1-[5-(5-methylpyrimidin-2-yl)sulfanyl-4-nitrothiophen-2-yl]ethanol

C11H11N3O3S2 — CID 112623530

IUPAC1-[5-(5-methylpyrimidin-2-yl)sulfanyl-4-nitrothiophen-2-yl]ethanol
SMILESCc1cnc(Sc2sc(C(C)O)cc2[N+](=O)[O-])nc1
InChIInChI=1S/C11H11N3O3S2/c1-6-4-12-11(13-5-6)19-10-8(14(16)17)3-9(18-10)7(2)15/h3-5,7,15H,1-2H3
InChIKeyHPODXOLMGXOONK-UHFFFAOYSA-N
MW297.36 g/mol
LogP2.96
Rot. Bonds4

About 1-[5-(5-methylpyrimidin-2-yl)sulfanyl-4-nitrothiophen-2-yl]ethanol

1-[5-(5-methylpyrimidin-2-yl)sulfanyl-4-nitrothiophen-2-yl]ethanol (PubChem CID 112623530) has the molecular formula C11H11N3O3S2 and a molecular weight of 297.36 g/mol. Its IUPAC name is 1-[5-(5-methylpyrimidin-2-yl)sulfanyl-4-nitrothiophen-2-yl]ethanol.

Molecular Properties

Compound Name1-[5-(5-methylpyrimidin-2-yl)sulfanyl-4-nitrothiophen-2-yl]ethanol
PubChem CID112623530
Molecular FormulaC11H11N3O3S2
Molecular Weight297.36 g/mol
Exact Mass297.02
IUPAC Name1-[5-(5-methylpyrimidin-2-yl)sulfanyl-4-nitrothiophen-2-yl]ethanol
SMILESCc1cnc(Sc2sc(C(C)O)cc2[N+](=O)[O-])nc1
InChIInChI=1S/C11H11N3O3S2/c1-6-4-12-11(13-5-6)19-10-8(14(16)17)3-9(18-10)7(2)15/h3-5,7,15H,1-2H3
InChIKeyHPODXOLMGXOONK-UHFFFAOYSA-N
XLogP2.96
TPSA89.15 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.36
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

(1R)-1-[5-(4,6-dimethylpyrimidin-2-yl)sulfanyl-4-nitrothiophen-2-yl]ethanol
CID 103942474
(1R)-1-[5-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-4-nitrothiophen-2-yl]ethanol
CID 103942461
(1S)-1-(5-methylsulfanyl-4-nitrothiophen-2-yl)ethanol
CID 103942504
(1S)-1-[4-nitro-5-(1,3-thiazol-2-ylsulfanyl)thiophen-2-yl]ethanol
CID 103942508
(1S)-1-(4-nitro-5-pyridin-4-ylsulfanylthiophen-2-yl)ethanol
CID 103942554
(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
(1R)-1-[5-(2-methylfuran-3-yl)sulfanyl-4-nitrothiophen-2-yl]ethanol
CID 114001149
1-[5-[(3-chloro-2-pyridinyl)sulfanyl]-4-nitrothiophen-2-yl]ethanol
CID 112623535
(1R)-1-(4-nitro-5-thiophen-2-ylsulfanylthiophen-2-yl)ethanol
CID 103942361
3-[5-[(1R)-1-hydroxyethyl]-3-nitrothiophen-2-yl]sulfanylbutan-1-ol
CID 103942547
4-ethyl-3-[5-[(1S)-1-hydroxyethyl]-3-nitrothiophen-2-yl]sulfanyl-1H-1,2,4-triazol-5-one
CID 103942481

Frequently Asked Questions

What is the IUPAC name of 1-[5-(5-methylpyrimidin-2-yl)sulfanyl-4-nitrothiophen-2-yl]ethanol?
The IUPAC name of 1-[5-(5-methylpyrimidin-2-yl)sulfanyl-4-nitrothiophen-2-yl]ethanol (CID 112623530) is 1-[5-(5-methylpyrimidin-2-yl)sulfanyl-4-nitrothiophen-2-yl]ethanol.
What is the SMILES notation for 1-[5-(5-methylpyrimidin-2-yl)sulfanyl-4-nitrothiophen-2-yl]ethanol?
The canonical SMILES for 1-[5-(5-methylpyrimidin-2-yl)sulfanyl-4-nitrothiophen-2-yl]ethanol is Cc1cnc(Sc2sc(C(C)O)cc2[N+](=O)[O-])nc1.
What is the InChIKey of 1-[5-(5-methylpyrimidin-2-yl)sulfanyl-4-nitrothiophen-2-yl]ethanol?
The InChIKey is HPODXOLMGXOONK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11N3O3S2/c1-6-4-12-11(13-5-6)19-10-8(14(16)17)3-9(18-10)7(2)15/h3-5,7,15H,1-2H3.
What are the key properties of 1-[5-(5-methylpyrimidin-2-yl)sulfanyl-4-nitrothiophen-2-yl]ethanol?
1-[5-(5-methylpyrimidin-2-yl)sulfanyl-4-nitrothiophen-2-yl]ethanol has a molecular weight of 297.36 g/mol, XLogP of 2.96, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(5-methylpyrimidin-2-yl)sulfanyl-4-nitrothiophen-2-yl]ethanol is sourced from PubChem (CID 112623530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).