(Z)-3-[2-[3-(dimethylamino)propoxy]naphthalen-1-yl]-2-thiophen-2-ylprop-2-enoic acid

C22H23NO3S — CID 22684541

IUPAC(Z)-3-[2-[3-(dimethylamino)propoxy]naphthalen-1-yl]-2-thiophen-2-ylprop-2-enoic acid
SMILESCN(C)CCCOc1ccc2ccccc2c1/C=C(/C(=O)O)c1cccs1
InChIInChI=1S/C22H23NO3S/c1-23(2)12-6-13-26-20-11-10-16-7-3-4-8-17(16)18(20)15-19(22(24)25)21-9-5-14-27-21/h3-5,7-11,14-15H,6,12-13H2,1-2H3,(H,24,25)/b19-15+
InChIKeyWIAFCFYXLDCFET-XDJHFCHBSA-N
MW381.50 g/mol
LogP4.86
Rot. Bonds8

About (Z)-3-[2-[3-(dimethylamino)propoxy]naphthalen-1-yl]-2-thiophen-2-ylprop-2-enoic acid

(Z)-3-[2-[3-(dimethylamino)propoxy]naphthalen-1-yl]-2-thiophen-2-ylprop-2-enoic acid (PubChem CID 22684541) has the molecular formula C22H23NO3S and a molecular weight of 381.50 g/mol. Its IUPAC name is (Z)-3-[2-[3-(dimethylamino)propoxy]naphthalen-1-yl]-2-thiophen-2-ylprop-2-enoic acid.

Molecular Properties

Compound Name(Z)-3-[2-[3-(dimethylamino)propoxy]naphthalen-1-yl]-2-thiophen-2-ylprop-2-enoic acid
PubChem CID22684541
Molecular FormulaC22H23NO3S
Molecular Weight381.50 g/mol
Exact Mass381.14
IUPAC Name(Z)-3-[2-[3-(dimethylamino)propoxy]naphthalen-1-yl]-2-thiophen-2-ylprop-2-enoic acid
SMILESCN(C)CCCOc1ccc2ccccc2c1/C=C(/C(=O)O)c1cccs1
InChIInChI=1S/C22H23NO3S/c1-23(2)12-6-13-26-20-11-10-16-7-3-4-8-17(16)18(20)15-19(22(24)25)21-9-5-14-27-21/h3-5,7-11,14-15H,6,12-13H2,1-2H3,(H,24,25)/b19-15+
InChIKeyWIAFCFYXLDCFET-XDJHFCHBSA-N
XLogP4.86
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.50
LogP ≤ 54.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (Z)-3-[2-[3-(dimethylamino)propoxy]naphthalen-1-yl]-2-thiophen-2-ylprop-2-enoic acid?
The IUPAC name of (Z)-3-[2-[3-(dimethylamino)propoxy]naphthalen-1-yl]-2-thiophen-2-ylprop-2-enoic acid (CID 22684541) is (Z)-3-[2-[3-(dimethylamino)propoxy]naphthalen-1-yl]-2-thiophen-2-ylprop-2-enoic acid.
What is the SMILES notation for (Z)-3-[2-[3-(dimethylamino)propoxy]naphthalen-1-yl]-2-thiophen-2-ylprop-2-enoic acid?
The canonical SMILES for (Z)-3-[2-[3-(dimethylamino)propoxy]naphthalen-1-yl]-2-thiophen-2-ylprop-2-enoic acid is CN(C)CCCOc1ccc2ccccc2c1/C=C(/C(=O)O)c1cccs1.
What is the InChIKey of (Z)-3-[2-[3-(dimethylamino)propoxy]naphthalen-1-yl]-2-thiophen-2-ylprop-2-enoic acid?
The InChIKey is WIAFCFYXLDCFET-XDJHFCHBSA-N. The full InChI is InChI=1S/C22H23NO3S/c1-23(2)12-6-13-26-20-11-10-16-7-3-4-8-17(16)18(20)15-19(22(24)25)21-9-5-14-27-21/h3-5,7-11,14-15H,6,12-13H2,1-2H3,(H,24,25)/b19-15+.
What are the key properties of (Z)-3-[2-[3-(dimethylamino)propoxy]naphthalen-1-yl]-2-thiophen-2-ylprop-2-enoic acid?
(Z)-3-[2-[3-(dimethylamino)propoxy]naphthalen-1-yl]-2-thiophen-2-ylprop-2-enoic acid has a molecular weight of 381.50 g/mol, XLogP of 4.86, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-[2-[3-(dimethylamino)propoxy]naphthalen-1-yl]-2-thiophen-2-ylprop-2-enoic acid is sourced from PubChem (CID 22684541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).