N-ethyl-2-[5-[(1R)-1-hydroxyethyl]-3-nitrothiophen-2-yl]sulfanylacetamide

C10H14N2O4S2 — CID 114234794

IUPACN-ethyl-2-[5-[(1R)-1-hydroxyethyl]-3-nitrothiophen-2-yl]sulfanylacetamide
SMILESCCNC(=O)CSc1sc([C@@H](C)O)cc1[N+](=O)[O-]
InChIInChI=1S/C10H14N2O4S2/c1-3-11-9(14)5-17-10-7(12(15)16)4-8(18-10)6(2)13/h4,6,13H,3,5H2,1-2H3,(H,11,14)/t6-/m1/s1
InChIKeyYOFGDUMTSCMJGP-ZCFIWIBFSA-N
MW290.37 g/mol
LogP1.94
Rot. Bonds6

About N-ethyl-2-[5-[(1R)-1-hydroxyethyl]-3-nitrothiophen-2-yl]sulfanylacetamide

N-ethyl-2-[5-[(1R)-1-hydroxyethyl]-3-nitrothiophen-2-yl]sulfanylacetamide (PubChem CID 114234794) has the molecular formula C10H14N2O4S2 and a molecular weight of 290.37 g/mol. Its IUPAC name is N-ethyl-2-[5-[(1R)-1-hydroxyethyl]-3-nitrothiophen-2-yl]sulfanylacetamide.

Molecular Properties

Compound NameN-ethyl-2-[5-[(1R)-1-hydroxyethyl]-3-nitrothiophen-2-yl]sulfanylacetamide
PubChem CID114234794
Molecular FormulaC10H14N2O4S2
Molecular Weight290.37 g/mol
Exact Mass290.04
IUPAC NameN-ethyl-2-[5-[(1R)-1-hydroxyethyl]-3-nitrothiophen-2-yl]sulfanylacetamide
SMILESCCNC(=O)CSc1sc([C@@H](C)O)cc1[N+](=O)[O-]
InChIInChI=1S/C10H14N2O4S2/c1-3-11-9(14)5-17-10-7(12(15)16)4-8(18-10)6(2)13/h4,6,13H,3,5H2,1-2H3,(H,11,14)/t6-/m1/s1
InChIKeyYOFGDUMTSCMJGP-ZCFIWIBFSA-N
XLogP1.94
TPSA92.47 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.37
LogP ≤ 51.94
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

2-[5-[(1R)-1-hydroxyethyl]-3-nitrothiophen-2-yl]sulfanyl-N-methylacetamide
CID 114232138
(1S)-1-[5-(3-methylbutylsulfanyl)-4-nitrothiophen-2-yl]ethanol
CID 107762251
(1S)-1-(5-methylsulfanyl-4-nitrothiophen-2-yl)ethanol
CID 103942504
3-[5-[(1R)-1-hydroxyethyl]-3-nitrothiophen-2-yl]sulfanylbutan-1-ol
CID 103942547
(1S)-1-[5-(furan-2-ylmethylsulfanyl)-4-nitrothiophen-2-yl]ethanol
CID 103942428
1-(5-cyclohexylsulfanyl-4-nitrothiophen-2-yl)ethanol
CID 112623510
N-ethyl-2-(4-formyl-2-nitrophenyl)sulfanylacetamide
CID 114234644
4-ethyl-3-[5-[(1S)-1-hydroxyethyl]-3-nitrothiophen-2-yl]sulfanyl-1H-1,2,4-triazol-5-one
CID 103942481
(1S)-1-(4-nitro-5-pyridin-4-ylsulfanylthiophen-2-yl)ethanol
CID 103942554
(1R)-1-[5-(4,6-dimethylpyrimidin-2-yl)sulfanyl-4-nitrothiophen-2-yl]ethanol
CID 103942474
(1R)-1-(4-nitro-5-pyridin-4-ylsulfanylthiophen-2-yl)ethanol
CID 103942555
(1S)-1-[5-(1H-imidazol-2-ylsulfanyl)-4-nitrothiophen-2-yl]ethanol
CID 107783427

Frequently Asked Questions

What is the IUPAC name of N-ethyl-2-[5-[(1R)-1-hydroxyethyl]-3-nitrothiophen-2-yl]sulfanylacetamide?
The IUPAC name of N-ethyl-2-[5-[(1R)-1-hydroxyethyl]-3-nitrothiophen-2-yl]sulfanylacetamide (CID 114234794) is N-ethyl-2-[5-[(1R)-1-hydroxyethyl]-3-nitrothiophen-2-yl]sulfanylacetamide.
What is the SMILES notation for N-ethyl-2-[5-[(1R)-1-hydroxyethyl]-3-nitrothiophen-2-yl]sulfanylacetamide?
The canonical SMILES for N-ethyl-2-[5-[(1R)-1-hydroxyethyl]-3-nitrothiophen-2-yl]sulfanylacetamide is CCNC(=O)CSc1sc([C@@H](C)O)cc1[N+](=O)[O-].
What is the InChIKey of N-ethyl-2-[5-[(1R)-1-hydroxyethyl]-3-nitrothiophen-2-yl]sulfanylacetamide?
The InChIKey is YOFGDUMTSCMJGP-ZCFIWIBFSA-N. The full InChI is InChI=1S/C10H14N2O4S2/c1-3-11-9(14)5-17-10-7(12(15)16)4-8(18-10)6(2)13/h4,6,13H,3,5H2,1-2H3,(H,11,14)/t6-/m1/s1.
What are the key properties of N-ethyl-2-[5-[(1R)-1-hydroxyethyl]-3-nitrothiophen-2-yl]sulfanylacetamide?
N-ethyl-2-[5-[(1R)-1-hydroxyethyl]-3-nitrothiophen-2-yl]sulfanylacetamide has a molecular weight of 290.37 g/mol, XLogP of 1.94, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-2-[5-[(1R)-1-hydroxyethyl]-3-nitrothiophen-2-yl]sulfanylacetamide is sourced from PubChem (CID 114234794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).