1-[5-[(5-chloro-2-pyridinyl)sulfanyl]-4-nitrothiophen-2-yl]ethanone

C11H7ClN2O3S2 — CID 112623238

IUPAC1-[5-[(5-chloro-2-pyridinyl)sulfanyl]-4-nitrothiophen-2-yl]ethanone
SMILESCC(=O)c1cc([N+](=O)[O-])c(Sc2ccc(Cl)cn2)s1
InChIInChI=1S/C11H7ClN2O3S2/c1-6(15)9-4-8(14(16)17)11(18-9)19-10-3-2-7(12)5-13-10/h2-5H,1H3
InChIKeyMXGXMPSGKLLZIC-UHFFFAOYSA-N
MW314.78 g/mol
LogP4.06
Rot. Bonds4

About 1-[5-[(5-chloro-2-pyridinyl)sulfanyl]-4-nitrothiophen-2-yl]ethanone

1-[5-[(5-chloro-2-pyridinyl)sulfanyl]-4-nitrothiophen-2-yl]ethanone (PubChem CID 112623238) has the molecular formula C11H7ClN2O3S2 and a molecular weight of 314.78 g/mol. Its IUPAC name is 1-[5-[(5-chloro-2-pyridinyl)sulfanyl]-4-nitrothiophen-2-yl]ethanone.

Molecular Properties

Compound Name1-[5-[(5-chloro-2-pyridinyl)sulfanyl]-4-nitrothiophen-2-yl]ethanone
PubChem CID112623238
Molecular FormulaC11H7ClN2O3S2
Molecular Weight314.78 g/mol
Exact Mass313.96
IUPAC Name1-[5-[(5-chloro-2-pyridinyl)sulfanyl]-4-nitrothiophen-2-yl]ethanone
SMILESCC(=O)c1cc([N+](=O)[O-])c(Sc2ccc(Cl)cn2)s1
InChIInChI=1S/C11H7ClN2O3S2/c1-6(15)9-4-8(14(16)17)11(18-9)19-10-3-2-7(12)5-13-10/h2-5H,1H3
InChIKeyMXGXMPSGKLLZIC-UHFFFAOYSA-N
XLogP4.06
TPSA73.10 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.78
LogP ≤ 54.06
H-Bond Donors ≤ 50
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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Frequently Asked Questions

What is the IUPAC name of 1-[5-[(5-chloro-2-pyridinyl)sulfanyl]-4-nitrothiophen-2-yl]ethanone?
The IUPAC name of 1-[5-[(5-chloro-2-pyridinyl)sulfanyl]-4-nitrothiophen-2-yl]ethanone (CID 112623238) is 1-[5-[(5-chloro-2-pyridinyl)sulfanyl]-4-nitrothiophen-2-yl]ethanone.
What is the SMILES notation for 1-[5-[(5-chloro-2-pyridinyl)sulfanyl]-4-nitrothiophen-2-yl]ethanone?
The canonical SMILES for 1-[5-[(5-chloro-2-pyridinyl)sulfanyl]-4-nitrothiophen-2-yl]ethanone is CC(=O)c1cc([N+](=O)[O-])c(Sc2ccc(Cl)cn2)s1.
What is the InChIKey of 1-[5-[(5-chloro-2-pyridinyl)sulfanyl]-4-nitrothiophen-2-yl]ethanone?
The InChIKey is MXGXMPSGKLLZIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7ClN2O3S2/c1-6(15)9-4-8(14(16)17)11(18-9)19-10-3-2-7(12)5-13-10/h2-5H,1H3.
What are the key properties of 1-[5-[(5-chloro-2-pyridinyl)sulfanyl]-4-nitrothiophen-2-yl]ethanone?
1-[5-[(5-chloro-2-pyridinyl)sulfanyl]-4-nitrothiophen-2-yl]ethanone has a molecular weight of 314.78 g/mol, XLogP of 4.06, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[(5-chloro-2-pyridinyl)sulfanyl]-4-nitrothiophen-2-yl]ethanone is sourced from PubChem (CID 112623238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).