2-[butyl-[5-(1-hydroxyethyl)-3-nitrothiophen-2-yl]amino]acetamide

C12H19N3O4S — CID 115964457

IUPAC2-[butyl-[5-(1-hydroxyethyl)-3-nitrothiophen-2-yl]amino]acetamide
SMILESCCCCN(CC(N)=O)c1sc(C(C)O)cc1[N+](=O)[O-]
InChIInChI=1S/C12H19N3O4S/c1-3-4-5-14(7-11(13)17)12-9(15(18)19)6-10(20-12)8(2)16/h6,8,16H,3-5,7H2,1-2H3,(H2,13,17)
InChIKeyKWQPQSQHUHEXRE-UHFFFAOYSA-N
MW301.37 g/mol
LogP1.80
Rot. Bonds8

About 2-[butyl-[5-(1-hydroxyethyl)-3-nitrothiophen-2-yl]amino]acetamide

2-[butyl-[5-(1-hydroxyethyl)-3-nitrothiophen-2-yl]amino]acetamide (PubChem CID 115964457) has the molecular formula C12H19N3O4S and a molecular weight of 301.37 g/mol. Its IUPAC name is 2-[butyl-[5-(1-hydroxyethyl)-3-nitrothiophen-2-yl]amino]acetamide.

Molecular Properties

Compound Name2-[butyl-[5-(1-hydroxyethyl)-3-nitrothiophen-2-yl]amino]acetamide
PubChem CID115964457
Molecular FormulaC12H19N3O4S
Molecular Weight301.37 g/mol
Exact Mass301.11
IUPAC Name2-[butyl-[5-(1-hydroxyethyl)-3-nitrothiophen-2-yl]amino]acetamide
SMILESCCCCN(CC(N)=O)c1sc(C(C)O)cc1[N+](=O)[O-]
InChIInChI=1S/C12H19N3O4S/c1-3-4-5-14(7-11(13)17)12-9(15(18)19)6-10(20-12)8(2)16/h6,8,16H,3-5,7H2,1-2H3,(H2,13,17)
InChIKeyKWQPQSQHUHEXRE-UHFFFAOYSA-N
XLogP1.80
TPSA109.70 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.37
LogP ≤ 51.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

1-[5-[ethyl(2-hydroxyethyl)amino]-4-nitrothiophen-2-yl]ethanol
CID 112623324
1-[5-[bis(2-methylpropyl)amino]-4-nitrothiophen-2-yl]ethanol
CID 115964387
3-[ethyl-[5-[(1S)-1-hydroxyethyl]-3-nitrothiophen-2-yl]amino]propanenitrile
CID 113355886
(1R)-1-[5-[ethyl(prop-2-ynyl)amino]-4-nitrothiophen-2-yl]ethanol
CID 103942074
1-[ethyl-[5-[(1S)-1-hydroxyethyl]-3-nitrothiophen-2-yl]amino]-2-methylpropan-2-ol
CID 103942021
1-[5-[butan-2-yl(methyl)amino]-4-nitrothiophen-2-yl]ethanol
CID 112623295
(1S)-1-[5-[butan-2-yl(ethyl)amino]-4-nitrothiophen-2-yl]ethanol
CID 113355860
(1S)-1-[5-[cyclobutylmethyl(ethyl)amino]-4-nitrothiophen-2-yl]ethanol
CID 107399708
(1R)-1-[5-[cyclobutylmethyl(ethyl)amino]-4-nitrothiophen-2-yl]ethanol
CID 107399669
(1S)-1-[5-(N-ethyl-4-methylanilino)-4-nitrothiophen-2-yl]ethanol
CID 103941830
5-[[5-[(1R)-1-hydroxyethyl]-3-nitrothiophen-2-yl]-methylamino]pentan-1-ol
CID 107200869
(1R)-1-[5-[2-ethoxyethyl(methyl)amino]-4-nitrothiophen-2-yl]ethanol
CID 103942057

Frequently Asked Questions

What is the IUPAC name of 2-[butyl-[5-(1-hydroxyethyl)-3-nitrothiophen-2-yl]amino]acetamide?
The IUPAC name of 2-[butyl-[5-(1-hydroxyethyl)-3-nitrothiophen-2-yl]amino]acetamide (CID 115964457) is 2-[butyl-[5-(1-hydroxyethyl)-3-nitrothiophen-2-yl]amino]acetamide.
What is the SMILES notation for 2-[butyl-[5-(1-hydroxyethyl)-3-nitrothiophen-2-yl]amino]acetamide?
The canonical SMILES for 2-[butyl-[5-(1-hydroxyethyl)-3-nitrothiophen-2-yl]amino]acetamide is CCCCN(CC(N)=O)c1sc(C(C)O)cc1[N+](=O)[O-].
What is the InChIKey of 2-[butyl-[5-(1-hydroxyethyl)-3-nitrothiophen-2-yl]amino]acetamide?
The InChIKey is KWQPQSQHUHEXRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3O4S/c1-3-4-5-14(7-11(13)17)12-9(15(18)19)6-10(20-12)8(2)16/h6,8,16H,3-5,7H2,1-2H3,(H2,13,17).
What are the key properties of 2-[butyl-[5-(1-hydroxyethyl)-3-nitrothiophen-2-yl]amino]acetamide?
2-[butyl-[5-(1-hydroxyethyl)-3-nitrothiophen-2-yl]amino]acetamide has a molecular weight of 301.37 g/mol, XLogP of 1.80, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[butyl-[5-(1-hydroxyethyl)-3-nitrothiophen-2-yl]amino]acetamide is sourced from PubChem (CID 115964457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).