[2-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-oxoethyl] 2-[2-(cyclopropylamino)-2-oxoethyl]sulfanylbenzoate

C28H26N2O4S — CID 24669642

IUPAC[2-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-oxoethyl] 2-[2-(cyclopropylamino)-2-oxoethyl]sulfanylbenzoate
SMILESO=C(CSc1ccccc1C(=O)OCC(=O)N1c2ccccc2CCc2ccccc21)NC1CC1
InChIInChI=1S/C28H26N2O4S/c31-26(29-21-15-16-21)18-35-25-12-6-3-9-22(25)28(33)34-17-27(32)30-23-10-4-1-7-19(23)13-14-20-8-2-5-11-24(20)30/h1-12,21H,13-18H2,(H,29,31)
InChIKeyNJQGGVRTYPYHSD-UHFFFAOYSA-N
MW486.59 g/mol
LogP4.68
Rot. Bonds7

About [2-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-oxoethyl] 2-[2-(cyclopropylamino)-2-oxoethyl]sulfanylbenzoate

[2-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-oxoethyl] 2-[2-(cyclopropylamino)-2-oxoethyl]sulfanylbenzoate (PubChem CID 24669642) has the molecular formula C28H26N2O4S and a molecular weight of 486.59 g/mol. Its IUPAC name is [2-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-oxoethyl] 2-[2-(cyclopropylamino)-2-oxoethyl]sulfanylbenzoate.

Molecular Properties

Compound Name[2-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-oxoethyl] 2-[2-(cyclopropylamino)-2-oxoethyl]sulfanylbenzoate
PubChem CID24669642
Molecular FormulaC28H26N2O4S
Molecular Weight486.59 g/mol
Exact Mass486.16
IUPAC Name[2-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-oxoethyl] 2-[2-(cyclopropylamino)-2-oxoethyl]sulfanylbenzoate
SMILESO=C(CSc1ccccc1C(=O)OCC(=O)N1c2ccccc2CCc2ccccc21)NC1CC1
InChIInChI=1S/C28H26N2O4S/c31-26(29-21-15-16-21)18-35-25-12-6-3-9-22(25)28(33)34-17-27(32)30-23-10-4-1-7-19(23)13-14-20-8-2-5-11-24(20)30/h1-12,21H,13-18H2,(H,29,31)
InChIKeyNJQGGVRTYPYHSD-UHFFFAOYSA-N
XLogP4.68
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.59
LogP ≤ 54.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [2-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-oxoethyl] 2-[2-(cyclopropylamino)-2-oxoethyl]sulfanylbenzoate with MolForge

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Related Compounds

[2-(cyclopropylamino)-2-oxoethyl] 2-ethylsulfanylbenzoate
CID 8658293
2-O-[2-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-oxoethyl] 1-O-methyl benzene-1,2-dicarboxylate
CID 56504853
[2-(cyclopropylamino)-2-oxoethyl] 2-[2-(2-methoxyethylamino)-2-oxoethyl]sulfanylbenzoate
CID 29174702
[2-(2,3-dihydroindol-1-yl)-2-oxoethyl] 2-(2-amino-2-oxoethyl)sulfanylbenzoate
CID 27065887
[2-(cyclopentylamino)-2-oxoethyl] 2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylbenzoate
CID 7209185
[2-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-oxoethyl] 2-(2-hydroxyethylamino)benzoate
CID 24653005
[2-oxo-2-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)ethyl] 2-[2-(cyclooctylamino)-2-oxoethyl]sulfanylbenzoate
CID 4308523
[2-[(4-methylcyclohexyl)amino]-2-oxoethyl] 2-methylsulfanylbenzoate
CID 16543862
[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 2-[2-oxo-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]ethyl]sulfanylbenzoate
CID 41114901
[2-(2-methyl-5-nitroanilino)-2-oxoethyl] 2-[2-(cyclopropylamino)-2-oxoethyl]sulfanylbenzoate
CID 33049660
2-[bis[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]amino]-N-cyclopropylacetamide
CID 78862673
2-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-N-(4-ethylcyclohexyl)benzamide
CID 112816567

Frequently Asked Questions

What is the IUPAC name of [2-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-oxoethyl] 2-[2-(cyclopropylamino)-2-oxoethyl]sulfanylbenzoate?
The IUPAC name of [2-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-oxoethyl] 2-[2-(cyclopropylamino)-2-oxoethyl]sulfanylbenzoate (CID 24669642) is [2-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-oxoethyl] 2-[2-(cyclopropylamino)-2-oxoethyl]sulfanylbenzoate.
What is the SMILES notation for [2-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-oxoethyl] 2-[2-(cyclopropylamino)-2-oxoethyl]sulfanylbenzoate?
The canonical SMILES for [2-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-oxoethyl] 2-[2-(cyclopropylamino)-2-oxoethyl]sulfanylbenzoate is O=C(CSc1ccccc1C(=O)OCC(=O)N1c2ccccc2CCc2ccccc21)NC1CC1.
What is the InChIKey of [2-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-oxoethyl] 2-[2-(cyclopropylamino)-2-oxoethyl]sulfanylbenzoate?
The InChIKey is NJQGGVRTYPYHSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26N2O4S/c31-26(29-21-15-16-21)18-35-25-12-6-3-9-22(25)28(33)34-17-27(32)30-23-10-4-1-7-19(23)13-14-20-8-2-5-11-24(20)30/h1-12,21H,13-18H2,(H,29,31).
What are the key properties of [2-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-oxoethyl] 2-[2-(cyclopropylamino)-2-oxoethyl]sulfanylbenzoate?
[2-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-oxoethyl] 2-[2-(cyclopropylamino)-2-oxoethyl]sulfanylbenzoate has a molecular weight of 486.59 g/mol, XLogP of 4.68, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-oxoethyl] 2-[2-(cyclopropylamino)-2-oxoethyl]sulfanylbenzoate is sourced from PubChem (CID 24669642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).