(2R)-2-acetamido-3-(1-benzothiophen-3-ylmethylsulfinyl)propanoic acid

C14H15NO4S2 — CID 107775480

IUPAC(2R)-2-acetamido-3-(1-benzothiophen-3-ylmethylsulfinyl)propanoic acid
SMILESCC(=O)N[C@@H](CS(=O)Cc1csc2ccccc12)C(=O)O
InChIInChI=1S/C14H15NO4S2/c1-9(16)15-12(14(17)18)8-21(19)7-10-6-20-13-5-3-2-4-11(10)13/h2-6,12H,7-8H2,1H3,(H,15,16)(H,17,18)/t12-,21?/m0/s1
InChIKeyKXTOHDDAALVWGP-SXWUCCAISA-N
MW325.41 g/mol
LogP1.74
Rot. Bonds6

About (2R)-2-acetamido-3-(1-benzothiophen-3-ylmethylsulfinyl)propanoic acid

(2R)-2-acetamido-3-(1-benzothiophen-3-ylmethylsulfinyl)propanoic acid (PubChem CID 107775480) has the molecular formula C14H15NO4S2 and a molecular weight of 325.41 g/mol. Its IUPAC name is (2R)-2-acetamido-3-(1-benzothiophen-3-ylmethylsulfinyl)propanoic acid.

Molecular Properties

Compound Name(2R)-2-acetamido-3-(1-benzothiophen-3-ylmethylsulfinyl)propanoic acid
PubChem CID107775480
Molecular FormulaC14H15NO4S2
Molecular Weight325.41 g/mol
Exact Mass325.04
IUPAC Name(2R)-2-acetamido-3-(1-benzothiophen-3-ylmethylsulfinyl)propanoic acid
SMILESCC(=O)N[C@@H](CS(=O)Cc1csc2ccccc12)C(=O)O
InChIInChI=1S/C14H15NO4S2/c1-9(16)15-12(14(17)18)8-21(19)7-10-6-20-13-5-3-2-4-11(10)13/h2-6,12H,7-8H2,1H3,(H,15,16)(H,17,18)/t12-,21?/m0/s1
InChIKeyKXTOHDDAALVWGP-SXWUCCAISA-N
XLogP1.74
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.41
LogP ≤ 51.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-acetamido-3-[(2-methylphenyl)methylsulfinyl]propanoic acid
CID 64583534
2-acetamido-3-benzylsulfinylpropanoic acid
CID 64583710
2-acetamido-3-[(2-chlorophenyl)methylsulfinyl]propanoic acid
CID 103289187
2-(1-benzothiophen-3-ylmethylsulfinyl)acetic acid
CID 63736911
(2R)-2-acetamido-3-[(2-nitrophenyl)methylsulfinyl]propanoic acid
CID 107775718
2-acetamido-3-[(5-chloro-2-fluorophenyl)methylsulfinyl]propanoic acid
CID 107768743
(2R)-2-acetamido-3-[(4-methylphenyl)methylsulfinyl]propanoic acid
CID 107775459
N-[(2R)-1-(1-benzothiophen-3-yl)-3-oxopropan-2-yl]acetamide
CID 87362441
(2R)-2-(1-benzothiophen-3-ylmethylamino)-4-methylpentanoic acid
CID 94550244
3-(1-benzothiophen-3-ylmethylamino)-2-(methylamino)propanoic acid
CID 115256146
2-acetamido-3-[(5-chlorothiophen-2-yl)methylsulfinyl]propanoic acid
CID 107768751
(2R)-2-acetamido-3-[(2-chloro-5-fluorophenyl)methylsulfinyl]propanoic acid
CID 107775444

Frequently Asked Questions

What is the IUPAC name of (2R)-2-acetamido-3-(1-benzothiophen-3-ylmethylsulfinyl)propanoic acid?
The IUPAC name of (2R)-2-acetamido-3-(1-benzothiophen-3-ylmethylsulfinyl)propanoic acid (CID 107775480) is (2R)-2-acetamido-3-(1-benzothiophen-3-ylmethylsulfinyl)propanoic acid.
What is the SMILES notation for (2R)-2-acetamido-3-(1-benzothiophen-3-ylmethylsulfinyl)propanoic acid?
The canonical SMILES for (2R)-2-acetamido-3-(1-benzothiophen-3-ylmethylsulfinyl)propanoic acid is CC(=O)N[C@@H](CS(=O)Cc1csc2ccccc12)C(=O)O.
What is the InChIKey of (2R)-2-acetamido-3-(1-benzothiophen-3-ylmethylsulfinyl)propanoic acid?
The InChIKey is KXTOHDDAALVWGP-SXWUCCAISA-N. The full InChI is InChI=1S/C14H15NO4S2/c1-9(16)15-12(14(17)18)8-21(19)7-10-6-20-13-5-3-2-4-11(10)13/h2-6,12H,7-8H2,1H3,(H,15,16)(H,17,18)/t12-,21?/m0/s1.
What are the key properties of (2R)-2-acetamido-3-(1-benzothiophen-3-ylmethylsulfinyl)propanoic acid?
(2R)-2-acetamido-3-(1-benzothiophen-3-ylmethylsulfinyl)propanoic acid has a molecular weight of 325.41 g/mol, XLogP of 1.74, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-acetamido-3-(1-benzothiophen-3-ylmethylsulfinyl)propanoic acid is sourced from PubChem (CID 107775480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).