(E)-1-[6-(ethoxymethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-8-yl]-3-thiophen-2-ylprop-2-en-1-one

C17H21N3O2S — CID 131649055

IUPAC(E)-1-[6-(ethoxymethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-8-yl]-3-thiophen-2-ylprop-2-en-1-one
SMILESCCOCC1CN(C(=O)/C=C/c2cccs2)Cc2cncn2C1
InChIInChI=1S/C17H21N3O2S/c1-2-22-12-14-9-19(11-15-8-18-13-20(15)10-14)17(21)6-5-16-4-3-7-23-16/h3-8,13-14H,2,9-12H2,1H3/b6-5+
InChIKeyZLNBWWLBGNJIFK-AATRIKPKSA-N
MW331.44 g/mol
LogP2.65
Rot. Bonds5

About (E)-1-[6-(ethoxymethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-8-yl]-3-thiophen-2-ylprop-2-en-1-one

(E)-1-[6-(ethoxymethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-8-yl]-3-thiophen-2-ylprop-2-en-1-one (PubChem CID 131649055) has the molecular formula C17H21N3O2S and a molecular weight of 331.44 g/mol. Its IUPAC name is (E)-1-[6-(ethoxymethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-8-yl]-3-thiophen-2-ylprop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-[6-(ethoxymethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-8-yl]-3-thiophen-2-ylprop-2-en-1-one
PubChem CID131649055
Molecular FormulaC17H21N3O2S
Molecular Weight331.44 g/mol
Exact Mass331.14
IUPAC Name(E)-1-[6-(ethoxymethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-8-yl]-3-thiophen-2-ylprop-2-en-1-one
SMILESCCOCC1CN(C(=O)/C=C/c2cccs2)Cc2cncn2C1
InChIInChI=1S/C17H21N3O2S/c1-2-22-12-14-9-19(11-15-8-18-13-20(15)10-14)17(21)6-5-16-4-3-7-23-16/h3-8,13-14H,2,9-12H2,1H3/b6-5+
InChIKeyZLNBWWLBGNJIFK-AATRIKPKSA-N
XLogP2.65
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.44
LogP ≤ 52.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (E)-1-[6-(ethoxymethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-8-yl]-3-thiophen-2-ylprop-2-en-1-one with MolForge

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Related Compounds

(E)-1-[(6R)-6-(methoxymethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-8-yl]-3-thiophen-2-ylprop-2-en-1-one
CID 97474926
(E)-1-[4-(ethoxymethyl)-1-methyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-3-thiophen-2-ylprop-2-en-1-one
CID 131651542
(E)-1-[(4R)-4-(ethoxymethyl)-1-ethyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-3-thiophen-2-ylprop-2-en-1-one
CID 97368115
1-[6-(2-methylpropoxymethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-8-yl]-2-thiophen-2-ylethanone
CID 133139829
1-[6-(methoxymethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-8-yl]-2-thiophen-2-ylethanone
CID 131645342
[(6R)-6-(ethoxymethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-8-yl]-(1-methylindazol-3-yl)methanone
CID 97475300
[6-(ethoxymethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-8-yl]-(3-methyl-1,2-oxazol-5-yl)methanone
CID 131650841
(E)-1-[7-(ethoxymethyl)-1-methyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-3-thiophen-2-ylprop-2-en-1-one
CID 131645775
ethyl 4-[(Z)-3-thiophen-2-ylprop-2-enoyl]piperazine-1-carboxylate
CID 92919452
1-[6-(pyridin-2-ylmethoxymethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-8-yl]ethanone
CID 131663263
(E)-1-[(3R)-3-aminopyrrolidin-1-yl]-3-thiophen-2-ylprop-2-en-1-one
CID 81469045
(E)-1-[(3R)-3-(cyclopropylmethoxy)pyrrolidin-1-yl]-3-thiophen-2-ylprop-2-en-1-one
CID 129357195

Frequently Asked Questions

What is the IUPAC name of (E)-1-[6-(ethoxymethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-8-yl]-3-thiophen-2-ylprop-2-en-1-one?
The IUPAC name of (E)-1-[6-(ethoxymethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-8-yl]-3-thiophen-2-ylprop-2-en-1-one (CID 131649055) is (E)-1-[6-(ethoxymethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-8-yl]-3-thiophen-2-ylprop-2-en-1-one.
What is the SMILES notation for (E)-1-[6-(ethoxymethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-8-yl]-3-thiophen-2-ylprop-2-en-1-one?
The canonical SMILES for (E)-1-[6-(ethoxymethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-8-yl]-3-thiophen-2-ylprop-2-en-1-one is CCOCC1CN(C(=O)/C=C/c2cccs2)Cc2cncn2C1.
What is the InChIKey of (E)-1-[6-(ethoxymethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-8-yl]-3-thiophen-2-ylprop-2-en-1-one?
The InChIKey is ZLNBWWLBGNJIFK-AATRIKPKSA-N. The full InChI is InChI=1S/C17H21N3O2S/c1-2-22-12-14-9-19(11-15-8-18-13-20(15)10-14)17(21)6-5-16-4-3-7-23-16/h3-8,13-14H,2,9-12H2,1H3/b6-5+.
What are the key properties of (E)-1-[6-(ethoxymethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-8-yl]-3-thiophen-2-ylprop-2-en-1-one?
(E)-1-[6-(ethoxymethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-8-yl]-3-thiophen-2-ylprop-2-en-1-one has a molecular weight of 331.44 g/mol, XLogP of 2.65, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[6-(ethoxymethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-8-yl]-3-thiophen-2-ylprop-2-en-1-one is sourced from PubChem (CID 131649055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).