ethane;N-ethenyl-3-fluoro-4-methoxy-5-methylaniline;4-(prop-2-ynylamino)thieno[2,3-b]pyridine-2-carbaldehyde

C23H26FN3O2S — CID 143416601

IUPACethane;N-ethenyl-3-fluoro-4-methoxy-5-methylaniline;4-(prop-2-ynylamino)thieno[2,3-b]pyridine-2-carbaldehyde
SMILESC#CCNc1ccnc2sc(C=O)cc12.C=CNc1cc(C)c(OC)c(F)c1.CC
InChIInChI=1S/C11H8N2OS.C10H12FNO.C2H6/c1-2-4-12-10-3-5-13-11-9(10)6-8(7-14)15-11;1-4-12-8-5-7(2)10(13-3)9(11)6-8;1-2/h1,3,5-7H,4H2,(H,12,13);4-6,12H,1H2,2-3H3;1-2H3
InChIKeyGBMONRSUCWSJSF-UHFFFAOYSA-N
MW427.55 g/mol
LogP5.88
Rot. Bonds6

About ethane;N-ethenyl-3-fluoro-4-methoxy-5-methylaniline;4-(prop-2-ynylamino)thieno[2,3-b]pyridine-2-carbaldehyde

ethane;N-ethenyl-3-fluoro-4-methoxy-5-methylaniline;4-(prop-2-ynylamino)thieno[2,3-b]pyridine-2-carbaldehyde (PubChem CID 143416601) has the molecular formula C23H26FN3O2S and a molecular weight of 427.55 g/mol. Its IUPAC name is ethane;N-ethenyl-3-fluoro-4-methoxy-5-methylaniline;4-(prop-2-ynylamino)thieno[2,3-b]pyridine-2-carbaldehyde.

Molecular Properties

Compound Nameethane;N-ethenyl-3-fluoro-4-methoxy-5-methylaniline;4-(prop-2-ynylamino)thieno[2,3-b]pyridine-2-carbaldehyde
PubChem CID143416601
Molecular FormulaC23H26FN3O2S
Molecular Weight427.55 g/mol
Exact Mass427.17
IUPAC Nameethane;N-ethenyl-3-fluoro-4-methoxy-5-methylaniline;4-(prop-2-ynylamino)thieno[2,3-b]pyridine-2-carbaldehyde
SMILESC#CCNc1ccnc2sc(C=O)cc12.C=CNc1cc(C)c(OC)c(F)c1.CC
InChIInChI=1S/C11H8N2OS.C10H12FNO.C2H6/c1-2-4-12-10-3-5-13-11-9(10)6-8(7-14)15-11;1-4-12-8-5-7(2)10(13-3)9(11)6-8;1-2/h1,3,5-7H,4H2,(H,12,13);4-6,12H,1H2,2-3H3;1-2H3
InChIKeyGBMONRSUCWSJSF-UHFFFAOYSA-N
XLogP5.88
TPSA63.25 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.55
LogP ≤ 55.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethane;N-ethenyl-3-fluoro-4-methoxy-5-methylaniline;4-(prop-2-ynylamino)thieno[2,3-b]pyridine-2-carbaldehyde?
The IUPAC name of ethane;N-ethenyl-3-fluoro-4-methoxy-5-methylaniline;4-(prop-2-ynylamino)thieno[2,3-b]pyridine-2-carbaldehyde (CID 143416601) is ethane;N-ethenyl-3-fluoro-4-methoxy-5-methylaniline;4-(prop-2-ynylamino)thieno[2,3-b]pyridine-2-carbaldehyde.
What is the SMILES notation for ethane;N-ethenyl-3-fluoro-4-methoxy-5-methylaniline;4-(prop-2-ynylamino)thieno[2,3-b]pyridine-2-carbaldehyde?
The canonical SMILES for ethane;N-ethenyl-3-fluoro-4-methoxy-5-methylaniline;4-(prop-2-ynylamino)thieno[2,3-b]pyridine-2-carbaldehyde is C#CCNc1ccnc2sc(C=O)cc12.C=CNc1cc(C)c(OC)c(F)c1.CC.
What is the InChIKey of ethane;N-ethenyl-3-fluoro-4-methoxy-5-methylaniline;4-(prop-2-ynylamino)thieno[2,3-b]pyridine-2-carbaldehyde?
The InChIKey is GBMONRSUCWSJSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8N2OS.C10H12FNO.C2H6/c1-2-4-12-10-3-5-13-11-9(10)6-8(7-14)15-11;1-4-12-8-5-7(2)10(13-3)9(11)6-8;1-2/h1,3,5-7H,4H2,(H,12,13);4-6,12H,1H2,2-3H3;1-2H3.
What are the key properties of ethane;N-ethenyl-3-fluoro-4-methoxy-5-methylaniline;4-(prop-2-ynylamino)thieno[2,3-b]pyridine-2-carbaldehyde?
ethane;N-ethenyl-3-fluoro-4-methoxy-5-methylaniline;4-(prop-2-ynylamino)thieno[2,3-b]pyridine-2-carbaldehyde has a molecular weight of 427.55 g/mol, XLogP of 5.88, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;N-ethenyl-3-fluoro-4-methoxy-5-methylaniline;4-(prop-2-ynylamino)thieno[2,3-b]pyridine-2-carbaldehyde is sourced from PubChem (CID 143416601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).