4-(2-fluoro-3-pyridinyl)-5-[(6-methoxy-2-pyridinyl)sulfonyl]thiophene-2-carbaldehyde

C16H11FN2O4S2 — CID 86631619

IUPAC4-(2-fluoro-3-pyridinyl)-5-[(6-methoxy-2-pyridinyl)sulfonyl]thiophene-2-carbaldehyde
SMILESCOc1cccc(S(=O)(=O)c2sc(C=O)cc2-c2cccnc2F)n1
InChIInChI=1S/C16H11FN2O4S2/c1-23-13-5-2-6-14(19-13)25(21,22)16-12(8-10(9-20)24-16)11-4-3-7-18-15(11)17/h2-9H,1H3
InChIKeyLVRLVQDYJJUTGN-UHFFFAOYSA-N
MW378.41 g/mol
LogP3.00
Rot. Bonds5

About 4-(2-fluoro-3-pyridinyl)-5-[(6-methoxy-2-pyridinyl)sulfonyl]thiophene-2-carbaldehyde

4-(2-fluoro-3-pyridinyl)-5-[(6-methoxy-2-pyridinyl)sulfonyl]thiophene-2-carbaldehyde (PubChem CID 86631619) has the molecular formula C16H11FN2O4S2 and a molecular weight of 378.41 g/mol. Its IUPAC name is 4-(2-fluoro-3-pyridinyl)-5-[(6-methoxy-2-pyridinyl)sulfonyl]thiophene-2-carbaldehyde.

Molecular Properties

Compound Name4-(2-fluoro-3-pyridinyl)-5-[(6-methoxy-2-pyridinyl)sulfonyl]thiophene-2-carbaldehyde
PubChem CID86631619
Molecular FormulaC16H11FN2O4S2
Molecular Weight378.41 g/mol
Exact Mass378.01
IUPAC Name4-(2-fluoro-3-pyridinyl)-5-[(6-methoxy-2-pyridinyl)sulfonyl]thiophene-2-carbaldehyde
SMILESCOc1cccc(S(=O)(=O)c2sc(C=O)cc2-c2cccnc2F)n1
InChIInChI=1S/C16H11FN2O4S2/c1-23-13-5-2-6-14(19-13)25(21,22)16-12(8-10(9-20)24-16)11-4-3-7-18-15(11)17/h2-9H,1H3
InChIKeyLVRLVQDYJJUTGN-UHFFFAOYSA-N
XLogP3.00
TPSA86.22 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.41
LogP ≤ 53.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(2-fluoro-3-pyridinyl)-5-[(6-methoxy-2-pyridinyl)sulfonyl]thiophene-2-carbaldehyde?
The IUPAC name of 4-(2-fluoro-3-pyridinyl)-5-[(6-methoxy-2-pyridinyl)sulfonyl]thiophene-2-carbaldehyde (CID 86631619) is 4-(2-fluoro-3-pyridinyl)-5-[(6-methoxy-2-pyridinyl)sulfonyl]thiophene-2-carbaldehyde.
What is the SMILES notation for 4-(2-fluoro-3-pyridinyl)-5-[(6-methoxy-2-pyridinyl)sulfonyl]thiophene-2-carbaldehyde?
The canonical SMILES for 4-(2-fluoro-3-pyridinyl)-5-[(6-methoxy-2-pyridinyl)sulfonyl]thiophene-2-carbaldehyde is COc1cccc(S(=O)(=O)c2sc(C=O)cc2-c2cccnc2F)n1.
What is the InChIKey of 4-(2-fluoro-3-pyridinyl)-5-[(6-methoxy-2-pyridinyl)sulfonyl]thiophene-2-carbaldehyde?
The InChIKey is LVRLVQDYJJUTGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11FN2O4S2/c1-23-13-5-2-6-14(19-13)25(21,22)16-12(8-10(9-20)24-16)11-4-3-7-18-15(11)17/h2-9H,1H3.
What are the key properties of 4-(2-fluoro-3-pyridinyl)-5-[(6-methoxy-2-pyridinyl)sulfonyl]thiophene-2-carbaldehyde?
4-(2-fluoro-3-pyridinyl)-5-[(6-methoxy-2-pyridinyl)sulfonyl]thiophene-2-carbaldehyde has a molecular weight of 378.41 g/mol, XLogP of 3.00, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-fluoro-3-pyridinyl)-5-[(6-methoxy-2-pyridinyl)sulfonyl]thiophene-2-carbaldehyde is sourced from PubChem (CID 86631619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).