-carboxylate?
[2-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-oxoethyl] 3-pyrrolidin-1-ylsulfonylthiophene-2-carboxylate has a molecular weight of 496.61 g/mol, XLogP of 4.15, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-oxoethyl] 3-pyrrolidin-1-ylsulfonylthiophene-2-carboxylate is sourced from PubChem (CID 46542910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).