3-[2-(4-methylpentan-2-ylcarbamoyl)thiophen-3-yl]prop-2-enoic acid

C14H19NO3S — CID 77007015

IUPAC3-[2-(4-methylpentan-2-ylcarbamoyl)thiophen-3-yl]prop-2-enoic acid
SMILESCC(C)CC(C)NC(=O)c1sccc1C=CC(=O)O
InChIInChI=1S/C14H19NO3S/c1-9(2)8-10(3)15-14(18)13-11(6-7-19-13)4-5-12(16)17/h4-7,9-10H,8H2,1-3H3,(H,15,18)(H,16,17)
InChIKeyLCTKRYDANZIVQK-UHFFFAOYSA-N
MW281.38 g/mol
LogP3.01
Rot. Bonds6

About 3-[2-(4-methylpentan-2-ylcarbamoyl)thiophen-3-yl]prop-2-enoic acid

3-[2-(4-methylpentan-2-ylcarbamoyl)thiophen-3-yl]prop-2-enoic acid (PubChem CID 77007015) has the molecular formula C14H19NO3S and a molecular weight of 281.38 g/mol. Its IUPAC name is 3-[2-(4-methylpentan-2-ylcarbamoyl)thiophen-3-yl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[2-(4-methylpentan-2-ylcarbamoyl)thiophen-3-yl]prop-2-enoic acid
PubChem CID77007015
Molecular FormulaC14H19NO3S
Molecular Weight281.38 g/mol
Exact Mass281.11
IUPAC Name3-[2-(4-methylpentan-2-ylcarbamoyl)thiophen-3-yl]prop-2-enoic acid
SMILESCC(C)CC(C)NC(=O)c1sccc1C=CC(=O)O
InChIInChI=1S/C14H19NO3S/c1-9(2)8-10(3)15-14(18)13-11(6-7-19-13)4-5-12(16)17/h4-7,9-10H,8H2,1-3H3,(H,15,18)(H,16,17)
InChIKeyLCTKRYDANZIVQK-UHFFFAOYSA-N
XLogP3.01
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.38
LogP ≤ 53.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[2-[1-(furan-2-yl)propan-2-ylcarbamoyl]thiophen-3-yl]prop-2-enoic acid
CID 77017847
3-[2-(2-methylpentan-3-ylcarbamoyl)thiophen-3-yl]prop-2-enoic acid
CID 77018320
3-[2-(1-thiophen-2-ylethylcarbamoyl)thiophen-3-yl]prop-2-enoic acid
CID 77006999
(E)-3-[2-(dimethylaminocarbamoyl)thiophen-3-yl]prop-2-enoic acid
CID 83023501
(E)-3-[2-(2-methylsulfanylpropylcarbamoyl)thiophen-3-yl]prop-2-enoic acid
CID 113466879
3-[2-(propylcarbamoyl)thiophen-3-yl]prop-2-enoic acid
CID 77007293
(E)-3-[2-(2,2-difluoroethylcarbamoyl)thiophen-3-yl]prop-2-enoic acid
CID 115408482
3-(2-acetylthiophen-3-yl)prop-2-enoic acid
CID 169460277
3-[2-[(1-methylcyclopentyl)carbamoyl]thiophen-3-yl]prop-2-enoic acid
CID 77051935
3-[2-(hexylcarbamoyl)thiophen-3-yl]prop-2-enoic acid
CID 77022102
3-[2-[(1-methylcyclohexyl)carbamoyl]thiophen-3-yl]prop-2-enoic acid
CID 77007770
3-[2-(cyclohexylmethylcarbamoyl)thiophen-3-yl]prop-2-enoic acid
CID 77007017

Frequently Asked Questions

What is the IUPAC name of 3-[2-(4-methylpentan-2-ylcarbamoyl)thiophen-3-yl]prop-2-enoic acid?
The IUPAC name of 3-[2-(4-methylpentan-2-ylcarbamoyl)thiophen-3-yl]prop-2-enoic acid (CID 77007015) is 3-[2-(4-methylpentan-2-ylcarbamoyl)thiophen-3-yl]prop-2-enoic acid.
What is the SMILES notation for 3-[2-(4-methylpentan-2-ylcarbamoyl)thiophen-3-yl]prop-2-enoic acid?
The canonical SMILES for 3-[2-(4-methylpentan-2-ylcarbamoyl)thiophen-3-yl]prop-2-enoic acid is CC(C)CC(C)NC(=O)c1sccc1C=CC(=O)O.
What is the InChIKey of 3-[2-(4-methylpentan-2-ylcarbamoyl)thiophen-3-yl]prop-2-enoic acid?
The InChIKey is LCTKRYDANZIVQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO3S/c1-9(2)8-10(3)15-14(18)13-11(6-7-19-13)4-5-12(16)17/h4-7,9-10H,8H2,1-3H3,(H,15,18)(H,16,17).
What are the key properties of 3-[2-(4-methylpentan-2-ylcarbamoyl)thiophen-3-yl]prop-2-enoic acid?
3-[2-(4-methylpentan-2-ylcarbamoyl)thiophen-3-yl]prop-2-enoic acid has a molecular weight of 281.38 g/mol, XLogP of 3.01, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(4-methylpentan-2-ylcarbamoyl)thiophen-3-yl]prop-2-enoic acid is sourced from PubChem (CID 77007015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).