(E)-3-[5-[[1-(dimethylamino)propan-2-yl-ethylamino]methyl]thiophen-3-yl]prop-2-enoic acid

C15H24N2O2S — CID 103190755

IUPAC(E)-3-[5-[[1-(dimethylamino)propan-2-yl-ethylamino]methyl]thiophen-3-yl]prop-2-enoic acid
SMILESCCN(Cc1cc(/C=C/C(=O)O)cs1)C(C)CN(C)C
InChIInChI=1S/C15H24N2O2S/c1-5-17(12(2)9-16(3)4)10-14-8-13(11-20-14)6-7-15(18)19/h6-8,11-12H,5,9-10H2,1-4H3,(H,18,19)/b7-6+
InChIKeyWMBTYGHTPVFNCU-VOTSOKGWSA-N
MW296.44 g/mol
LogP2.62
Rot. Bonds8

About (E)-3-[5-[[1-(dimethylamino)propan-2-yl-ethylamino]methyl]thiophen-3-yl]prop-2-enoic acid

(E)-3-[5-[[1-(dimethylamino)propan-2-yl-ethylamino]methyl]thiophen-3-yl]prop-2-enoic acid (PubChem CID 103190755) has the molecular formula C15H24N2O2S and a molecular weight of 296.44 g/mol. Its IUPAC name is (E)-3-[5-[[1-(dimethylamino)propan-2-yl-ethylamino]methyl]thiophen-3-yl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[5-[[1-(dimethylamino)propan-2-yl-ethylamino]methyl]thiophen-3-yl]prop-2-enoic acid
PubChem CID103190755
Molecular FormulaC15H24N2O2S
Molecular Weight296.44 g/mol
Exact Mass296.16
IUPAC Name(E)-3-[5-[[1-(dimethylamino)propan-2-yl-ethylamino]methyl]thiophen-3-yl]prop-2-enoic acid
SMILESCCN(Cc1cc(/C=C/C(=O)O)cs1)C(C)CN(C)C
InChIInChI=1S/C15H24N2O2S/c1-5-17(12(2)9-16(3)4)10-14-8-13(11-20-14)6-7-15(18)19/h6-8,11-12H,5,9-10H2,1-4H3,(H,18,19)/b7-6+
InChIKeyWMBTYGHTPVFNCU-VOTSOKGWSA-N
XLogP2.62
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.44
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[5-[[2-cyanopropyl(ethyl)amino]methyl]thiophen-3-yl]prop-2-enoic acid
CID 76918853
3-[5-[[butan-2-yl(2-methoxyethyl)amino]methyl]thiophen-3-yl]prop-2-enoic acid
CID 76918879
3-[5-[[ethyl(2-hydroxyethyl)amino]methyl]thiophen-3-yl]prop-2-enoic acid
CID 76918722
3-[5-[[methyl(2-methylpropylsulfonyl)amino]methyl]thiophen-3-yl]prop-2-enoic acid
CID 77045155
3-[5-[[ethyl(thiophen-2-ylmethyl)amino]methyl]thiophen-3-yl]prop-2-enoic acid
CID 76918900
3-[5-[[2,2-dimethylbutanoyl(methyl)amino]methyl]thiophen-3-yl]prop-2-enoic acid
CID 76953578
(E)-3-[5-[[2-cyclopropylpropanoyl(methyl)amino]methyl]thiophen-3-yl]prop-2-enoic acid
CID 83147869
2-N-[(4-bromothiophen-2-yl)methyl]-2-N-ethyl-1-N,1-N-dimethylpropane-1,2-diamine
CID 103190706
3-[5-(propan-2-ylsulfanylmethyl)thiophen-3-yl]prop-2-enoic acid
CID 76919025
3-[5-[(N-ethyl-4-methylanilino)methyl]thiophen-3-yl]prop-2-enoic acid
CID 76930986
3-[5-[[2-cyanoethyl(2-methylpropyl)amino]methyl]thiophen-3-yl]prop-2-enoic acid
CID 76918830
3-[5-[[cyclopentyl(methyl)amino]methyl]thiophen-3-yl]prop-2-enoic acid
CID 76918697

Frequently Asked Questions

What is the IUPAC name of (E)-3-[5-[[1-(dimethylamino)propan-2-yl-ethylamino]methyl]thiophen-3-yl]prop-2-enoic acid?
The IUPAC name of (E)-3-[5-[[1-(dimethylamino)propan-2-yl-ethylamino]methyl]thiophen-3-yl]prop-2-enoic acid (CID 103190755) is (E)-3-[5-[[1-(dimethylamino)propan-2-yl-ethylamino]methyl]thiophen-3-yl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[5-[[1-(dimethylamino)propan-2-yl-ethylamino]methyl]thiophen-3-yl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[5-[[1-(dimethylamino)propan-2-yl-ethylamino]methyl]thiophen-3-yl]prop-2-enoic acid is CCN(Cc1cc(/C=C/C(=O)O)cs1)C(C)CN(C)C.
What is the InChIKey of (E)-3-[5-[[1-(dimethylamino)propan-2-yl-ethylamino]methyl]thiophen-3-yl]prop-2-enoic acid?
The InChIKey is WMBTYGHTPVFNCU-VOTSOKGWSA-N. The full InChI is InChI=1S/C15H24N2O2S/c1-5-17(12(2)9-16(3)4)10-14-8-13(11-20-14)6-7-15(18)19/h6-8,11-12H,5,9-10H2,1-4H3,(H,18,19)/b7-6+.
What are the key properties of (E)-3-[5-[[1-(dimethylamino)propan-2-yl-ethylamino]methyl]thiophen-3-yl]prop-2-enoic acid?
(E)-3-[5-[[1-(dimethylamino)propan-2-yl-ethylamino]methyl]thiophen-3-yl]prop-2-enoic acid has a molecular weight of 296.44 g/mol, XLogP of 2.62, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[5-[[1-(dimethylamino)propan-2-yl-ethylamino]methyl]thiophen-3-yl]prop-2-enoic acid is sourced from PubChem (CID 103190755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).