3-[5-[[2,2-dimethylbutanoyl(methyl)amino]methyl]thiophen-3-yl]prop-2-enoic acid

C15H21NO3S — CID 76953578

IUPAC3-[5-[[2,2-dimethylbutanoyl(methyl)amino]methyl]thiophen-3-yl]prop-2-enoic acid
SMILESCCC(C)(C)C(=O)N(C)Cc1cc(C=CC(=O)O)cs1
InChIInChI=1S/C15H21NO3S/c1-5-15(2,3)14(19)16(4)9-12-8-11(10-20-12)6-7-13(17)18/h6-8,10H,5,9H2,1-4H3,(H,17,18)
InChIKeyAWVDFDCLUUEAJF-UHFFFAOYSA-N
MW295.40 g/mol
LogP3.24
Rot. Bonds6

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

3-[5-[[2,2-dimethylbutanoyl(methyl)amino]methyl]thiophen-3-yl]prop-2-enoic acid (PubChem CID 76953578) has the molecular formula C15H21NO3S and a molecular weight of 295.40 g/mol. Its IUPAC name is 3-[5-[[2,2-dimethylbutanoyl(methyl)amino]methyl]thiophen-3-yl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[5-[[2,2-dimethylbutanoyl(methyl)amino]methyl]thiophen-3-yl]prop-2-enoic acid
PubChem CID76953578
Molecular FormulaC15H21NO3S
Molecular Weight295.40 g/mol
Exact Mass295.12
IUPAC Name3-[5-[[2,2-dimethylbutanoyl(methyl)amino]methyl]thiophen-3-yl]prop-2-enoic acid
SMILESCCC(C)(C)C(=O)N(C)Cc1cc(C=CC(=O)O)cs1
InChIInChI=1S/C15H21NO3S/c1-5-15(2,3)14(19)16(4)9-12-8-11(10-20-12)6-7-13(17)18/h6-8,10H,5,9H2,1-4H3,(H,17,18)
InChIKeyAWVDFDCLUUEAJF-UHFFFAOYSA-N
XLogP3.24
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.40
LogP ≤ 53.24
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-[[1-(dimethylamino)propan-2-yl-ethylamino]methyl]thiophen-3-yl]prop-2-enoic acid
CID 103190755
3-[5-[[ethyl(2-hydroxyethyl)amino]methyl]thiophen-3-yl]prop-2-enoic acid
CID 76918722
(E)-3-[5-[[2-cyclopropylpropanoyl(methyl)amino]methyl]thiophen-3-yl]prop-2-enoic acid
CID 83147869
3-[5-[[(5-chlorothiophene-2-carbonyl)-methylamino]methyl]thiophen-3-yl]prop-2-enoic acid
CID 76938209
3-[5-[[propyl(2,2,2-trifluoroethyl)amino]methyl]thiophen-3-yl]prop-2-enoic acid
CID 76918773
3-[5-[[cyclopentyl(methyl)amino]methyl]thiophen-3-yl]prop-2-enoic acid
CID 76918697
(E)-3-[5-[[5-hydroxypentyl(methyl)amino]methyl]thiophen-3-yl]prop-2-enoic acid
CID 107203704
3-[5-[[methyl(thiolane-3-carbonyl)amino]methyl]thiophen-3-yl]prop-2-enoic acid
CID 77021799
3-[5-[[ethyl(thiophen-2-ylmethyl)amino]methyl]thiophen-3-yl]prop-2-enoic acid
CID 76918900
3-[5-[(N-ethyl-4-methylanilino)methyl]thiophen-3-yl]prop-2-enoic acid
CID 76930986
3-[5-[[(2-amino-2-oxoethyl)-butylamino]methyl]thiophen-3-yl]prop-2-enoic acid
CID 76918880
3-[5-[[methyl(2-methylpropylsulfonyl)amino]methyl]thiophen-3-yl]prop-2-enoic acid
CID 77045155

Frequently Asked Questions

What is the IUPAC name of 3-[5-[[2,2-dimethylbutanoyl(methyl)amino]methyl]thiophen-3-yl]prop-2-enoic acid?
The IUPAC name of 3-[5-[[2,2-dimethylbutanoyl(methyl)amino]methyl]thiophen-3-yl]prop-2-enoic acid (CID 76953578) is 3-[5-[[2,2-dimethylbutanoyl(methyl)amino]methyl]thiophen-3-yl]prop-2-enoic acid.
What is the SMILES notation for 3-[5-[[2,2-dimethylbutanoyl(methyl)amino]methyl]thiophen-3-yl]prop-2-enoic acid?
The canonical SMILES for 3-[5-[[2,2-dimethylbutanoyl(methyl)amino]methyl]thiophen-3-yl]prop-2-enoic acid is CCC(C)(C)C(=O)N(C)Cc1cc(C=CC(=O)O)cs1.
What is the InChIKey of 3-[5-[[2,2-dimethylbutanoyl(methyl)amino]methyl]thiophen-3-yl]prop-2-enoic acid?
The InChIKey is AWVDFDCLUUEAJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO3S/c1-5-15(2,3)14(19)16(4)9-12-8-11(10-20-12)6-7-13(17)18/h6-8,10H,5,9H2,1-4H3,(H,17,18).
What are the key properties of 3-[5-[[2,2-dimethylbutanoyl(methyl)amino]methyl]thiophen-3-yl]prop-2-enoic acid?
3-[5-[[2,2-dimethylbutanoyl(methyl)amino]methyl]thiophen-3-yl]prop-2-enoic acid has a molecular weight of 295.40 g/mol, XLogP of 3.24, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[[2,2-dimethylbutanoyl(methyl)amino]methyl]thiophen-3-yl]prop-2-enoic acid is sourced from PubChem (CID 76953578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).