(E)-3-[4-chloro-2-[methyl(thiophen-3-ylmethyl)amino]phenyl]prop-2-enoic acid

C15H14ClNO2S — CID 114858148

IUPAC(E)-3-[4-chloro-2-[methyl(thiophen-3-ylmethyl)amino]phenyl]prop-2-enoic acid
SMILESCN(Cc1ccsc1)c1cc(Cl)ccc1/C=C/C(=O)O
InChIInChI=1S/C15H14ClNO2S/c1-17(9-11-6-7-20-10-11)14-8-13(16)4-2-12(14)3-5-15(18)19/h2-8,10H,9H2,1H3,(H,18,19)/b5-3+
InChIKeyQMRNGQYVCBRHRI-HWKANZROSA-N
MW307.80 g/mol
LogP4.14
Rot. Bonds5

About (E)-3-[4-chloro-2-[methyl(thiophen-3-ylmethyl)amino]phenyl]prop-2-enoic acid

(E)-3-[4-chloro-2-[methyl(thiophen-3-ylmethyl)amino]phenyl]prop-2-enoic acid (PubChem CID 114858148) has the molecular formula C15H14ClNO2S and a molecular weight of 307.80 g/mol. Its IUPAC name is (E)-3-[4-chloro-2-[methyl(thiophen-3-ylmethyl)amino]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[4-chloro-2-[methyl(thiophen-3-ylmethyl)amino]phenyl]prop-2-enoic acid
PubChem CID114858148
Molecular FormulaC15H14ClNO2S
Molecular Weight307.80 g/mol
Exact Mass307.04
IUPAC Name(E)-3-[4-chloro-2-[methyl(thiophen-3-ylmethyl)amino]phenyl]prop-2-enoic acid
SMILESCN(Cc1ccsc1)c1cc(Cl)ccc1/C=C/C(=O)O
InChIInChI=1S/C15H14ClNO2S/c1-17(9-11-6-7-20-10-11)14-8-13(16)4-2-12(14)3-5-15(18)19/h2-8,10H,9H2,1H3,(H,18,19)/b5-3+
InChIKeyQMRNGQYVCBRHRI-HWKANZROSA-N
XLogP4.14
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.80
LogP ≤ 54.14
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

(E)-3-[5-chloro-2-[methyl(thiophen-3-ylmethyl)amino]phenyl]prop-2-enoic acid
CID 114858150
4-chloro-2-[methyl(thiophen-3-ylmethyl)amino]benzaldehyde
CID 114843956
3-[2-fluoro-5-[[methyl(thiophen-3-ylmethyl)amino]methyl]phenyl]prop-2-enoic acid
CID 76908263
(E)-3-[4-chloro-2-[2-cyanoethyl(methyl)amino]phenyl]prop-2-enoic acid
CID 114858060
(E)-3-[4-chloro-2-[methyl-[2-methyl-3-(methylamino)-3-oxopropyl]amino]phenyl]prop-2-enoic acid
CID 106916919
5-chloro-2-fluoro-N-methyl-N-(thiophen-3-ylmethyl)benzamide
CID 60674455
3-[2-[[methyl(thiophen-3-ylmethyl)amino]methyl]phenyl]prop-2-enoic acid
CID 76908228
(E)-3-[4-chloro-2-(N,2-dimethylanilino)phenyl]prop-2-enoic acid
CID 114858425
2-(bromomethyl)-4-chloro-N-methyl-N-(thiophen-3-ylmethyl)aniline
CID 107080241
(E)-3-[2-[bis(2-methylpropyl)amino]-4-chlorophenyl]prop-2-enoic acid
CID 114858224
3-[methyl(thiophen-3-ylmethyl)amino]prop-2-enoic acid
CID 79889953
(E)-3-[4-chloro-2-[methyl(1-methylsulfanylpropan-2-yl)amino]phenyl]prop-2-enoic acid
CID 114858686

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-chloro-2-[methyl(thiophen-3-ylmethyl)amino]phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[4-chloro-2-[methyl(thiophen-3-ylmethyl)amino]phenyl]prop-2-enoic acid (CID 114858148) is (E)-3-[4-chloro-2-[methyl(thiophen-3-ylmethyl)amino]phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[4-chloro-2-[methyl(thiophen-3-ylmethyl)amino]phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[4-chloro-2-[methyl(thiophen-3-ylmethyl)amino]phenyl]prop-2-enoic acid is CN(Cc1ccsc1)c1cc(Cl)ccc1/C=C/C(=O)O.
What is the InChIKey of (E)-3-[4-chloro-2-[methyl(thiophen-3-ylmethyl)amino]phenyl]prop-2-enoic acid?
The InChIKey is QMRNGQYVCBRHRI-HWKANZROSA-N. The full InChI is InChI=1S/C15H14ClNO2S/c1-17(9-11-6-7-20-10-11)14-8-13(16)4-2-12(14)3-5-15(18)19/h2-8,10H,9H2,1H3,(H,18,19)/b5-3+.
What are the key properties of (E)-3-[4-chloro-2-[methyl(thiophen-3-ylmethyl)amino]phenyl]prop-2-enoic acid?
(E)-3-[4-chloro-2-[methyl(thiophen-3-ylmethyl)amino]phenyl]prop-2-enoic acid has a molecular weight of 307.80 g/mol, XLogP of 4.14, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-chloro-2-[methyl(thiophen-3-ylmethyl)amino]phenyl]prop-2-enoic acid is sourced from PubChem (CID 114858148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).