3-[2-[[(2-chlorophenyl)methyl-methylamino]methyl]thiophen-3-yl]prop-2-enoic acid

C16H16ClNO2S — CID 76917680

IUPAC3-[2-[[(2-chlorophenyl)methyl-methylamino]methyl]thiophen-3-yl]prop-2-enoic acid
SMILESCN(Cc1ccccc1Cl)Cc1sccc1C=CC(=O)O
InChIInChI=1S/C16H16ClNO2S/c1-18(10-13-4-2-3-5-14(13)17)11-15-12(8-9-21-15)6-7-16(19)20/h2-9H,10-11H2,1H3,(H,19,20)
InChIKeyDWGWMPJZHALBJG-UHFFFAOYSA-N
MW321.83 g/mol
LogP4.13
Rot. Bonds6

About 3-[2-[[(2-chlorophenyl)methyl-methylamino]methyl]thiophen-3-yl]prop-2-enoic acid

3-[2-[[(2-chlorophenyl)methyl-methylamino]methyl]thiophen-3-yl]prop-2-enoic acid (PubChem CID 76917680) has the molecular formula C16H16ClNO2S and a molecular weight of 321.83 g/mol. Its IUPAC name is 3-[2-[[(2-chlorophenyl)methyl-methylamino]methyl]thiophen-3-yl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[2-[[(2-chlorophenyl)methyl-methylamino]methyl]thiophen-3-yl]prop-2-enoic acid
PubChem CID76917680
Molecular FormulaC16H16ClNO2S
Molecular Weight321.83 g/mol
Exact Mass321.06
IUPAC Name3-[2-[[(2-chlorophenyl)methyl-methylamino]methyl]thiophen-3-yl]prop-2-enoic acid
SMILESCN(Cc1ccccc1Cl)Cc1sccc1C=CC(=O)O
InChIInChI=1S/C16H16ClNO2S/c1-18(10-13-4-2-3-5-14(13)17)11-15-12(8-9-21-15)6-7-16(19)20/h2-9H,10-11H2,1H3,(H,19,20)
InChIKeyDWGWMPJZHALBJG-UHFFFAOYSA-N
XLogP4.13
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.83
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[2-[[(4-chlorophenyl)methyl-methylamino]methyl]thiophen-3-yl]prop-2-enoic acid
CID 76918069
3-[2-[(2-chlorophenyl)methoxymethyl]thiophen-3-yl]prop-2-enoic acid
CID 76918226
3-[2-[[methyl(pyridin-2-ylmethyl)amino]methyl]thiophen-3-yl]prop-2-enoic acid
CID 76917933
3-[2-[[furan-2-ylmethyl(methyl)amino]methyl]thiophen-3-yl]prop-2-enoic acid
CID 76918273
3-[2-[(2-chlorophenyl)methyl-methylamino]phenyl]prop-2-enoic acid
CID 76903787
3-[2-[[methyl(2,2,2-trifluoroethyl)amino]methyl]thiophen-3-yl]prop-2-enoic acid
CID 76918193
2-[2-[[(2-chlorophenyl)methyl-methylamino]methyl]phenyl]acetic acid
CID 115462653
1-(2-chlorophenyl)-N-[(2-chlorophenyl)methyl]-N-methylmethanamine
CID 71304139
3-[2-(hydroxymethyl)thiophen-3-yl]prop-2-enoic acid
CID 76918255
3-[2-[[methyl(thiophen-3-ylmethyl)amino]methyl]phenyl]prop-2-enoic acid
CID 76908228
3-[2-[[methyl(oxan-4-ylmethyl)amino]methyl]thiophen-3-yl]prop-2-enoic acid
CID 76951619
(E)-3-(2-chlorophenyl)prop-2-enoic acid
CID 700642

Frequently Asked Questions

What is the IUPAC name of 3-[2-[[(2-chlorophenyl)methyl-methylamino]methyl]thiophen-3-yl]prop-2-enoic acid?
The IUPAC name of 3-[2-[[(2-chlorophenyl)methyl-methylamino]methyl]thiophen-3-yl]prop-2-enoic acid (CID 76917680) is 3-[2-[[(2-chlorophenyl)methyl-methylamino]methyl]thiophen-3-yl]prop-2-enoic acid.
What is the SMILES notation for 3-[2-[[(2-chlorophenyl)methyl-methylamino]methyl]thiophen-3-yl]prop-2-enoic acid?
The canonical SMILES for 3-[2-[[(2-chlorophenyl)methyl-methylamino]methyl]thiophen-3-yl]prop-2-enoic acid is CN(Cc1ccccc1Cl)Cc1sccc1C=CC(=O)O.
What is the InChIKey of 3-[2-[[(2-chlorophenyl)methyl-methylamino]methyl]thiophen-3-yl]prop-2-enoic acid?
The InChIKey is DWGWMPJZHALBJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16ClNO2S/c1-18(10-13-4-2-3-5-14(13)17)11-15-12(8-9-21-15)6-7-16(19)20/h2-9H,10-11H2,1H3,(H,19,20).
What are the key properties of 3-[2-[[(2-chlorophenyl)methyl-methylamino]methyl]thiophen-3-yl]prop-2-enoic acid?
3-[2-[[(2-chlorophenyl)methyl-methylamino]methyl]thiophen-3-yl]prop-2-enoic acid has a molecular weight of 321.83 g/mol, XLogP of 4.13, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[[(2-chlorophenyl)methyl-methylamino]methyl]thiophen-3-yl]prop-2-enoic acid is sourced from PubChem (CID 76917680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).