3-[5-[[butyl(cyclopropyl)amino]methyl]thiophen-3-yl]prop-2-enoic acid

C15H21NO2S — CID 76919067

IUPAC3-[5-[[butyl(cyclopropyl)amino]methyl]thiophen-3-yl]prop-2-enoic acid
SMILESCCCCN(Cc1cc(C=CC(=O)O)cs1)C1CC1
InChIInChI=1S/C15H21NO2S/c1-2-3-8-16(13-5-6-13)10-14-9-12(11-19-14)4-7-15(17)18/h4,7,9,11,13H,2-3,5-6,8,10H2,1H3,(H,17,18)
InChIKeyHOJOLWVBFNISQJ-UHFFFAOYSA-N
MW279.40 g/mol
LogP3.61
Rot. Bonds8

About 3-[5-[[butyl(cyclopropyl)amino]methyl]thiophen-3-yl]prop-2-enoic acid

3-[5-[[butyl(cyclopropyl)amino]methyl]thiophen-3-yl]prop-2-enoic acid (PubChem CID 76919067) has the molecular formula C15H21NO2S and a molecular weight of 279.40 g/mol. Its IUPAC name is 3-[5-[[butyl(cyclopropyl)amino]methyl]thiophen-3-yl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[5-[[butyl(cyclopropyl)amino]methyl]thiophen-3-yl]prop-2-enoic acid
PubChem CID76919067
Molecular FormulaC15H21NO2S
Molecular Weight279.40 g/mol
Exact Mass279.13
IUPAC Name3-[5-[[butyl(cyclopropyl)amino]methyl]thiophen-3-yl]prop-2-enoic acid
SMILESCCCCN(Cc1cc(C=CC(=O)O)cs1)C1CC1
InChIInChI=1S/C15H21NO2S/c1-2-3-8-16(13-5-6-13)10-14-9-12(11-19-14)4-7-15(17)18/h4,7,9,11,13H,2-3,5-6,8,10H2,1H3,(H,17,18)
InChIKeyHOJOLWVBFNISQJ-UHFFFAOYSA-N
XLogP3.61
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.40
LogP ≤ 53.61
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-[5-[[cyclopentyl(2-hydroxyethyl)amino]methyl]thiophen-3-yl]prop-2-enoic acid
CID 76918796
3-[5-[[cyclohexyl(2-hydroxyethyl)amino]methyl]thiophen-3-yl]prop-2-enoic acid
CID 76918771
3-[5-[[cyclopropyl(2,2,2-trifluoroethyl)amino]methyl]thiophen-3-yl]prop-2-enoic acid
CID 76918743
3-[5-[[(2-amino-2-oxoethyl)-butylamino]methyl]thiophen-3-yl]prop-2-enoic acid
CID 76918880
3-[5-[[cyclopentyl(methyl)amino]methyl]thiophen-3-yl]prop-2-enoic acid
CID 76918697
3-[5-[[propyl(2,2,2-trifluoroethyl)amino]methyl]thiophen-3-yl]prop-2-enoic acid
CID 76918773
3-[5-[[ethyl(2-hydroxyethyl)amino]methyl]thiophen-3-yl]prop-2-enoic acid
CID 76918722
(E)-3-[5-[[5-hydroxypentyl(methyl)amino]methyl]thiophen-3-yl]prop-2-enoic acid
CID 107203704
3-[5-[(4-methylpiperidin-1-yl)methyl]thiophen-3-yl]prop-2-enoic acid
CID 76919113
(E)-3-[5-[[2-cyclopropylpropanoyl(methyl)amino]methyl]thiophen-3-yl]prop-2-enoic acid
CID 83147869
(E)-3-[5-[[1-(dimethylamino)propan-2-yl-ethylamino]methyl]thiophen-3-yl]prop-2-enoic acid
CID 103190755
3-[5-[[butan-2-yl(2-methoxyethyl)amino]methyl]thiophen-3-yl]prop-2-enoic acid
CID 76918879

Frequently Asked Questions

What is the IUPAC name of 3-[5-[[butyl(cyclopropyl)amino]methyl]thiophen-3-yl]prop-2-enoic acid?
The IUPAC name of 3-[5-[[butyl(cyclopropyl)amino]methyl]thiophen-3-yl]prop-2-enoic acid (CID 76919067) is 3-[5-[[butyl(cyclopropyl)amino]methyl]thiophen-3-yl]prop-2-enoic acid.
What is the SMILES notation for 3-[5-[[butyl(cyclopropyl)amino]methyl]thiophen-3-yl]prop-2-enoic acid?
The canonical SMILES for 3-[5-[[butyl(cyclopropyl)amino]methyl]thiophen-3-yl]prop-2-enoic acid is CCCCN(Cc1cc(C=CC(=O)O)cs1)C1CC1.
What is the InChIKey of 3-[5-[[butyl(cyclopropyl)amino]methyl]thiophen-3-yl]prop-2-enoic acid?
The InChIKey is HOJOLWVBFNISQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO2S/c1-2-3-8-16(13-5-6-13)10-14-9-12(11-19-14)4-7-15(17)18/h4,7,9,11,13H,2-3,5-6,8,10H2,1H3,(H,17,18).
What are the key properties of 3-[5-[[butyl(cyclopropyl)amino]methyl]thiophen-3-yl]prop-2-enoic acid?
3-[5-[[butyl(cyclopropyl)amino]methyl]thiophen-3-yl]prop-2-enoic acid has a molecular weight of 279.40 g/mol, XLogP of 3.61, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[[butyl(cyclopropyl)amino]methyl]thiophen-3-yl]prop-2-enoic acid is sourced from PubChem (CID 76919067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).