1-(4-nitro-5-pyrazin-2-ylsulfanylthiophen-2-yl)ethanone

C10H7N3O3S2 — CID 112623231

IUPAC1-(4-nitro-5-pyrazin-2-ylsulfanylthiophen-2-yl)ethanone
SMILESCC(=O)c1cc([N+](=O)[O-])c(Sc2cnccn2)s1
InChIInChI=1S/C10H7N3O3S2/c1-6(14)8-4-7(13(15)16)10(17-8)18-9-5-11-2-3-12-9/h2-5H,1H3
InChIKeyGUMDVMJYCIUOFV-UHFFFAOYSA-N
MW281.32 g/mol
LogP2.80
Rot. Bonds4

About 1-(4-nitro-5-pyrazin-2-ylsulfanylthiophen-2-yl)ethanone

1-(4-nitro-5-pyrazin-2-ylsulfanylthiophen-2-yl)ethanone (PubChem CID 112623231) has the molecular formula C10H7N3O3S2 and a molecular weight of 281.32 g/mol. Its IUPAC name is 1-(4-nitro-5-pyrazin-2-ylsulfanylthiophen-2-yl)ethanone.

Molecular Properties

Compound Name1-(4-nitro-5-pyrazin-2-ylsulfanylthiophen-2-yl)ethanone
PubChem CID112623231
Molecular FormulaC10H7N3O3S2
Molecular Weight281.32 g/mol
Exact Mass280.99
IUPAC Name1-(4-nitro-5-pyrazin-2-ylsulfanylthiophen-2-yl)ethanone
SMILESCC(=O)c1cc([N+](=O)[O-])c(Sc2cnccn2)s1
InChIInChI=1S/C10H7N3O3S2/c1-6(14)8-4-7(13(15)16)10(17-8)18-9-5-11-2-3-12-9/h2-5H,1H3
InChIKeyGUMDVMJYCIUOFV-UHFFFAOYSA-N
XLogP2.80
TPSA85.99 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.32
LogP ≤ 52.80
H-Bond Donors ≤ 50
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

1-[5-[(5-chloro-2-pyridinyl)sulfanyl]-4-nitrothiophen-2-yl]ethanone
CID 112623238
1-[5-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]-4-nitrothiophen-2-yl]ethanone
CID 113431735
1-(4-nitro-5-propan-2-ylsulfanylthiophen-2-yl)ethanone
CID 112623217
1-[5-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]-4-nitrothiophen-2-yl]ethanone
CID 103525445
3-(5-acetyl-3-nitrothiophen-2-yl)sulfanyl-2-methyl-1H-1,2,4-triazine-5,6-dione
CID 107786108
5-nitro-6-pyrazin-2-ylsulfanylpyridine-3-carboxylic acid
CID 81438978
methyl 2-fluoro-4-nitro-5-pyrazin-2-ylsulfanylbenzoate
CID 104700224
methyl 5-[(3,5-dichloro-4-pyridinyl)sulfanyl]-4-nitrothiophene-2-carboxylate
CID 46932421
1-(4-nitro-5-propan-2-yloxythiophen-2-yl)ethanone
CID 15637299
2-[(6-chloro-3-nitro-2-pyridinyl)sulfanyl]pyrazine
CID 63380617
1-(4-methyl-5-nitro-2-pyridinyl)ethanone
CID 59855834
1-(5-cyclobutyloxy-4-nitrothiophen-2-yl)ethanone
CID 112623170

Frequently Asked Questions

What is the IUPAC name of 1-(4-nitro-5-pyrazin-2-ylsulfanylthiophen-2-yl)ethanone?
The IUPAC name of 1-(4-nitro-5-pyrazin-2-ylsulfanylthiophen-2-yl)ethanone (CID 112623231) is 1-(4-nitro-5-pyrazin-2-ylsulfanylthiophen-2-yl)ethanone.
What is the SMILES notation for 1-(4-nitro-5-pyrazin-2-ylsulfanylthiophen-2-yl)ethanone?
The canonical SMILES for 1-(4-nitro-5-pyrazin-2-ylsulfanylthiophen-2-yl)ethanone is CC(=O)c1cc([N+](=O)[O-])c(Sc2cnccn2)s1.
What is the InChIKey of 1-(4-nitro-5-pyrazin-2-ylsulfanylthiophen-2-yl)ethanone?
The InChIKey is GUMDVMJYCIUOFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7N3O3S2/c1-6(14)8-4-7(13(15)16)10(17-8)18-9-5-11-2-3-12-9/h2-5H,1H3.
What are the key properties of 1-(4-nitro-5-pyrazin-2-ylsulfanylthiophen-2-yl)ethanone?
1-(4-nitro-5-pyrazin-2-ylsulfanylthiophen-2-yl)ethanone has a molecular weight of 281.32 g/mol, XLogP of 2.80, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-nitro-5-pyrazin-2-ylsulfanylthiophen-2-yl)ethanone is sourced from PubChem (CID 112623231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).