(E)-3-(5-bromothiophen-2-yl)-1-[4-(2,4-dimethoxybenzoyl)piperazin-1-yl]prop-2-en-1-one

C20H21BrN2O4S — CID 55904703

IUPAC(E)-3-(5-bromothiophen-2-yl)-1-[4-(2,4-dimethoxybenzoyl)piperazin-1-yl]prop-2-en-1-one
SMILESCOc1ccc(C(=O)N2CCN(C(=O)/C=C/c3ccc(Br)s3)CC2)c(OC)c1
InChIInChI=1S/C20H21BrN2O4S/c1-26-14-3-6-16(17(13-14)27-2)20(25)23-11-9-22(10-12-23)19(24)8-5-15-4-7-18(21)28-15/h3-8,13H,9-12H2,1-2H3/b8-5+
InChIKeySYXNVATZIMMAMI-VMPITWQZSA-N
MW465.37 g/mol
LogP3.53
Rot. Bonds5

About (E)-3-(5-bromothiophen-2-yl)-1-[4-(2,4-dimethoxybenzoyl)piperazin-1-yl]prop-2-en-1-one

(E)-3-(5-bromothiophen-2-yl)-1-[4-(2,4-dimethoxybenzoyl)piperazin-1-yl]prop-2-en-1-one (PubChem CID 55904703) has the molecular formula C20H21BrN2O4S and a molecular weight of 465.37 g/mol. Its IUPAC name is (E)-3-(5-bromothiophen-2-yl)-1-[4-(2,4-dimethoxybenzoyl)piperazin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(5-bromothiophen-2-yl)-1-[4-(2,4-dimethoxybenzoyl)piperazin-1-yl]prop-2-en-1-one
PubChem CID55904703
Molecular FormulaC20H21BrN2O4S
Molecular Weight465.37 g/mol
Exact Mass464.04
IUPAC Name(E)-3-(5-bromothiophen-2-yl)-1-[4-(2,4-dimethoxybenzoyl)piperazin-1-yl]prop-2-en-1-one
SMILESCOc1ccc(C(=O)N2CCN(C(=O)/C=C/c3ccc(Br)s3)CC2)c(OC)c1
InChIInChI=1S/C20H21BrN2O4S/c1-26-14-3-6-16(17(13-14)27-2)20(25)23-11-9-22(10-12-23)19(24)8-5-15-4-7-18(21)28-15/h3-8,13H,9-12H2,1-2H3/b8-5+
InChIKeySYXNVATZIMMAMI-VMPITWQZSA-N
XLogP3.53
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.37
LogP ≤ 53.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-bromo-N-[2-[4-(2,4-dimethoxybenzoyl)piperazin-1-yl]-2-oxoethyl]thiophene-2-carboxamide
CID 55953824
[4-(2-aminobenzoyl)piperazin-1-yl]-(2,4-dimethoxyphenyl)methanone
CID 119944903
(Z)-1-(azepan-1-yl)-3-(5-bromothiophen-2-yl)prop-2-en-1-one
CID 97305758
(4-bromopiperidin-1-yl)-(2,4-dimethoxyphenyl)methanone
CID 80661673
[4-(4,7-dimethoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]-(2,4-dimethoxyphenyl)methanone
CID 41116667
(4-chloropiperidin-1-yl)-(2,4-dimethoxyphenyl)methanone
CID 55183156
(2R)-2-amino-1-[4-(2,4-dimethoxybenzoyl)piperazin-1-yl]propan-1-one
CID 119300869
(2,4-dimethoxyphenyl)-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]methanone
CID 9496766
(2,4-dimethoxyphenyl)-(4-thiophen-2-ylsulfonylpiperazin-1-yl)methanone
CID 9496437
1-(azepan-1-yl)-3-(2,4-dimethoxyphenyl)prop-2-en-1-one
CID 102603138
(E)-3-(5-bromothiophen-2-yl)-1-[4-(2-hydroxyethyl)piperazin-1-yl]prop-2-en-1-one
CID 43415604
ethyl 4-(2,4-dimethoxybenzoyl)-1,4-diazepane-1-carboxylate
CID 110808976

Frequently Asked Questions

What is the IUPAC name of (E)-3-(5-bromothiophen-2-yl)-1-[4-(2,4-dimethoxybenzoyl)piperazin-1-yl]prop-2-en-1-one?
The IUPAC name of (E)-3-(5-bromothiophen-2-yl)-1-[4-(2,4-dimethoxybenzoyl)piperazin-1-yl]prop-2-en-1-one (CID 55904703) is (E)-3-(5-bromothiophen-2-yl)-1-[4-(2,4-dimethoxybenzoyl)piperazin-1-yl]prop-2-en-1-one.
What is the SMILES notation for (E)-3-(5-bromothiophen-2-yl)-1-[4-(2,4-dimethoxybenzoyl)piperazin-1-yl]prop-2-en-1-one?
The canonical SMILES for (E)-3-(5-bromothiophen-2-yl)-1-[4-(2,4-dimethoxybenzoyl)piperazin-1-yl]prop-2-en-1-one is COc1ccc(C(=O)N2CCN(C(=O)/C=C/c3ccc(Br)s3)CC2)c(OC)c1.
What is the InChIKey of (E)-3-(5-bromothiophen-2-yl)-1-[4-(2,4-dimethoxybenzoyl)piperazin-1-yl]prop-2-en-1-one?
The InChIKey is SYXNVATZIMMAMI-VMPITWQZSA-N. The full InChI is InChI=1S/C20H21BrN2O4S/c1-26-14-3-6-16(17(13-14)27-2)20(25)23-11-9-22(10-12-23)19(24)8-5-15-4-7-18(21)28-15/h3-8,13H,9-12H2,1-2H3/b8-5+.
What are the key properties of (E)-3-(5-bromothiophen-2-yl)-1-[4-(2,4-dimethoxybenzoyl)piperazin-1-yl]prop-2-en-1-one?
(E)-3-(5-bromothiophen-2-yl)-1-[4-(2,4-dimethoxybenzoyl)piperazin-1-yl]prop-2-en-1-one has a molecular weight of 465.37 g/mol, XLogP of 3.53, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(5-bromothiophen-2-yl)-1-[4-(2,4-dimethoxybenzoyl)piperazin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 55904703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).