3-[4-(dimethylamino)phenyl]-1-(3-hydroxy-1-benzothiophen-2-yl)prop-2-en-1-one

C19H17NO2S — CID 162352886

IUPAC3-[4-(dimethylamino)phenyl]-1-(3-hydroxy-1-benzothiophen-2-yl)prop-2-en-1-one
SMILESCN(C)c1ccc(C=CC(=O)c2sc3ccccc3c2O)cc1
InChIInChI=1S/C19H17NO2S/c1-20(2)14-10-7-13(8-11-14)9-12-16(21)19-18(22)15-5-3-4-6-17(15)23-19/h3-12,22H,1-2H3
InChIKeyYZCXSIOVOZKOFN-UHFFFAOYSA-N
MW323.42 g/mol
LogP4.57
Rot. Bonds4

About 3-[4-(dimethylamino)phenyl]-1-(3-hydroxy-1-benzothiophen-2-yl)prop-2-en-1-one

3-[4-(dimethylamino)phenyl]-1-(3-hydroxy-1-benzothiophen-2-yl)prop-2-en-1-one (PubChem CID 162352886) has the molecular formula C19H17NO2S and a molecular weight of 323.42 g/mol. Its IUPAC name is 3-[4-(dimethylamino)phenyl]-1-(3-hydroxy-1-benzothiophen-2-yl)prop-2-en-1-one.

Molecular Properties

Compound Name3-[4-(dimethylamino)phenyl]-1-(3-hydroxy-1-benzothiophen-2-yl)prop-2-en-1-one
PubChem CID162352886
Molecular FormulaC19H17NO2S
Molecular Weight323.42 g/mol
Exact Mass323.10
IUPAC Name3-[4-(dimethylamino)phenyl]-1-(3-hydroxy-1-benzothiophen-2-yl)prop-2-en-1-one
SMILESCN(C)c1ccc(C=CC(=O)c2sc3ccccc3c2O)cc1
InChIInChI=1S/C19H17NO2S/c1-20(2)14-10-7-13(8-11-14)9-12-16(21)19-18(22)15-5-3-4-6-17(15)23-19/h3-12,22H,1-2H3
InChIKeyYZCXSIOVOZKOFN-UHFFFAOYSA-N
XLogP4.57
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.42
LogP ≤ 54.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'thiophene_hydroxy(28)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 3-[4-(dimethylamino)phenyl]-1-(3-hydroxy-1-benzothiophen-2-yl)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

Frequently Asked Questions

What is the IUPAC name of 3-[4-(dimethylamino)phenyl]-1-(3-hydroxy-1-benzothiophen-2-yl)prop-2-en-1-one?
The IUPAC name of 3-[4-(dimethylamino)phenyl]-1-(3-hydroxy-1-benzothiophen-2-yl)prop-2-en-1-one (CID 162352886) is 3-[4-(dimethylamino)phenyl]-1-(3-hydroxy-1-benzothiophen-2-yl)prop-2-en-1-one.
What is the SMILES notation for 3-[4-(dimethylamino)phenyl]-1-(3-hydroxy-1-benzothiophen-2-yl)prop-2-en-1-one?
The canonical SMILES for 3-[4-(dimethylamino)phenyl]-1-(3-hydroxy-1-benzothiophen-2-yl)prop-2-en-1-one is CN(C)c1ccc(C=CC(=O)c2sc3ccccc3c2O)cc1.
What is the InChIKey of 3-[4-(dimethylamino)phenyl]-1-(3-hydroxy-1-benzothiophen-2-yl)prop-2-en-1-one?
The InChIKey is YZCXSIOVOZKOFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17NO2S/c1-20(2)14-10-7-13(8-11-14)9-12-16(21)19-18(22)15-5-3-4-6-17(15)23-19/h3-12,22H,1-2H3.
What are the key properties of 3-[4-(dimethylamino)phenyl]-1-(3-hydroxy-1-benzothiophen-2-yl)prop-2-en-1-one?
3-[4-(dimethylamino)phenyl]-1-(3-hydroxy-1-benzothiophen-2-yl)prop-2-en-1-one has a molecular weight of 323.42 g/mol, XLogP of 4.57, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(dimethylamino)phenyl]-1-(3-hydroxy-1-benzothiophen-2-yl)prop-2-en-1-one is sourced from PubChem (CID 162352886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).