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

C11H13NO3S2 — CID 77033470

IUPAC3-[5-[[(2-methylsulfanylacetyl)amino]methyl]thiophen-2-yl]prop-2-enoic acid
SMILESCSCC(=O)NCc1ccc(C=CC(=O)O)s1
InChIInChI=1S/C11H13NO3S2/c1-16-7-10(13)12-6-9-3-2-8(17-9)4-5-11(14)15/h2-5H,6-7H2,1H3,(H,12,13)(H,14,15)
InChIKeyCQAVZXVQUASVMV-UHFFFAOYSA-N
MW271.36 g/mol
LogP1.83
Rot. Bonds6

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

3-[5-[[(2-methylsulfanylacetyl)amino]methyl]thiophen-2-yl]prop-2-enoic acid (PubChem CID 77033470) has the molecular formula C11H13NO3S2 and a molecular weight of 271.36 g/mol. Its IUPAC name is 3-[5-[[(2-methylsulfanylacetyl)amino]methyl]thiophen-2-yl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[5-[[(2-methylsulfanylacetyl)amino]methyl]thiophen-2-yl]prop-2-enoic acid
PubChem CID77033470
Molecular FormulaC11H13NO3S2
Molecular Weight271.36 g/mol
Exact Mass271.03
IUPAC Name3-[5-[[(2-methylsulfanylacetyl)amino]methyl]thiophen-2-yl]prop-2-enoic acid
SMILESCSCC(=O)NCc1ccc(C=CC(=O)O)s1
InChIInChI=1S/C11H13NO3S2/c1-16-7-10(13)12-6-9-3-2-8(17-9)4-5-11(14)15/h2-5H,6-7H2,1H3,(H,12,13)(H,14,15)
InChIKeyCQAVZXVQUASVMV-UHFFFAOYSA-N
XLogP1.83
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.36
LogP ≤ 51.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-[5-[[[2-(2,2,2-trifluoroethoxy)acetyl]amino]methyl]thiophen-2-yl]prop-2-enoic acid
CID 103211927
3-[5-[[(2-pyridin-2-ylacetyl)amino]methyl]thiophen-2-yl]prop-2-enoic acid
CID 77033427
3-[5-[[(4-methylthiophene-3-carbonyl)amino]methyl]thiophen-2-yl]prop-2-enoic acid
CID 79808756
3-[5-[(furan-2-carbonylamino)methyl]thiophen-2-yl]prop-2-enoic acid
CID 77033663
3-[5-[[(5-methyl-1,2-oxazole-3-carbonyl)amino]methyl]thiophen-2-yl]prop-2-enoic acid
CID 77113491
(E)-3-[5-[[(3-methylimidazole-4-carbonyl)amino]methyl]thiophen-2-yl]prop-2-enoic acid
CID 103512025
2-methylsulfanyl-N-[(5-sulfamoylthiophen-2-yl)methyl]acetamide
CID 47099009
(E)-3-[5-[[(2-methylpyridine-4-carbonyl)amino]methyl]thiophen-2-yl]prop-2-enoic acid
CID 106754090
(E)-3-[5-[[(2-chlorofuran-3-carbonyl)amino]methyl]thiophen-2-yl]prop-2-enoic acid
CID 106689553
3-[5-[(dimethylamino)methyl]thiophen-2-yl]prop-2-enoic acid
CID 54106316
3-[5-(propylsulfanylmethyl)thiophen-2-yl]prop-2-enoic acid
CID 76918385
3-[5-[[(4,5-dichloro-1H-pyrrole-2-carbonyl)amino]methyl]thiophen-2-yl]prop-2-enoic acid
CID 77034071

Frequently Asked Questions

What is the IUPAC name of 3-[5-[[(2-methylsulfanylacetyl)amino]methyl]thiophen-2-yl]prop-2-enoic acid?
The IUPAC name of 3-[5-[[(2-methylsulfanylacetyl)amino]methyl]thiophen-2-yl]prop-2-enoic acid (CID 77033470) is 3-[5-[[(2-methylsulfanylacetyl)amino]methyl]thiophen-2-yl]prop-2-enoic acid.
What is the SMILES notation for 3-[5-[[(2-methylsulfanylacetyl)amino]methyl]thiophen-2-yl]prop-2-enoic acid?
The canonical SMILES for 3-[5-[[(2-methylsulfanylacetyl)amino]methyl]thiophen-2-yl]prop-2-enoic acid is CSCC(=O)NCc1ccc(C=CC(=O)O)s1.
What is the InChIKey of 3-[5-[[(2-methylsulfanylacetyl)amino]methyl]thiophen-2-yl]prop-2-enoic acid?
The InChIKey is CQAVZXVQUASVMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NO3S2/c1-16-7-10(13)12-6-9-3-2-8(17-9)4-5-11(14)15/h2-5H,6-7H2,1H3,(H,12,13)(H,14,15).
What are the key properties of 3-[5-[[(2-methylsulfanylacetyl)amino]methyl]thiophen-2-yl]prop-2-enoic acid?
3-[5-[[(2-methylsulfanylacetyl)amino]methyl]thiophen-2-yl]prop-2-enoic acid has a molecular weight of 271.36 g/mol, XLogP of 1.83, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[[(2-methylsulfanylacetyl)amino]methyl]thiophen-2-yl]prop-2-enoic acid is sourced from PubChem (CID 77033470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).