methyl 3-[[7-oxo-4-(3-thiophen-2-ylprop-2-enoyl)-1,4-diazepan-1-yl]methyl]benzoate

C21H22N2O4S — CID 74494450

IUPACmethyl 3-[[7-oxo-4-(3-thiophen-2-ylprop-2-enoyl)-1,4-diazepan-1-yl]methyl]benzoate
SMILESCOC(=O)c1cccc(CN2CCN(C(=O)C=Cc3cccs3)CCC2=O)c1
InChIInChI=1S/C21H22N2O4S/c1-27-21(26)17-5-2-4-16(14-17)15-23-12-11-22(10-9-20(23)25)19(24)8-7-18-6-3-13-28-18/h2-8,13-14H,9-12,15H2,1H3
InChIKeyOLUBMCLFUWYHCC-UHFFFAOYSA-N
MW398.48 g/mol
LogP2.81
Rot. Bonds5

About methyl 3-[[7-oxo-4-(3-thiophen-2-ylprop-2-enoyl)-1,4-diazepan-1-yl]methyl]benzoate

methyl 3-[[7-oxo-4-(3-thiophen-2-ylprop-2-enoyl)-1,4-diazepan-1-yl]methyl]benzoate (PubChem CID 74494450) has the molecular formula C21H22N2O4S and a molecular weight of 398.48 g/mol. Its IUPAC name is methyl 3-[[7-oxo-4-(3-thiophen-2-ylprop-2-enoyl)-1,4-diazepan-1-yl]methyl]benzoate.

Molecular Properties

Compound Namemethyl 3-[[7-oxo-4-(3-thiophen-2-ylprop-2-enoyl)-1,4-diazepan-1-yl]methyl]benzoate
PubChem CID74494450
Molecular FormulaC21H22N2O4S
Molecular Weight398.48 g/mol
Exact Mass398.13
IUPAC Namemethyl 3-[[7-oxo-4-(3-thiophen-2-ylprop-2-enoyl)-1,4-diazepan-1-yl]methyl]benzoate
SMILESCOC(=O)c1cccc(CN2CCN(C(=O)C=Cc3cccs3)CCC2=O)c1
InChIInChI=1S/C21H22N2O4S/c1-27-21(26)17-5-2-4-16(14-17)15-23-12-11-22(10-9-20(23)25)19(24)8-7-18-6-3-13-28-18/h2-8,13-14H,9-12,15H2,1H3
InChIKeyOLUBMCLFUWYHCC-UHFFFAOYSA-N
XLogP2.81
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.48
LogP ≤ 52.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze methyl 3-[[7-oxo-4-(3-thiophen-2-ylprop-2-enoyl)-1,4-diazepan-1-yl]methyl]benzoate with MolForge

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Related Compounds

1-[3-(2,4-difluorophenyl)prop-2-enoyl]-4-[(3-methoxyphenyl)methyl]-1,4-diazepan-5-one
CID 74501370
methyl 3-[[4-(2-methylsulfanylbenzoyl)-7-oxo-1,4-diazepan-1-yl]methyl]benzoate
CID 26351026
1-[(E)-3-(3-chlorophenyl)prop-2-enoyl]-4-[(3-methoxyphenyl)methyl]-1,4-diazepan-5-one
CID 42275769
1-(4-cyclopropylidenepiperidin-1-yl)-3-thiophen-2-ylprop-2-en-1-one
CID 171137202
3-thiophen-2-yl-1-[4-(3-thiophen-2-ylprop-2-enoyl)-1,4-diazepan-1-yl]prop-2-en-1-one
CID 1000917
ethyl 4-[(Z)-3-thiophen-2-ylprop-2-enoyl]piperazine-1-carboxylate
CID 92919452
methyl 3-[(E)-2-thiophen-2-ylethenyl]benzoate
CID 155479747
1-[2-oxo-2-[4-[(E)-3-thiophen-2-ylprop-2-enoyl]piperazin-1-yl]ethyl]pyrrolidine-2,5-dione
CID 55715180
4-[(3-fluorophenyl)methyl]-1-(thiophene-2-carbonyl)-1,4-diazepan-5-one
CID 26342463
1-[3-(3,4-dimethoxyphenyl)prop-2-enoyl]-4-(naphthalen-2-ylmethyl)-1,4-diazepan-5-one
CID 171134729
methyl 4-[[7-oxo-4-(3-phenylpropanoyl)-1,4-diazepan-1-yl]methyl]benzoate
CID 42481434
(E)-3-thiophen-2-yl-1-[4-(thiophen-2-ylmethyl)piperazin-1-yl]prop-2-en-1-one
CID 78801518

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[7-oxo-4-(3-thiophen-2-ylprop-2-enoyl)-1,4-diazepan-1-yl]methyl]benzoate?
The IUPAC name of methyl 3-[[7-oxo-4-(3-thiophen-2-ylprop-2-enoyl)-1,4-diazepan-1-yl]methyl]benzoate (CID 74494450) is methyl 3-[[7-oxo-4-(3-thiophen-2-ylprop-2-enoyl)-1,4-diazepan-1-yl]methyl]benzoate.
What is the SMILES notation for methyl 3-[[7-oxo-4-(3-thiophen-2-ylprop-2-enoyl)-1,4-diazepan-1-yl]methyl]benzoate?
The canonical SMILES for methyl 3-[[7-oxo-4-(3-thiophen-2-ylprop-2-enoyl)-1,4-diazepan-1-yl]methyl]benzoate is COC(=O)c1cccc(CN2CCN(C(=O)C=Cc3cccs3)CCC2=O)c1.
What is the InChIKey of methyl 3-[[7-oxo-4-(3-thiophen-2-ylprop-2-enoyl)-1,4-diazepan-1-yl]methyl]benzoate?
The InChIKey is OLUBMCLFUWYHCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O4S/c1-27-21(26)17-5-2-4-16(14-17)15-23-12-11-22(10-9-20(23)25)19(24)8-7-18-6-3-13-28-18/h2-8,13-14H,9-12,15H2,1H3.
What are the key properties of methyl 3-[[7-oxo-4-(3-thiophen-2-ylprop-2-enoyl)-1,4-diazepan-1-yl]methyl]benzoate?
methyl 3-[[7-oxo-4-(3-thiophen-2-ylprop-2-enoyl)-1,4-diazepan-1-yl]methyl]benzoate has a molecular weight of 398.48 g/mol, XLogP of 2.81, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[7-oxo-4-(3-thiophen-2-ylprop-2-enoyl)-1,4-diazepan-1-yl]methyl]benzoate is sourced from PubChem (CID 74494450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).