3-[4-[[methyl(3-methylbutanoyl)amino]methyl]thiophen-2-yl]prop-2-enoic acid

C14H19NO3S — CID 76909945

IUPAC3-[4-[[methyl(3-methylbutanoyl)amino]methyl]thiophen-2-yl]prop-2-enoic acid
SMILESCC(C)CC(=O)N(C)Cc1csc(C=CC(=O)O)c1
InChIInChI=1S/C14H19NO3S/c1-10(2)6-13(16)15(3)8-11-7-12(19-9-11)4-5-14(17)18/h4-5,7,9-10H,6,8H2,1-3H3,(H,17,18)
InChIKeyGVQRVZAYBIHAQU-UHFFFAOYSA-N
MW281.38 g/mol
LogP2.85
Rot. Bonds6

About 3-[4-[[methyl(3-methylbutanoyl)amino]methyl]thiophen-2-yl]prop-2-enoic acid

3-[4-[[methyl(3-methylbutanoyl)amino]methyl]thiophen-2-yl]prop-2-enoic acid (PubChem CID 76909945) has the molecular formula C14H19NO3S and a molecular weight of 281.38 g/mol. Its IUPAC name is 3-[4-[[methyl(3-methylbutanoyl)amino]methyl]thiophen-2-yl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[4-[[methyl(3-methylbutanoyl)amino]methyl]thiophen-2-yl]prop-2-enoic acid
PubChem CID76909945
Molecular FormulaC14H19NO3S
Molecular Weight281.38 g/mol
Exact Mass281.11
IUPAC Name3-[4-[[methyl(3-methylbutanoyl)amino]methyl]thiophen-2-yl]prop-2-enoic acid
SMILESCC(C)CC(=O)N(C)Cc1csc(C=CC(=O)O)c1
InChIInChI=1S/C14H19NO3S/c1-10(2)6-13(16)15(3)8-11-7-12(19-9-11)4-5-14(17)18/h4-5,7,9-10H,6,8H2,1-3H3,(H,17,18)
InChIKeyGVQRVZAYBIHAQU-UHFFFAOYSA-N
XLogP2.85
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.38
LogP ≤ 52.85
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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Frequently Asked Questions

What is the IUPAC name of 3-[4-[[methyl(3-methylbutanoyl)amino]methyl]thiophen-2-yl]prop-2-enoic acid?
The IUPAC name of 3-[4-[[methyl(3-methylbutanoyl)amino]methyl]thiophen-2-yl]prop-2-enoic acid (CID 76909945) is 3-[4-[[methyl(3-methylbutanoyl)amino]methyl]thiophen-2-yl]prop-2-enoic acid.
What is the SMILES notation for 3-[4-[[methyl(3-methylbutanoyl)amino]methyl]thiophen-2-yl]prop-2-enoic acid?
The canonical SMILES for 3-[4-[[methyl(3-methylbutanoyl)amino]methyl]thiophen-2-yl]prop-2-enoic acid is CC(C)CC(=O)N(C)Cc1csc(C=CC(=O)O)c1.
What is the InChIKey of 3-[4-[[methyl(3-methylbutanoyl)amino]methyl]thiophen-2-yl]prop-2-enoic acid?
The InChIKey is GVQRVZAYBIHAQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO3S/c1-10(2)6-13(16)15(3)8-11-7-12(19-9-11)4-5-14(17)18/h4-5,7,9-10H,6,8H2,1-3H3,(H,17,18).
What are the key properties of 3-[4-[[methyl(3-methylbutanoyl)amino]methyl]thiophen-2-yl]prop-2-enoic acid?
3-[4-[[methyl(3-methylbutanoyl)amino]methyl]thiophen-2-yl]prop-2-enoic acid has a molecular weight of 281.38 g/mol, XLogP of 2.85, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[[methyl(3-methylbutanoyl)amino]methyl]thiophen-2-yl]prop-2-enoic acid is sourced from PubChem (CID 76909945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).