2-(3-methylsulfonylpropanoylamino)-2-thiophen-2-ylacetic acid

C10H13NO5S2 — CID 115283854

IUPAC2-(3-methylsulfonylpropanoylamino)-2-thiophen-2-ylacetic acid
SMILESCS(=O)(=O)CCC(=O)NC(C(=O)O)c1cccs1
InChIInChI=1S/C10H13NO5S2/c1-18(15,16)6-4-8(12)11-9(10(13)14)7-3-2-5-17-7/h2-3,5,9H,4,6H2,1H3,(H,11,12)(H,13,14)
InChIKeyWYTONEUPGPLSNU-UHFFFAOYSA-N
MW291.35 g/mol
LogP0.42
Rot. Bonds6

About 2-(3-methylsulfonylpropanoylamino)-2-thiophen-2-ylacetic acid

2-(3-methylsulfonylpropanoylamino)-2-thiophen-2-ylacetic acid (PubChem CID 115283854) has the molecular formula C10H13NO5S2 and a molecular weight of 291.35 g/mol. Its IUPAC name is 2-(3-methylsulfonylpropanoylamino)-2-thiophen-2-ylacetic acid.

Molecular Properties

Compound Name2-(3-methylsulfonylpropanoylamino)-2-thiophen-2-ylacetic acid
PubChem CID115283854
Molecular FormulaC10H13NO5S2
Molecular Weight291.35 g/mol
Exact Mass291.02
IUPAC Name2-(3-methylsulfonylpropanoylamino)-2-thiophen-2-ylacetic acid
SMILESCS(=O)(=O)CCC(=O)NC(C(=O)O)c1cccs1
InChIInChI=1S/C10H13NO5S2/c1-18(15,16)6-4-8(12)11-9(10(13)14)7-3-2-5-17-7/h2-3,5,9H,4,6H2,1H3,(H,11,12)(H,13,14)
InChIKeyWYTONEUPGPLSNU-UHFFFAOYSA-N
XLogP0.42
TPSA100.54 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.35
LogP ≤ 50.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-(heptanoylamino)-2-thiophen-2-ylacetic acid
CID 115283757
2-(4-aminobutanoylamino)-2-thiophen-2-ylacetic acid
CID 115284784
2-(methanesulfonamido)-2-thiophen-2-ylacetic acid
CID 79018787
2-[[(2R)-2-aminobutanoyl]amino]-2-thiophen-2-ylacetic acid
CID 115284834
2-acetamido-2-thiophen-2-ylacetic acid;methane
CID 21485358
2-[[2-[(2-methylpropan-2-yl)oxy]acetyl]amino]-2-thiophen-2-ylacetic acid
CID 112602340
2-[2-(propylsulfonylamino)propanoylamino]-2-thiophen-2-ylacetic acid
CID 115283908
2-(ethoxycarbonylamino)-2-thiophen-2-ylacetic acid
CID 115284231
2-[(2-cyclopentylacetyl)amino]-2-thiophen-2-ylacetic acid
CID 113278582
2-[(2-cyclobutylacetyl)amino]-2-thiophen-2-ylacetic acid
CID 103162098
2-(butylsulfonylamino)-2-thiophen-2-ylacetic acid
CID 115284360
2-[[2-[[(2S)-2-amino-3-methylbutanoyl]amino]acetyl]amino]-2-thiophen-2-ylacetic acid
CID 82964540

Frequently Asked Questions

What is the IUPAC name of 2-(3-methylsulfonylpropanoylamino)-2-thiophen-2-ylacetic acid?
The IUPAC name of 2-(3-methylsulfonylpropanoylamino)-2-thiophen-2-ylacetic acid (CID 115283854) is 2-(3-methylsulfonylpropanoylamino)-2-thiophen-2-ylacetic acid.
What is the SMILES notation for 2-(3-methylsulfonylpropanoylamino)-2-thiophen-2-ylacetic acid?
The canonical SMILES for 2-(3-methylsulfonylpropanoylamino)-2-thiophen-2-ylacetic acid is CS(=O)(=O)CCC(=O)NC(C(=O)O)c1cccs1.
What is the InChIKey of 2-(3-methylsulfonylpropanoylamino)-2-thiophen-2-ylacetic acid?
The InChIKey is WYTONEUPGPLSNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13NO5S2/c1-18(15,16)6-4-8(12)11-9(10(13)14)7-3-2-5-17-7/h2-3,5,9H,4,6H2,1H3,(H,11,12)(H,13,14).
What are the key properties of 2-(3-methylsulfonylpropanoylamino)-2-thiophen-2-ylacetic acid?
2-(3-methylsulfonylpropanoylamino)-2-thiophen-2-ylacetic acid has a molecular weight of 291.35 g/mol, XLogP of 0.42, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methylsulfonylpropanoylamino)-2-thiophen-2-ylacetic acid is sourced from PubChem (CID 115283854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).