2-acetamido-3-sulfanylpropanoic acid;thiophene

C9H13NO3S2 — CID 87648420

IUPAC2-acetamido-3-sulfanylpropanoic acid;thiophene
SMILESCC(=O)NC(CS)C(=O)O.c1ccsc1
InChIInChI=1S/C5H9NO3S.C4H4S/c1-3(7)6-4(2-10)5(8)9;1-2-4-5-3-1/h4,10H,2H2,1H3,(H,6,7)(H,8,9);1-4H
InChIKeyYGOJLTYZKQVSFR-UHFFFAOYSA-N
MW247.34 g/mol
LogP1.25
Rot. Bonds3

About 2-acetamido-3-sulfanylpropanoic acid;thiophene

2-acetamido-3-sulfanylpropanoic acid;thiophene (PubChem CID 87648420) has the molecular formula C9H13NO3S2 and a molecular weight of 247.34 g/mol. Its IUPAC name is 2-acetamido-3-sulfanylpropanoic acid;thiophene.

Molecular Properties

Compound Name2-acetamido-3-sulfanylpropanoic acid;thiophene
PubChem CID87648420
Molecular FormulaC9H13NO3S2
Molecular Weight247.34 g/mol
Exact Mass247.03
IUPAC Name2-acetamido-3-sulfanylpropanoic acid;thiophene
SMILESCC(=O)NC(CS)C(=O)O.c1ccsc1
InChIInChI=1S/C5H9NO3S.C4H4S/c1-3(7)6-4(2-10)5(8)9;1-2-4-5-3-1/h4,10H,2H2,1H3,(H,6,7)(H,8,9);1-4H
InChIKeyYGOJLTYZKQVSFR-UHFFFAOYSA-N
XLogP1.25
TPSA66.40 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.34
LogP ≤ 51.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

3,3,3-Trifluoro-2-methyl-2-[(2-thiophen-2-ylsulfanylacetyl)amino]propanoic acid
CID 79793203
2-Acetamido-3-thiophen-2-ylsulfanylpropanoic acid
CID 17897226
2-Aminopropanoic acid;thiophene
CID 22096702
(2S)-2-aminopropanoic acid;thiophene
CID 22940584
(2R)-2-acetamido-3-thiophen-2-ylsulfanylpropanoic acid
CID 54346081
2-(Methylamino)-3-thiophen-2-ylsulfanylpropanoic acid
CID 61934259
(2R)-2-aminopropanoic acid;thiophene
CID 67788437
(2R)-2-(methylamino)-3-thiophen-2-ylsulfanylpropanoic acid
CID 69098628
(2R)-2-[methoxycarbonyl(methyl)amino]-3-thiophen-2-ylsulfanylpropanoic acid
CID 69098709
2-[Methoxycarbonyl(methyl)amino]-3-thiophen-2-ylsulfanylpropanoic acid
CID 69098710
(2R)-2-amino-3-sulfanylpropanoic acid;thiophene
CID 89422840
(2R)-2-acetamido-3-(thiophen-2-ylmethyldisulfanyl)propanoic acid
CID 168159138

Frequently Asked Questions

What is the IUPAC name of 2-acetamido-3-sulfanylpropanoic acid;thiophene?
The IUPAC name of 2-acetamido-3-sulfanylpropanoic acid;thiophene (CID 87648420) is 2-acetamido-3-sulfanylpropanoic acid;thiophene.
What is the SMILES notation for 2-acetamido-3-sulfanylpropanoic acid;thiophene?
The canonical SMILES for 2-acetamido-3-sulfanylpropanoic acid;thiophene is CC(=O)NC(CS)C(=O)O.c1ccsc1.
What is the InChIKey of 2-acetamido-3-sulfanylpropanoic acid;thiophene?
The InChIKey is YGOJLTYZKQVSFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H9NO3S.C4H4S/c1-3(7)6-4(2-10)5(8)9;1-2-4-5-3-1/h4,10H,2H2,1H3,(H,6,7)(H,8,9);1-4H.
What are the key properties of 2-acetamido-3-sulfanylpropanoic acid;thiophene?
2-acetamido-3-sulfanylpropanoic acid;thiophene has a molecular weight of 247.34 g/mol, XLogP of 1.25, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetamido-3-sulfanylpropanoic acid;thiophene is sourced from PubChem (CID 87648420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).