(E)-3-(3-chloro-1-benzothiophen-2-yl)-1-(4-methyl-1,4-diazepan-1-yl)prop-2-en-1-one

C17H19ClN2OS — CID 78811425

IUPAC(E)-3-(3-chloro-1-benzothiophen-2-yl)-1-(4-methyl-1,4-diazepan-1-yl)prop-2-en-1-one
SMILESCN1CCCN(C(=O)/C=C/c2sc3ccccc3c2Cl)CC1
InChIInChI=1S/C17H19ClN2OS/c1-19-9-4-10-20(12-11-19)16(21)8-7-15-17(18)13-5-2-3-6-14(13)22-15/h2-3,5-8H,4,9-12H2,1H3/b8-7+
InChIKeyAPQODPHDMZGGHJ-BQYQJAHWSA-N
MW334.87 g/mol
LogP3.73
Rot. Bonds2

About (E)-3-(3-chloro-1-benzothiophen-2-yl)-1-(4-methyl-1,4-diazepan-1-yl)prop-2-en-1-one

(E)-3-(3-chloro-1-benzothiophen-2-yl)-1-(4-methyl-1,4-diazepan-1-yl)prop-2-en-1-one (PubChem CID 78811425) has the molecular formula C17H19ClN2OS and a molecular weight of 334.87 g/mol. Its IUPAC name is (E)-3-(3-chloro-1-benzothiophen-2-yl)-1-(4-methyl-1,4-diazepan-1-yl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(3-chloro-1-benzothiophen-2-yl)-1-(4-methyl-1,4-diazepan-1-yl)prop-2-en-1-one
PubChem CID78811425
Molecular FormulaC17H19ClN2OS
Molecular Weight334.87 g/mol
Exact Mass334.09
IUPAC Name(E)-3-(3-chloro-1-benzothiophen-2-yl)-1-(4-methyl-1,4-diazepan-1-yl)prop-2-en-1-one
SMILESCN1CCCN(C(=O)/C=C/c2sc3ccccc3c2Cl)CC1
InChIInChI=1S/C17H19ClN2OS/c1-19-9-4-10-20(12-11-19)16(21)8-7-15-17(18)13-5-2-3-6-14(13)22-15/h2-3,5-8H,4,9-12H2,1H3/b8-7+
InChIKeyAPQODPHDMZGGHJ-BQYQJAHWSA-N
XLogP3.73
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.87
LogP ≤ 53.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Launch Full Analysis

Related Compounds

(E)-3-(3-chloro-1-benzothiophen-2-yl)-1-(4-pyridin-4-ylpiperazin-1-yl)prop-2-en-1-one
CID 9255414
N-[1-[3-(3-chloro-1-benzothiophen-2-yl)prop-2-enoyl]piperidin-4-yl]-N-ethylmethanesulfonamide
CID 72689474
(E)-3-(2,6-dichlorophenyl)-1-(4-methyl-1,4-diazepan-1-yl)prop-2-en-1-one
CID 17164954
(E)-3-(4-chlorophenyl)-1-(4-methyl-1,4-diazepan-1-yl)prop-2-en-1-one
CID 17164822
(E)-3-(3-chloro-1-benzothiophen-2-yl)-1-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]prop-2-en-1-one
CID 26260841
(3-methyl-1-benzothiophen-2-yl)-(4-methyl-1,4-diazepan-1-yl)methanone
CID 78820246
[4-(3-chloro-1-benzothiophene-2-carbonyl)-1,4-diazepan-1-yl]-(3-chloro-1-benzothiophen-2-yl)methanone
CID 1000910
5-[4-[(E)-3-(3-chloro-1-benzothiophen-2-yl)prop-2-enoyl]piperazin-1-yl]-2-(furan-2-yl)-1,3-oxazole-4-carbonitrile
CID 55618317
(E)-3-(3-aminophenyl)-1-(4-methyl-1,4-diazepan-1-yl)prop-2-en-1-one
CID 115342717
(E)-3-(4-tert-butylphenyl)-1-(4-methyl-1,4-diazepan-1-yl)prop-2-en-1-one
CID 17164887
[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] (E)-3-(3-chloro-1-benzothiophen-2-yl)prop-2-enoate
CID 7721414
(E)-1-(4-methyl-1,4-diazepan-1-yl)-3-(2-methyl-1,3-thiazol-4-yl)prop-2-en-1-one
CID 78835941

Frequently Asked Questions

What is the IUPAC name of (E)-3-(3-chloro-1-benzothiophen-2-yl)-1-(4-methyl-1,4-diazepan-1-yl)prop-2-en-1-one?
The IUPAC name of (E)-3-(3-chloro-1-benzothiophen-2-yl)-1-(4-methyl-1,4-diazepan-1-yl)prop-2-en-1-one (CID 78811425) is (E)-3-(3-chloro-1-benzothiophen-2-yl)-1-(4-methyl-1,4-diazepan-1-yl)prop-2-en-1-one.
What is the SMILES notation for (E)-3-(3-chloro-1-benzothiophen-2-yl)-1-(4-methyl-1,4-diazepan-1-yl)prop-2-en-1-one?
The canonical SMILES for (E)-3-(3-chloro-1-benzothiophen-2-yl)-1-(4-methyl-1,4-diazepan-1-yl)prop-2-en-1-one is CN1CCCN(C(=O)/C=C/c2sc3ccccc3c2Cl)CC1.
What is the InChIKey of (E)-3-(3-chloro-1-benzothiophen-2-yl)-1-(4-methyl-1,4-diazepan-1-yl)prop-2-en-1-one?
The InChIKey is APQODPHDMZGGHJ-BQYQJAHWSA-N. The full InChI is InChI=1S/C17H19ClN2OS/c1-19-9-4-10-20(12-11-19)16(21)8-7-15-17(18)13-5-2-3-6-14(13)22-15/h2-3,5-8H,4,9-12H2,1H3/b8-7+.
What are the key properties of (E)-3-(3-chloro-1-benzothiophen-2-yl)-1-(4-methyl-1,4-diazepan-1-yl)prop-2-en-1-one?
(E)-3-(3-chloro-1-benzothiophen-2-yl)-1-(4-methyl-1,4-diazepan-1-yl)prop-2-en-1-one has a molecular weight of 334.87 g/mol, XLogP of 3.73, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3-chloro-1-benzothiophen-2-yl)-1-(4-methyl-1,4-diazepan-1-yl)prop-2-en-1-one is sourced from PubChem (CID 78811425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).