3-[[5-(1-hydroxyethyl)-3-nitrothiophen-2-yl]-methylamino]-N,2-dimethylpropanamide

C12H19N3O4S — CID 106916389

IUPAC3-[[5-(1-hydroxyethyl)-3-nitrothiophen-2-yl]-methylamino]-N,2-dimethylpropanamide
SMILESCNC(=O)C(C)CN(C)c1sc(C(C)O)cc1[N+](=O)[O-]
InChIInChI=1S/C12H19N3O4S/c1-7(11(17)13-3)6-14(4)12-9(15(18)19)5-10(20-12)8(2)16/h5,7-8,16H,6H2,1-4H3,(H,13,17)
InChIKeySHIXCVWLADVQFH-UHFFFAOYSA-N
MW301.37 g/mol
LogP1.53
Rot. Bonds6

About 3-[[5-(1-hydroxyethyl)-3-nitrothiophen-2-yl]-methylamino]-N,2-dimethylpropanamide

3-[[5-(1-hydroxyethyl)-3-nitrothiophen-2-yl]-methylamino]-N,2-dimethylpropanamide (PubChem CID 106916389) has the molecular formula C12H19N3O4S and a molecular weight of 301.37 g/mol. Its IUPAC name is 3-[[5-(1-hydroxyethyl)-3-nitrothiophen-2-yl]-methylamino]-N,2-dimethylpropanamide.

Molecular Properties

Compound Name3-[[5-(1-hydroxyethyl)-3-nitrothiophen-2-yl]-methylamino]-N,2-dimethylpropanamide
PubChem CID106916389
Molecular FormulaC12H19N3O4S
Molecular Weight301.37 g/mol
Exact Mass301.11
IUPAC Name3-[[5-(1-hydroxyethyl)-3-nitrothiophen-2-yl]-methylamino]-N,2-dimethylpropanamide
SMILESCNC(=O)C(C)CN(C)c1sc(C(C)O)cc1[N+](=O)[O-]
InChIInChI=1S/C12H19N3O4S/c1-7(11(17)13-3)6-14(4)12-9(15(18)19)5-10(20-12)8(2)16/h5,7-8,16H,6H2,1-4H3,(H,13,17)
InChIKeySHIXCVWLADVQFH-UHFFFAOYSA-N
XLogP1.53
TPSA95.71 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.37
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'}

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Related Compounds

1-[5-[methyl(2,2,2-trifluoroethyl)amino]-4-nitrothiophen-2-yl]ethanol
CID 112623322
(1S)-1-[5-[methyl(prop-2-enyl)amino]-4-nitrothiophen-2-yl]ethanol
CID 103942077
1-[5-[bis(2-methylpropyl)amino]-4-nitrothiophen-2-yl]ethanol
CID 115964387
5-[[5-[(1R)-1-hydroxyethyl]-3-nitrothiophen-2-yl]-methylamino]pentan-1-ol
CID 107200869
1-[5-[butan-2-yl(methyl)amino]-4-nitrothiophen-2-yl]ethanol
CID 112623295
1-[5-[[1-(dimethylamino)cyclobutyl]methyl-methylamino]-4-nitrothiophen-2-yl]ethanol
CID 105415699
(1R)-1-[5-[2-ethoxyethyl(methyl)amino]-4-nitrothiophen-2-yl]ethanol
CID 103942057
(1R)-1-[5-[methyl(3-methylbutan-2-yl)amino]-4-nitrothiophen-2-yl]ethanol
CID 103941532
(1S)-1-[5-[methyl(3-methylbutan-2-yl)amino]-4-nitrothiophen-2-yl]ethanol
CID 113355868
3-[[[5-[(1R)-1-hydroxyethyl]-3-nitrothiophen-2-yl]-methylamino]methyl]cyclobutan-1-ol
CID 103941994
(2R)-3-(5-bromo-N-methyl-2-nitroanilino)-N,2-dimethylpropanamide
CID 97231120
1-[5-[methyl(2-pyridin-2-ylethyl)amino]-4-nitrothiophen-2-yl]ethanol
CID 115964368

Frequently Asked Questions

What is the IUPAC name of 3-[[5-(1-hydroxyethyl)-3-nitrothiophen-2-yl]-methylamino]-N,2-dimethylpropanamide?
The IUPAC name of 3-[[5-(1-hydroxyethyl)-3-nitrothiophen-2-yl]-methylamino]-N,2-dimethylpropanamide (CID 106916389) is 3-[[5-(1-hydroxyethyl)-3-nitrothiophen-2-yl]-methylamino]-N,2-dimethylpropanamide.
What is the SMILES notation for 3-[[5-(1-hydroxyethyl)-3-nitrothiophen-2-yl]-methylamino]-N,2-dimethylpropanamide?
The canonical SMILES for 3-[[5-(1-hydroxyethyl)-3-nitrothiophen-2-yl]-methylamino]-N,2-dimethylpropanamide is CNC(=O)C(C)CN(C)c1sc(C(C)O)cc1[N+](=O)[O-].
What is the InChIKey of 3-[[5-(1-hydroxyethyl)-3-nitrothiophen-2-yl]-methylamino]-N,2-dimethylpropanamide?
The InChIKey is SHIXCVWLADVQFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3O4S/c1-7(11(17)13-3)6-14(4)12-9(15(18)19)5-10(20-12)8(2)16/h5,7-8,16H,6H2,1-4H3,(H,13,17).
What are the key properties of 3-[[5-(1-hydroxyethyl)-3-nitrothiophen-2-yl]-methylamino]-N,2-dimethylpropanamide?
3-[[5-(1-hydroxyethyl)-3-nitrothiophen-2-yl]-methylamino]-N,2-dimethylpropanamide has a molecular weight of 301.37 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 3-[[5-(1-hydroxyethyl)-3-nitrothiophen-2-yl]-methylamino]-N,2-dimethylpropanamide is sourced from PubChem (CID 106916389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).