8-[(5-methylsulfonylthiophene-3-carbonyl)amino]octanoic acid

C14H21NO5S2 — CID 120689510

IUPAC8-[(5-methylsulfonylthiophene-3-carbonyl)amino]octanoic acid
SMILESCS(=O)(=O)c1cc(C(=O)NCCCCCCCC(=O)O)cs1
InChIInChI=1S/C14H21NO5S2/c1-22(19,20)13-9-11(10-21-13)14(18)15-8-6-4-2-3-5-7-12(16)17/h9-10H,2-8H2,1H3,(H,15,18)(H,16,17)
InChIKeyHOHCTRJJQDZLSC-UHFFFAOYSA-N
MW347.46 g/mol
LogP2.31
Rot. Bonds10

About 8-[(5-methylsulfonylthiophene-3-carbonyl)amino]octanoic acid

8-[(5-methylsulfonylthiophene-3-carbonyl)amino]octanoic acid (PubChem CID 120689510) has the molecular formula C14H21NO5S2 and a molecular weight of 347.46 g/mol. Its IUPAC name is 8-[(5-methylsulfonylthiophene-3-carbonyl)amino]octanoic acid.

Molecular Properties

Compound Name8-[(5-methylsulfonylthiophene-3-carbonyl)amino]octanoic acid
PubChem CID120689510
Molecular FormulaC14H21NO5S2
Molecular Weight347.46 g/mol
Exact Mass347.09
IUPAC Name8-[(5-methylsulfonylthiophene-3-carbonyl)amino]octanoic acid
SMILESCS(=O)(=O)c1cc(C(=O)NCCCCCCCC(=O)O)cs1
InChIInChI=1S/C14H21NO5S2/c1-22(19,20)13-9-11(10-21-13)14(18)15-8-6-4-2-3-5-7-12(16)17/h9-10H,2-8H2,1H3,(H,15,18)(H,16,17)
InChIKeyHOHCTRJJQDZLSC-UHFFFAOYSA-N
XLogP2.31
TPSA100.54 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.46
LogP ≤ 52.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-[(5-sulfamoylthiophene-3-carbonyl)amino]pentanoic acid
CID 119235236
6-[[3,5-bis(5-carboxypentylcarbamoyl)benzoyl]amino]hexanoic acid
CID 71378278
4-(hexylcarbamoyl)thiophene-2-sulfonyl chloride
CID 65397268
5-[(3-methylsulfonylbenzoyl)amino]pentanoic acid
CID 62033959
3-methyl-4-[(5-methylsulfonylthiophene-3-carbonyl)amino]butanoic acid
CID 120689713
2-methyl-3-[(5-methylsulfonylthiophene-3-carbonyl)amino]propanoic acid
CID 120687505
4-(pentylcarbamoyl)thiophene-2-sulfonyl chloride
CID 65368999
7-[(4-ethyl-3-methylsulfonylbenzoyl)amino]heptanoic acid
CID 120524109
6-[[2-(methanesulfonamido)-1,3-thiazole-4-carbonyl]amino]hexanoic acid
CID 39182547
7-[(3,4-dimethyl-5-sulfamoylbenzoyl)amino]heptanoic acid
CID 119227574
4-[(5-methylsulfonylthiophene-3-carbonyl)amino]-4-phenylbutanoic acid
CID 120686328
7-[(2-methyl-1,3-thiazole-4-carbonyl)amino]heptanoic acid
CID 65199802

Frequently Asked Questions

What is the IUPAC name of 8-[(5-methylsulfonylthiophene-3-carbonyl)amino]octanoic acid?
The IUPAC name of 8-[(5-methylsulfonylthiophene-3-carbonyl)amino]octanoic acid (CID 120689510) is 8-[(5-methylsulfonylthiophene-3-carbonyl)amino]octanoic acid.
What is the SMILES notation for 8-[(5-methylsulfonylthiophene-3-carbonyl)amino]octanoic acid?
The canonical SMILES for 8-[(5-methylsulfonylthiophene-3-carbonyl)amino]octanoic acid is CS(=O)(=O)c1cc(C(=O)NCCCCCCCC(=O)O)cs1.
What is the InChIKey of 8-[(5-methylsulfonylthiophene-3-carbonyl)amino]octanoic acid?
The InChIKey is HOHCTRJJQDZLSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO5S2/c1-22(19,20)13-9-11(10-21-13)14(18)15-8-6-4-2-3-5-7-12(16)17/h9-10H,2-8H2,1H3,(H,15,18)(H,16,17).
What are the key properties of 8-[(5-methylsulfonylthiophene-3-carbonyl)amino]octanoic acid?
8-[(5-methylsulfonylthiophene-3-carbonyl)amino]octanoic acid has a molecular weight of 347.46 g/mol, XLogP of 2.31, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(5-methylsulfonylthiophene-3-carbonyl)amino]octanoic acid is sourced from PubChem (CID 120689510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).