2-[5-[(1R)-1-hydroxyethyl]-3-nitrothiophen-2-yl]sulfanyl-N-methylacetamide

C9H12N2O4S2 — CID 114232138

IUPAC2-[5-[(1R)-1-hydroxyethyl]-3-nitrothiophen-2-yl]sulfanyl-N-methylacetamide
SMILESCNC(=O)CSc1sc([C@@H](C)O)cc1[N+](=O)[O-]
InChIInChI=1S/C9H12N2O4S2/c1-5(12)7-3-6(11(14)15)9(17-7)16-4-8(13)10-2/h3,5,12H,4H2,1-2H3,(H,10,13)/t5-/m1/s1
InChIKeyISQUQBZENIMWSW-RXMQYKEDSA-N
MW276.34 g/mol
LogP1.55
Rot. Bonds5

About 2-[5-[(1R)-1-hydroxyethyl]-3-nitrothiophen-2-yl]sulfanyl-N-methylacetamide

2-[5-[(1R)-1-hydroxyethyl]-3-nitrothiophen-2-yl]sulfanyl-N-methylacetamide (PubChem CID 114232138) has the molecular formula C9H12N2O4S2 and a molecular weight of 276.34 g/mol. Its IUPAC name is 2-[5-[(1R)-1-hydroxyethyl]-3-nitrothiophen-2-yl]sulfanyl-N-methylacetamide.

Molecular Properties

Compound Name2-[5-[(1R)-1-hydroxyethyl]-3-nitrothiophen-2-yl]sulfanyl-N-methylacetamide
PubChem CID114232138
Molecular FormulaC9H12N2O4S2
Molecular Weight276.34 g/mol
Exact Mass276.02
IUPAC Name2-[5-[(1R)-1-hydroxyethyl]-3-nitrothiophen-2-yl]sulfanyl-N-methylacetamide
SMILESCNC(=O)CSc1sc([C@@H](C)O)cc1[N+](=O)[O-]
InChIInChI=1S/C9H12N2O4S2/c1-5(12)7-3-6(11(14)15)9(17-7)16-4-8(13)10-2/h3,5,12H,4H2,1-2H3,(H,10,13)/t5-/m1/s1
InChIKeyISQUQBZENIMWSW-RXMQYKEDSA-N
XLogP1.55
TPSA92.47 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.34
LogP ≤ 51.55
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

N-ethyl-2-[5-[(1R)-1-hydroxyethyl]-3-nitrothiophen-2-yl]sulfanylacetamide
CID 114234794
(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
(1R)-1-(4-nitro-5-pyridin-4-ylsulfanylthiophen-2-yl)ethanol
CID 103942555
(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
(1S)-1-[5-(1H-imidazol-2-ylsulfanyl)-4-nitrothiophen-2-yl]ethanol
CID 107783427
3-[[5-(1-hydroxyethyl)-3-nitrothiophen-2-yl]-methylamino]-N,2-dimethylpropanamide
CID 106916389
1-[5-(5-methylpyrimidin-2-yl)sulfanyl-4-nitrothiophen-2-yl]ethanol
CID 112623530

Frequently Asked Questions

What is the IUPAC name of 2-[5-[(1R)-1-hydroxyethyl]-3-nitrothiophen-2-yl]sulfanyl-N-methylacetamide?
The IUPAC name of 2-[5-[(1R)-1-hydroxyethyl]-3-nitrothiophen-2-yl]sulfanyl-N-methylacetamide (CID 114232138) is 2-[5-[(1R)-1-hydroxyethyl]-3-nitrothiophen-2-yl]sulfanyl-N-methylacetamide.
What is the SMILES notation for 2-[5-[(1R)-1-hydroxyethyl]-3-nitrothiophen-2-yl]sulfanyl-N-methylacetamide?
The canonical SMILES for 2-[5-[(1R)-1-hydroxyethyl]-3-nitrothiophen-2-yl]sulfanyl-N-methylacetamide is CNC(=O)CSc1sc([C@@H](C)O)cc1[N+](=O)[O-].
What is the InChIKey of 2-[5-[(1R)-1-hydroxyethyl]-3-nitrothiophen-2-yl]sulfanyl-N-methylacetamide?
The InChIKey is ISQUQBZENIMWSW-RXMQYKEDSA-N. The full InChI is InChI=1S/C9H12N2O4S2/c1-5(12)7-3-6(11(14)15)9(17-7)16-4-8(13)10-2/h3,5,12H,4H2,1-2H3,(H,10,13)/t5-/m1/s1.
What are the key properties of 2-[5-[(1R)-1-hydroxyethyl]-3-nitrothiophen-2-yl]sulfanyl-N-methylacetamide?
2-[5-[(1R)-1-hydroxyethyl]-3-nitrothiophen-2-yl]sulfanyl-N-methylacetamide has a molecular weight of 276.34 g/mol, XLogP of 1.55, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[(1R)-1-hydroxyethyl]-3-nitrothiophen-2-yl]sulfanyl-N-methylacetamide is sourced from PubChem (CID 114232138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).