2-[(5-nitrothiophene-3-carbonyl)amino]hexanoic acid

C11H14N2O5S — CID 60811563

IUPAC2-[(5-nitrothiophene-3-carbonyl)amino]hexanoic acid
SMILESCCCCC(NC(=O)c1csc([N+](=O)[O-])c1)C(=O)O
InChIInChI=1S/C11H14N2O5S/c1-2-3-4-8(11(15)16)12-10(14)7-5-9(13(17)18)19-6-7/h5-6,8H,2-4H2,1H3,(H,12,14)(H,15,16)
InChIKeyHXKLEGWXSGEMTP-UHFFFAOYSA-N
MW286.31 g/mol
LogP2.03
Rot. Bonds7

About 2-[(5-nitrothiophene-3-carbonyl)amino]hexanoic acid

2-[(5-nitrothiophene-3-carbonyl)amino]hexanoic acid (PubChem CID 60811563) has the molecular formula C11H14N2O5S and a molecular weight of 286.31 g/mol. Its IUPAC name is 2-[(5-nitrothiophene-3-carbonyl)amino]hexanoic acid.

Molecular Properties

Compound Name2-[(5-nitrothiophene-3-carbonyl)amino]hexanoic acid
PubChem CID60811563
Molecular FormulaC11H14N2O5S
Molecular Weight286.31 g/mol
Exact Mass286.06
IUPAC Name2-[(5-nitrothiophene-3-carbonyl)amino]hexanoic acid
SMILESCCCCC(NC(=O)c1csc([N+](=O)[O-])c1)C(=O)O
InChIInChI=1S/C11H14N2O5S/c1-2-3-4-8(11(15)16)12-10(14)7-5-9(13(17)18)19-6-7/h5-6,8H,2-4H2,1H3,(H,12,14)(H,15,16)
InChIKeyHXKLEGWXSGEMTP-UHFFFAOYSA-N
XLogP2.03
TPSA109.54 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.31
LogP ≤ 52.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-methoxy-2-[(5-nitrothiophene-3-carbonyl)amino]butanoic acid
CID 62479844
(2S)-5-methoxy-2-[(5-nitrothiophene-3-carbonyl)amino]-5-oxopentanoic acid
CID 107820184
3,3-dimethyl-2-[(5-nitrothiophene-3-carbonyl)amino]butanoic acid
CID 60811437
4-[[(1S)-1-carboxypentyl]carbamoyl]benzoic acid
CID 120615746
2-[(3-chlorobenzoyl)amino]hexanoic acid
CID 43386912
2-[(5-chloro-2-nitrobenzoyl)amino]hexanoic acid
CID 43386973
5-nitro-N-(propan-2-ylcarbamoyl)thiophene-3-carboxamide
CID 23959647
(2S)-2-[[2-(4-nitrophenyl)acetyl]amino]hexanoic acid
CID 107143905
(2S)-2-[[2-(2-nitrophenoxy)acetyl]amino]hexanoic acid
CID 120614484
(2R)-2-[(5-iodothiophene-3-carbonyl)amino]hexanedioic acid
CID 107831442
2-[[4-(phenylcarbamoyl)benzoyl]amino]hexanoic acid
CID 120537960
(2S)-2-[[3-(dimethylcarbamoyl)benzoyl]amino]hexanoic acid
CID 120614981

Frequently Asked Questions

What is the IUPAC name of 2-[(5-nitrothiophene-3-carbonyl)amino]hexanoic acid?
The IUPAC name of 2-[(5-nitrothiophene-3-carbonyl)amino]hexanoic acid (CID 60811563) is 2-[(5-nitrothiophene-3-carbonyl)amino]hexanoic acid.
What is the SMILES notation for 2-[(5-nitrothiophene-3-carbonyl)amino]hexanoic acid?
The canonical SMILES for 2-[(5-nitrothiophene-3-carbonyl)amino]hexanoic acid is CCCCC(NC(=O)c1csc([N+](=O)[O-])c1)C(=O)O.
What is the InChIKey of 2-[(5-nitrothiophene-3-carbonyl)amino]hexanoic acid?
The InChIKey is HXKLEGWXSGEMTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N2O5S/c1-2-3-4-8(11(15)16)12-10(14)7-5-9(13(17)18)19-6-7/h5-6,8H,2-4H2,1H3,(H,12,14)(H,15,16).
What are the key properties of 2-[(5-nitrothiophene-3-carbonyl)amino]hexanoic acid?
2-[(5-nitrothiophene-3-carbonyl)amino]hexanoic acid has a molecular weight of 286.31 g/mol, XLogP of 2.03, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-nitrothiophene-3-carbonyl)amino]hexanoic acid is sourced from PubChem (CID 60811563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).