3-[2-[methyl-(1-methylpiperidin-3-yl)carbamoyl]thiophen-3-yl]prop-2-enoic acid

C15H20N2O3S — CID 77017975

IUPAC3-[2-[methyl-(1-methylpiperidin-3-yl)carbamoyl]thiophen-3-yl]prop-2-enoic acid
SMILESCN1CCCC(N(C)C(=O)c2sccc2C=CC(=O)O)C1
InChIInChI=1S/C15H20N2O3S/c1-16-8-3-4-12(10-16)17(2)15(20)14-11(7-9-21-14)5-6-13(18)19/h5-7,9,12H,3-4,8,10H2,1-2H3,(H,18,19)
InChIKeySXUYSKSFZDJEHS-UHFFFAOYSA-N
MW308.40 g/mol
LogP2.01
Rot. Bonds4

About 3-[2-[methyl-(1-methylpiperidin-3-yl)carbamoyl]thiophen-3-yl]prop-2-enoic acid

3-[2-[methyl-(1-methylpiperidin-3-yl)carbamoyl]thiophen-3-yl]prop-2-enoic acid (PubChem CID 77017975) has the molecular formula C15H20N2O3S and a molecular weight of 308.40 g/mol. Its IUPAC name is 3-[2-[methyl-(1-methylpiperidin-3-yl)carbamoyl]thiophen-3-yl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[2-[methyl-(1-methylpiperidin-3-yl)carbamoyl]thiophen-3-yl]prop-2-enoic acid
PubChem CID77017975
Molecular FormulaC15H20N2O3S
Molecular Weight308.40 g/mol
Exact Mass308.12
IUPAC Name3-[2-[methyl-(1-methylpiperidin-3-yl)carbamoyl]thiophen-3-yl]prop-2-enoic acid
SMILESCN1CCCC(N(C)C(=O)c2sccc2C=CC(=O)O)C1
InChIInChI=1S/C15H20N2O3S/c1-16-8-3-4-12(10-16)17(2)15(20)14-11(7-9-21-14)5-6-13(18)19/h5-7,9,12H,3-4,8,10H2,1-2H3,(H,18,19)
InChIKeySXUYSKSFZDJEHS-UHFFFAOYSA-N
XLogP2.01
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.40
LogP ≤ 52.01
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-[2-[methyl-(1-methylpiperidin-3-yl)amino]phenyl]prop-2-enoic acid
CID 76946378
3-[4-bromo-2-[methyl-(1-methylpiperidin-3-yl)amino]phenyl]prop-2-enoic acid
CID 76946389
(E)-3-[2-[(2S,6R)-2,6-dimethylpiperidine-1-carbonyl]thiophen-3-yl]prop-2-enoic acid
CID 104968414
3-[2-[[methyl-[(1-methylpyrrolidin-2-yl)methyl]amino]methyl]thiophen-3-yl]prop-2-enoic acid
CID 79315416
3-[2-[cyclopropyl(2-hydroxyethyl)carbamoyl]thiophen-3-yl]prop-2-enoic acid
CID 77017853
3-[2-[[cycloheptyl(methyl)amino]methyl]thiophen-3-yl]prop-2-enoic acid
CID 76917875
6-[methyl-(1-methylpiperidin-3-yl)carbamoyl]pyridine-2-carboxylic acid
CID 62546139
3-[2-[[(1-ethylpiperidin-4-yl)-methylamino]methyl]thiophen-3-yl]prop-2-enoic acid
CID 76918086
3-(2-acetylthiophen-3-yl)prop-2-enoic acid
CID 169460277
3-[2-[(2-methylcyclopentyl)carbamoyl]thiophen-3-yl]prop-2-enoic acid
CID 77017621
3-[2-(cyclohexylmethylcarbamoyl)thiophen-3-yl]prop-2-enoic acid
CID 77007017
(E)-3-[2-[(1-hydroxycyclopentyl)methyl-methylcarbamoyl]thiophen-3-yl]prop-2-enoic acid
CID 114952495

Frequently Asked Questions

What is the IUPAC name of 3-[2-[methyl-(1-methylpiperidin-3-yl)carbamoyl]thiophen-3-yl]prop-2-enoic acid?
The IUPAC name of 3-[2-[methyl-(1-methylpiperidin-3-yl)carbamoyl]thiophen-3-yl]prop-2-enoic acid (CID 77017975) is 3-[2-[methyl-(1-methylpiperidin-3-yl)carbamoyl]thiophen-3-yl]prop-2-enoic acid.
What is the SMILES notation for 3-[2-[methyl-(1-methylpiperidin-3-yl)carbamoyl]thiophen-3-yl]prop-2-enoic acid?
The canonical SMILES for 3-[2-[methyl-(1-methylpiperidin-3-yl)carbamoyl]thiophen-3-yl]prop-2-enoic acid is CN1CCCC(N(C)C(=O)c2sccc2C=CC(=O)O)C1.
What is the InChIKey of 3-[2-[methyl-(1-methylpiperidin-3-yl)carbamoyl]thiophen-3-yl]prop-2-enoic acid?
The InChIKey is SXUYSKSFZDJEHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O3S/c1-16-8-3-4-12(10-16)17(2)15(20)14-11(7-9-21-14)5-6-13(18)19/h5-7,9,12H,3-4,8,10H2,1-2H3,(H,18,19).
What are the key properties of 3-[2-[methyl-(1-methylpiperidin-3-yl)carbamoyl]thiophen-3-yl]prop-2-enoic acid?
3-[2-[methyl-(1-methylpiperidin-3-yl)carbamoyl]thiophen-3-yl]prop-2-enoic acid has a molecular weight of 308.40 g/mol, XLogP of 2.01, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[methyl-(1-methylpiperidin-3-yl)carbamoyl]thiophen-3-yl]prop-2-enoic acid is sourced from PubChem (CID 77017975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).