2-acetamido-3-[(5-chlorothiophen-2-yl)methylsulfinyl]propanoic acid

C10H12ClNO4S2 — CID 107768751

IUPAC2-acetamido-3-[(5-chlorothiophen-2-yl)methylsulfinyl]propanoic acid
SMILESCC(=O)NC(CS(=O)Cc1ccc(Cl)s1)C(=O)O
InChIInChI=1S/C10H12ClNO4S2/c1-6(13)12-8(10(14)15)5-18(16)4-7-2-3-9(11)17-7/h2-3,8H,4-5H2,1H3,(H,12,13)(H,14,15)
InChIKeyPVEALDMHEFNQIY-UHFFFAOYSA-N
MW309.80 g/mol
LogP1.24
Rot. Bonds6

About 2-acetamido-3-[(5-chlorothiophen-2-yl)methylsulfinyl]propanoic acid

2-acetamido-3-[(5-chlorothiophen-2-yl)methylsulfinyl]propanoic acid (PubChem CID 107768751) has the molecular formula C10H12ClNO4S2 and a molecular weight of 309.80 g/mol. Its IUPAC name is 2-acetamido-3-[(5-chlorothiophen-2-yl)methylsulfinyl]propanoic acid.

Molecular Properties

Compound Name2-acetamido-3-[(5-chlorothiophen-2-yl)methylsulfinyl]propanoic acid
PubChem CID107768751
Molecular FormulaC10H12ClNO4S2
Molecular Weight309.80 g/mol
Exact Mass308.99
IUPAC Name2-acetamido-3-[(5-chlorothiophen-2-yl)methylsulfinyl]propanoic acid
SMILESCC(=O)NC(CS(=O)Cc1ccc(Cl)s1)C(=O)O
InChIInChI=1S/C10H12ClNO4S2/c1-6(13)12-8(10(14)15)5-18(16)4-7-2-3-9(11)17-7/h2-3,8H,4-5H2,1H3,(H,12,13)(H,14,15)
InChIKeyPVEALDMHEFNQIY-UHFFFAOYSA-N
XLogP1.24
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.80
LogP ≤ 51.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-acetamido-3-[(2-chlorophenyl)methylsulfinyl]propanoic acid
CID 103289187
2-acetamido-3-[2-(5-chlorothiophen-2-yl)ethylamino]propanoic acid
CID 106036805
2-acetamido-3-benzylsulfinylpropanoic acid
CID 64583710
2-acetamido-3-[(5-chloro-2-fluorophenyl)methylsulfinyl]propanoic acid
CID 107768743
(2R)-2-acetamido-3-[(4-methylphenyl)methylsulfinyl]propanoic acid
CID 107775459
(2R)-2-acetamido-3-[(2-chloro-5-fluorophenyl)methylsulfinyl]propanoic acid
CID 107775444
2-acetamido-3-[(2-methylphenyl)methylsulfinyl]propanoic acid
CID 64583534
2-acetamido-3-[(4-cyanophenyl)methylsulfinyl]propanoic acid
CID 107768787
(2R)-2-acetamido-3-(1-benzothiophen-3-ylmethylsulfinyl)propanoic acid
CID 107775480
methyl 2-acetamido-3-[2-(5-chlorothiophen-2-yl)ethylamino]propanoate
CID 106036862
methyl 2-acetamido-3-[(5-chlorothiophen-2-yl)methyl-methylamino]propanoate
CID 65474202
2-acetamido-3-[(3-methyl-2-pyridinyl)methylsulfinyl]propanoic acid
CID 107768693

Frequently Asked Questions

What is the IUPAC name of 2-acetamido-3-[(5-chlorothiophen-2-yl)methylsulfinyl]propanoic acid?
The IUPAC name of 2-acetamido-3-[(5-chlorothiophen-2-yl)methylsulfinyl]propanoic acid (CID 107768751) is 2-acetamido-3-[(5-chlorothiophen-2-yl)methylsulfinyl]propanoic acid.
What is the SMILES notation for 2-acetamido-3-[(5-chlorothiophen-2-yl)methylsulfinyl]propanoic acid?
The canonical SMILES for 2-acetamido-3-[(5-chlorothiophen-2-yl)methylsulfinyl]propanoic acid is CC(=O)NC(CS(=O)Cc1ccc(Cl)s1)C(=O)O.
What is the InChIKey of 2-acetamido-3-[(5-chlorothiophen-2-yl)methylsulfinyl]propanoic acid?
The InChIKey is PVEALDMHEFNQIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12ClNO4S2/c1-6(13)12-8(10(14)15)5-18(16)4-7-2-3-9(11)17-7/h2-3,8H,4-5H2,1H3,(H,12,13)(H,14,15).
What are the key properties of 2-acetamido-3-[(5-chlorothiophen-2-yl)methylsulfinyl]propanoic acid?
2-acetamido-3-[(5-chlorothiophen-2-yl)methylsulfinyl]propanoic acid has a molecular weight of 309.80 g/mol, XLogP of 1.24, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetamido-3-[(5-chlorothiophen-2-yl)methylsulfinyl]propanoic acid is sourced from PubChem (CID 107768751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).