1-[5-[ethyl(2-hydroxyethyl)amino]-4-nitrothiophen-2-yl]ethanol

C10H16N2O4S — CID 112623324

IUPAC1-[5-[ethyl(2-hydroxyethyl)amino]-4-nitrothiophen-2-yl]ethanol
SMILESCCN(CCO)c1sc(C(C)O)cc1[N+](=O)[O-]
InChIInChI=1S/C10H16N2O4S/c1-3-11(4-5-13)10-8(12(15)16)6-9(17-10)7(2)14/h6-7,13-14H,3-5H2,1-2H3
InChIKeyWRQZACPRTIXIAU-UHFFFAOYSA-N
MW260.31 g/mol
LogP1.53
Rot. Bonds6

About 1-[5-[ethyl(2-hydroxyethyl)amino]-4-nitrothiophen-2-yl]ethanol

1-[5-[ethyl(2-hydroxyethyl)amino]-4-nitrothiophen-2-yl]ethanol (PubChem CID 112623324) has the molecular formula C10H16N2O4S and a molecular weight of 260.31 g/mol. Its IUPAC name is 1-[5-[ethyl(2-hydroxyethyl)amino]-4-nitrothiophen-2-yl]ethanol.

Molecular Properties

Compound Name1-[5-[ethyl(2-hydroxyethyl)amino]-4-nitrothiophen-2-yl]ethanol
PubChem CID112623324
Molecular FormulaC10H16N2O4S
Molecular Weight260.31 g/mol
Exact Mass260.08
IUPAC Name1-[5-[ethyl(2-hydroxyethyl)amino]-4-nitrothiophen-2-yl]ethanol
SMILESCCN(CCO)c1sc(C(C)O)cc1[N+](=O)[O-]
InChIInChI=1S/C10H16N2O4S/c1-3-11(4-5-13)10-8(12(15)16)6-9(17-10)7(2)14/h6-7,13-14H,3-5H2,1-2H3
InChIKeyWRQZACPRTIXIAU-UHFFFAOYSA-N
XLogP1.53
TPSA86.84 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.31
LogP ≤ 51.53
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'}

Analyze 1-[5-[ethyl(2-hydroxyethyl)amino]-4-nitrothiophen-2-yl]ethanol 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

3-[ethyl-[5-[(1S)-1-hydroxyethyl]-3-nitrothiophen-2-yl]amino]propanenitrile
CID 113355886
1-[ethyl-[5-[(1S)-1-hydroxyethyl]-3-nitrothiophen-2-yl]amino]-2-methylpropan-2-ol
CID 103942021
(1R)-1-[5-[ethyl(prop-2-ynyl)amino]-4-nitrothiophen-2-yl]ethanol
CID 103942074
1-[5-[bis(2-methylpropyl)amino]-4-nitrothiophen-2-yl]ethanol
CID 115964387
(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
(1R)-1-[5-[cyclopropyl(2-hydroxyethyl)amino]-4-nitrothiophen-2-yl]ethanol
CID 103941727
(1S)-1-[5-[butan-2-yl(ethyl)amino]-4-nitrothiophen-2-yl]ethanol
CID 113355860
5-[[5-[(1R)-1-hydroxyethyl]-3-nitrothiophen-2-yl]-methylamino]pentan-1-ol
CID 107200869
(1S)-1-[5-(N-ethyl-4-methylanilino)-4-nitrothiophen-2-yl]ethanol
CID 103941830
1-[5-[butan-2-yl(methyl)amino]-4-nitrothiophen-2-yl]ethanol
CID 112623295
1-[5-[cyclohexyl(2-hydroxyethyl)amino]-4-nitrothiophen-2-yl]ethanol
CID 115964444

Frequently Asked Questions

What is the IUPAC name of 1-[5-[ethyl(2-hydroxyethyl)amino]-4-nitrothiophen-2-yl]ethanol?
The IUPAC name of 1-[5-[ethyl(2-hydroxyethyl)amino]-4-nitrothiophen-2-yl]ethanol (CID 112623324) is 1-[5-[ethyl(2-hydroxyethyl)amino]-4-nitrothiophen-2-yl]ethanol.
What is the SMILES notation for 1-[5-[ethyl(2-hydroxyethyl)amino]-4-nitrothiophen-2-yl]ethanol?
The canonical SMILES for 1-[5-[ethyl(2-hydroxyethyl)amino]-4-nitrothiophen-2-yl]ethanol is CCN(CCO)c1sc(C(C)O)cc1[N+](=O)[O-].
What is the InChIKey of 1-[5-[ethyl(2-hydroxyethyl)amino]-4-nitrothiophen-2-yl]ethanol?
The InChIKey is WRQZACPRTIXIAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16N2O4S/c1-3-11(4-5-13)10-8(12(15)16)6-9(17-10)7(2)14/h6-7,13-14H,3-5H2,1-2H3.
What are the key properties of 1-[5-[ethyl(2-hydroxyethyl)amino]-4-nitrothiophen-2-yl]ethanol?
1-[5-[ethyl(2-hydroxyethyl)amino]-4-nitrothiophen-2-yl]ethanol has a molecular weight of 260.31 g/mol, XLogP of 1.53, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[ethyl(2-hydroxyethyl)amino]-4-nitrothiophen-2-yl]ethanol is sourced from PubChem (CID 112623324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).