(E)-3-(4-bromothiophen-2-yl)-1-[2-hydroxy-3-[2-(hydroxymethyl)-1-methylpyrrolidin-3-yl]-4,6-dimethoxyphenyl]prop-2-en-1-one

C21H24BrNO5S — CID 53472538

IUPAC(E)-3-(4-bromothiophen-2-yl)-1-[2-hydroxy-3-[2-(hydroxymethyl)-1-methylpyrrolidin-3-yl]-4,6-dimethoxyphenyl]prop-2-en-1-one
SMILESCOc1cc(OC)c(C2CCN(C)C2CO)c(O)c1C(=O)/C=C/c1cc(Br)cs1
InChIInChI=1S/C21H24BrNO5S/c1-23-7-6-14(15(23)10-24)19-17(27-2)9-18(28-3)20(21(19)26)16(25)5-4-13-8-12(22)11-29-13/h4-5,8-9,11,14-15,24,26H,6-7,10H2,1-3H3/b5-4+
InChIKeyXNOCXFROQVCHTA-SNAWJCMRSA-N
MW482.40 g/mol
LogP3.91
Rot. Bonds7

About (E)-3-(4-bromothiophen-2-yl)-1-[2-hydroxy-3-[2-(hydroxymethyl)-1-methylpyrrolidin-3-yl]-4,6-dimethoxyphenyl]prop-2-en-1-one

(E)-3-(4-bromothiophen-2-yl)-1-[2-hydroxy-3-[2-(hydroxymethyl)-1-methylpyrrolidin-3-yl]-4,6-dimethoxyphenyl]prop-2-en-1-one (PubChem CID 53472538) has the molecular formula C21H24BrNO5S and a molecular weight of 482.40 g/mol. Its IUPAC name is (E)-3-(4-bromothiophen-2-yl)-1-[2-hydroxy-3-[2-(hydroxymethyl)-1-methylpyrrolidin-3-yl]-4,6-dimethoxyphenyl]prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(4-bromothiophen-2-yl)-1-[2-hydroxy-3-[2-(hydroxymethyl)-1-methylpyrrolidin-3-yl]-4,6-dimethoxyphenyl]prop-2-en-1-one
PubChem CID53472538
Molecular FormulaC21H24BrNO5S
Molecular Weight482.40 g/mol
Exact Mass481.06
IUPAC Name(E)-3-(4-bromothiophen-2-yl)-1-[2-hydroxy-3-[2-(hydroxymethyl)-1-methylpyrrolidin-3-yl]-4,6-dimethoxyphenyl]prop-2-en-1-one
SMILESCOc1cc(OC)c(C2CCN(C)C2CO)c(O)c1C(=O)/C=C/c1cc(Br)cs1
InChIInChI=1S/C21H24BrNO5S/c1-23-7-6-14(15(23)10-24)19-17(27-2)9-18(28-3)20(21(19)26)16(25)5-4-13-8-12(22)11-29-13/h4-5,8-9,11,14-15,24,26H,6-7,10H2,1-3H3/b5-4+
InChIKeyXNOCXFROQVCHTA-SNAWJCMRSA-N
XLogP3.91
TPSA79.23 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.40
LogP ≤ 53.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (E)-3-(4-bromothiophen-2-yl)-1-[2-hydroxy-3-[2-(hydroxymethyl)-1-methylpyrrolidin-3-yl]-4,6-dimethoxyphenyl]prop-2-en-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(E)-1-[2-hydroxy-3-[2-(hydroxymethyl)-1-methylpyrrolidin-3-yl]-4,6-dimethoxyphenyl]-3-phenylprop-2-en-1-one
CID 53472452
(E)-3-(2-chlorophenyl)-1-[2-hydroxy-3-[2-(hydroxymethyl)-1-methylpyrrolidin-3-yl]-4,6-dimethoxyphenyl]prop-2-en-1-one
CID 53472357
methyl 2-[(2R,3S)-3-(3-acetyl-2,4,6-trimethoxyphenyl)-1-methylpyrrolidin-2-yl]acetate
CID 175783980
1-[2-hydroxy-3-[4-(hydroxymethyl)-1-methylpyrrolidin-3-yl]-4,6-dimethoxyphenyl]ethanone
CID 87404895
3-(4-bromothiophen-2-yl)-N-(1-methylpiperidin-4-yl)prop-2-enamide
CID 71983157
(E)-3-(4-bromothiophen-2-yl)-1-[4-(methoxymethyl)piperidin-1-yl]prop-2-en-1-one
CID 75407941
3-(4-bromophenyl)-1-[2-hydroxy-4,6-dimethoxy-3-(piperidin-1-ylmethyl)phenyl]prop-2-en-1-one
CID 90701455
2-(4-amino-2-bromophenyl)-8-[(2R,3S)-2-(hydroxymethyl)-1-methylpyrrolidin-3-yl]-5,7-dimethoxychromen-4-one
CID 66933619
(E)-3-(3-bromophenyl)-1-[2-hydroxy-4,6-dimethoxy-3-(piperidin-1-ylmethyl)phenyl]prop-2-en-1-one
CID 46226339
[3-[3-[3-[2-chloro-3-(propan-2-ylamino)phenyl]-3-oxopropanoyl]-2-hydroxy-4,6-dimethoxyphenyl]-1-methylpyrrolidin-2-yl]methyl acetate
CID 87384569
[(2R,3S)-3-[3-acetyl-6-(hydroxymethyl)-2,4-dimethoxyphenyl]-1-methylpyrrolidin-2-yl]methyl acetate
CID 155615897
(E)-1-(4-bromothiophen-2-yl)-3-(2,4,5-trimethoxyphenyl)prop-2-en-1-one
CID 19569502

Frequently Asked Questions

What is the IUPAC name of (E)-3-(4-bromothiophen-2-yl)-1-[2-hydroxy-3-[2-(hydroxymethyl)-1-methylpyrrolidin-3-yl]-4,6-dimethoxyphenyl]prop-2-en-1-one?
The IUPAC name of (E)-3-(4-bromothiophen-2-yl)-1-[2-hydroxy-3-[2-(hydroxymethyl)-1-methylpyrrolidin-3-yl]-4,6-dimethoxyphenyl]prop-2-en-1-one (CID 53472538) is (E)-3-(4-bromothiophen-2-yl)-1-[2-hydroxy-3-[2-(hydroxymethyl)-1-methylpyrrolidin-3-yl]-4,6-dimethoxyphenyl]prop-2-en-1-one.
What is the SMILES notation for (E)-3-(4-bromothiophen-2-yl)-1-[2-hydroxy-3-[2-(hydroxymethyl)-1-methylpyrrolidin-3-yl]-4,6-dimethoxyphenyl]prop-2-en-1-one?
The canonical SMILES for (E)-3-(4-bromothiophen-2-yl)-1-[2-hydroxy-3-[2-(hydroxymethyl)-1-methylpyrrolidin-3-yl]-4,6-dimethoxyphenyl]prop-2-en-1-one is COc1cc(OC)c(C2CCN(C)C2CO)c(O)c1C(=O)/C=C/c1cc(Br)cs1.
What is the InChIKey of (E)-3-(4-bromothiophen-2-yl)-1-[2-hydroxy-3-[2-(hydroxymethyl)-1-methylpyrrolidin-3-yl]-4,6-dimethoxyphenyl]prop-2-en-1-one?
The InChIKey is XNOCXFROQVCHTA-SNAWJCMRSA-N. The full InChI is InChI=1S/C21H24BrNO5S/c1-23-7-6-14(15(23)10-24)19-17(27-2)9-18(28-3)20(21(19)26)16(25)5-4-13-8-12(22)11-29-13/h4-5,8-9,11,14-15,24,26H,6-7,10H2,1-3H3/b5-4+.
What are the key properties of (E)-3-(4-bromothiophen-2-yl)-1-[2-hydroxy-3-[2-(hydroxymethyl)-1-methylpyrrolidin-3-yl]-4,6-dimethoxyphenyl]prop-2-en-1-one?
(E)-3-(4-bromothiophen-2-yl)-1-[2-hydroxy-3-[2-(hydroxymethyl)-1-methylpyrrolidin-3-yl]-4,6-dimethoxyphenyl]prop-2-en-1-one has a molecular weight of 482.40 g/mol, XLogP of 3.91, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(4-bromothiophen-2-yl)-1-[2-hydroxy-3-[2-(hydroxymethyl)-1-methylpyrrolidin-3-yl]-4,6-dimethoxyphenyl]prop-2-en-1-one is sourced from PubChem (CID 53472538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).