4-[2-(3-amino-3-oxopropyl)sulfonylethylsulfanyl]thiophene-2-carboxylic acid

C10H13NO5S3 — CID 79139769

IUPAC4-[2-(3-amino-3-oxopropyl)sulfonylethylsulfanyl]thiophene-2-carboxylic acid
SMILESNC(=O)CCS(=O)(=O)CCSc1csc(C(=O)O)c1
InChIInChI=1S/C10H13NO5S3/c11-9(12)1-3-19(15,16)4-2-17-7-5-8(10(13)14)18-6-7/h5-6H,1-4H2,(H2,11,12)(H,13,14)
InChIKeyLMHXIMDSHZAEAM-UHFFFAOYSA-N
MW323.42 g/mol
LogP0.83
Rot. Bonds8

About 4-[2-(3-amino-3-oxopropyl)sulfonylethylsulfanyl]thiophene-2-carboxylic acid

4-[2-(3-amino-3-oxopropyl)sulfonylethylsulfanyl]thiophene-2-carboxylic acid (PubChem CID 79139769) has the molecular formula C10H13NO5S3 and a molecular weight of 323.42 g/mol. Its IUPAC name is 4-[2-(3-amino-3-oxopropyl)sulfonylethylsulfanyl]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name4-[2-(3-amino-3-oxopropyl)sulfonylethylsulfanyl]thiophene-2-carboxylic acid
PubChem CID79139769
Molecular FormulaC10H13NO5S3
Molecular Weight323.42 g/mol
Exact Mass323.00
IUPAC Name4-[2-(3-amino-3-oxopropyl)sulfonylethylsulfanyl]thiophene-2-carboxylic acid
SMILESNC(=O)CCS(=O)(=O)CCSc1csc(C(=O)O)c1
InChIInChI=1S/C10H13NO5S3/c11-9(12)1-3-19(15,16)4-2-17-7-5-8(10(13)14)18-6-7/h5-6H,1-4H2,(H2,11,12)(H,13,14)
InChIKeyLMHXIMDSHZAEAM-UHFFFAOYSA-N
XLogP0.83
TPSA114.53 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.42
LogP ≤ 50.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(3-amino-3-oxopropyl)sulfonylethylsulfanyl]thiophene-2-carboxylic acid?
The IUPAC name of 4-[2-(3-amino-3-oxopropyl)sulfonylethylsulfanyl]thiophene-2-carboxylic acid (CID 79139769) is 4-[2-(3-amino-3-oxopropyl)sulfonylethylsulfanyl]thiophene-2-carboxylic acid.
What is the SMILES notation for 4-[2-(3-amino-3-oxopropyl)sulfonylethylsulfanyl]thiophene-2-carboxylic acid?
The canonical SMILES for 4-[2-(3-amino-3-oxopropyl)sulfonylethylsulfanyl]thiophene-2-carboxylic acid is NC(=O)CCS(=O)(=O)CCSc1csc(C(=O)O)c1.
What is the InChIKey of 4-[2-(3-amino-3-oxopropyl)sulfonylethylsulfanyl]thiophene-2-carboxylic acid?
The InChIKey is LMHXIMDSHZAEAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13NO5S3/c11-9(12)1-3-19(15,16)4-2-17-7-5-8(10(13)14)18-6-7/h5-6H,1-4H2,(H2,11,12)(H,13,14).
What are the key properties of 4-[2-(3-amino-3-oxopropyl)sulfonylethylsulfanyl]thiophene-2-carboxylic acid?
4-[2-(3-amino-3-oxopropyl)sulfonylethylsulfanyl]thiophene-2-carboxylic acid has a molecular weight of 323.42 g/mol, XLogP of 0.83, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(3-amino-3-oxopropyl)sulfonylethylsulfanyl]thiophene-2-carboxylic acid is sourced from PubChem (CID 79139769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).