3-[4-[butan-2-yl(methyl)carbamoyl]thiophen-2-yl]prop-2-enoic acid

C13H17NO3S — CID 79684008

IUPAC3-[4-[butan-2-yl(methyl)carbamoyl]thiophen-2-yl]prop-2-enoic acid
SMILESCCC(C)N(C)C(=O)c1csc(C=CC(=O)O)c1
InChIInChI=1S/C13H17NO3S/c1-4-9(2)14(3)13(17)10-7-11(18-8-10)5-6-12(15)16/h5-9H,4H2,1-3H3,(H,15,16)
InChIKeyFFEQZSZVFHUMTE-UHFFFAOYSA-N
MW267.35 g/mol
LogP2.72
Rot. Bonds5

About 3-[4-[butan-2-yl(methyl)carbamoyl]thiophen-2-yl]prop-2-enoic acid

3-[4-[butan-2-yl(methyl)carbamoyl]thiophen-2-yl]prop-2-enoic acid (PubChem CID 79684008) has the molecular formula C13H17NO3S and a molecular weight of 267.35 g/mol. Its IUPAC name is 3-[4-[butan-2-yl(methyl)carbamoyl]thiophen-2-yl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[4-[butan-2-yl(methyl)carbamoyl]thiophen-2-yl]prop-2-enoic acid
PubChem CID79684008
Molecular FormulaC13H17NO3S
Molecular Weight267.35 g/mol
Exact Mass267.09
IUPAC Name3-[4-[butan-2-yl(methyl)carbamoyl]thiophen-2-yl]prop-2-enoic acid
SMILESCCC(C)N(C)C(=O)c1csc(C=CC(=O)O)c1
InChIInChI=1S/C13H17NO3S/c1-4-9(2)14(3)13(17)10-7-11(18-8-10)5-6-12(15)16/h5-9H,4H2,1-3H3,(H,15,16)
InChIKeyFFEQZSZVFHUMTE-UHFFFAOYSA-N
XLogP2.72
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.35
LogP ≤ 52.72
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-[4-[2-hydroxyethyl(propan-2-yl)carbamoyl]thiophen-2-yl]prop-2-enoic acid
CID 79691743
(E)-3-[4-[2-ethoxyethyl(methyl)carbamoyl]thiophen-2-yl]prop-2-enoic acid
CID 81062206
(E)-3-[4-[[1-[ethyl(methyl)amino]-1-oxopropan-2-yl]carbamoyl]thiophen-2-yl]prop-2-enoic acid
CID 103113372
3-[4-[bis(2-methoxyethyl)carbamoyl]thiophen-2-yl]prop-2-enoic acid
CID 79690979
(E)-3-[5-[butan-2-yl(methyl)carbamoyl]-3-pyridinyl]prop-2-enoic acid
CID 109375729
3-[4-[(4-fluorophenyl)-methylcarbamoyl]thiophen-2-yl]prop-2-enoic acid
CID 79690082
3-[4-[methyl-(2-methylphenyl)carbamoyl]thiophen-2-yl]prop-2-enoic acid
CID 79690083
3-[4-[methyl-[(2-methyl-1,3-thiazol-4-yl)methyl]carbamoyl]thiophen-2-yl]prop-2-enoic acid
CID 79692103
3-[4-[cyclopropylmethyl(propyl)carbamoyl]thiophen-2-yl]prop-2-enoic acid
CID 79689903
3-[4-[[2-(cyclopropylamino)-2-oxoethyl]-methylcarbamoyl]thiophen-2-yl]prop-2-enoic acid
CID 79690456
3-[4-[methyl-[(4-methyl-1,3-thiazol-5-yl)methyl]carbamoyl]thiophen-2-yl]prop-2-enoic acid
CID 79691568
3-[4-[methyl-(2-methylcyclohexyl)carbamoyl]thiophen-2-yl]prop-2-enoic acid
CID 79690452

Frequently Asked Questions

What is the IUPAC name of 3-[4-[butan-2-yl(methyl)carbamoyl]thiophen-2-yl]prop-2-enoic acid?
The IUPAC name of 3-[4-[butan-2-yl(methyl)carbamoyl]thiophen-2-yl]prop-2-enoic acid (CID 79684008) is 3-[4-[butan-2-yl(methyl)carbamoyl]thiophen-2-yl]prop-2-enoic acid.
What is the SMILES notation for 3-[4-[butan-2-yl(methyl)carbamoyl]thiophen-2-yl]prop-2-enoic acid?
The canonical SMILES for 3-[4-[butan-2-yl(methyl)carbamoyl]thiophen-2-yl]prop-2-enoic acid is CCC(C)N(C)C(=O)c1csc(C=CC(=O)O)c1.
What is the InChIKey of 3-[4-[butan-2-yl(methyl)carbamoyl]thiophen-2-yl]prop-2-enoic acid?
The InChIKey is FFEQZSZVFHUMTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO3S/c1-4-9(2)14(3)13(17)10-7-11(18-8-10)5-6-12(15)16/h5-9H,4H2,1-3H3,(H,15,16).
What are the key properties of 3-[4-[butan-2-yl(methyl)carbamoyl]thiophen-2-yl]prop-2-enoic acid?
3-[4-[butan-2-yl(methyl)carbamoyl]thiophen-2-yl]prop-2-enoic acid has a molecular weight of 267.35 g/mol, XLogP of 2.72, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[butan-2-yl(methyl)carbamoyl]thiophen-2-yl]prop-2-enoic acid is sourced from PubChem (CID 79684008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).