2-[(2-nitrophenyl)sulfanylamino]pent-4-ynoic acid

C11H10N2O4S — CID 117059558

IUPAC2-[(2-nitrophenyl)sulfanylamino]pent-4-ynoic acid
SMILESC#CCC(NSc1ccccc1[N+](=O)[O-])C(=O)O
InChIInChI=1S/C11H10N2O4S/c1-2-5-8(11(14)15)12-18-10-7-4-3-6-9(10)13(16)17/h1,3-4,6-8,12H,5H2,(H,14,15)
InChIKeyOHODFURMGKVXFD-UHFFFAOYSA-N
MW266.28 g/mol
LogP1.67
Rot. Bonds6

About 2-[(2-nitrophenyl)sulfanylamino]pent-4-ynoic acid

2-[(2-nitrophenyl)sulfanylamino]pent-4-ynoic acid (PubChem CID 117059558) has the molecular formula C11H10N2O4S and a molecular weight of 266.28 g/mol. Its IUPAC name is 2-[(2-nitrophenyl)sulfanylamino]pent-4-ynoic acid.

Molecular Properties

Compound Name2-[(2-nitrophenyl)sulfanylamino]pent-4-ynoic acid
PubChem CID117059558
Molecular FormulaC11H10N2O4S
Molecular Weight266.28 g/mol
Exact Mass266.04
IUPAC Name2-[(2-nitrophenyl)sulfanylamino]pent-4-ynoic acid
SMILESC#CCC(NSc1ccccc1[N+](=O)[O-])C(=O)O
InChIInChI=1S/C11H10N2O4S/c1-2-5-8(11(14)15)12-18-10-7-4-3-6-9(10)13(16)17/h1,3-4,6-8,12H,5H2,(H,14,15)
InChIKeyOHODFURMGKVXFD-UHFFFAOYSA-N
XLogP1.67
TPSA92.47 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.28
LogP ≤ 51.67
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'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 2-[(2-nitrophenyl)sulfanylamino]pent-4-ynoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2R)-4-methyl-2-[(2-nitrophenyl)sulfanylamino]pentanoic acid
CID 92860184
(2R)-4-methoxy-2-[(2-nitrophenyl)sulfanylamino]-4-oxobutanoic acid
CID 134990739
(2R)-4-methylsulfanyl-2-[(2-nitrophenyl)sulfanylamino]butanoic acid
CID 129360518
(2S)-5-methoxy-2-[(2-nitrophenyl)sulfanylamino]-5-oxopentanoic acid
CID 71404794
(2S,3S)-3-hydroxy-2-[(2-nitrophenyl)sulfanylamino]-3-phenylpropanoic acid
CID 40539757
(2R)-3-(4-hydroxyphenyl)-2-[(2-nitrophenyl)sulfanylamino]propanoate
CID 6945385
N-(2-nitrophenyl)sulfanylpropanamide
CID 134920516
(2S)-3-hydroxy-3-(4-hydroxyphenyl)-2-[(2-nitrophenyl)sulfanylamino]propanoic acid
CID 140979684
tert-butyl N-(2-nitrophenyl)sulfanylcarbamate
CID 145201924
2-(5-cyano-2-nitroanilino)pent-4-ynoic acid
CID 104713069
S-(2-nitrophenyl) benzenecarbothioate
CID 88807973
N-cyclohexylcyclohexanamine;(2R)-2-[(2-nitrophenyl)sulfanylamino]propanoic acid
CID 133126775

Frequently Asked Questions

What is the IUPAC name of 2-[(2-nitrophenyl)sulfanylamino]pent-4-ynoic acid?
The IUPAC name of 2-[(2-nitrophenyl)sulfanylamino]pent-4-ynoic acid (CID 117059558) is 2-[(2-nitrophenyl)sulfanylamino]pent-4-ynoic acid.
What is the SMILES notation for 2-[(2-nitrophenyl)sulfanylamino]pent-4-ynoic acid?
The canonical SMILES for 2-[(2-nitrophenyl)sulfanylamino]pent-4-ynoic acid is C#CCC(NSc1ccccc1[N+](=O)[O-])C(=O)O.
What is the InChIKey of 2-[(2-nitrophenyl)sulfanylamino]pent-4-ynoic acid?
The InChIKey is OHODFURMGKVXFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10N2O4S/c1-2-5-8(11(14)15)12-18-10-7-4-3-6-9(10)13(16)17/h1,3-4,6-8,12H,5H2,(H,14,15).
What are the key properties of 2-[(2-nitrophenyl)sulfanylamino]pent-4-ynoic acid?
2-[(2-nitrophenyl)sulfanylamino]pent-4-ynoic acid has a molecular weight of 266.28 g/mol, XLogP of 1.67, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-nitrophenyl)sulfanylamino]pent-4-ynoic acid is sourced from PubChem (CID 117059558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).