7-[[(1R)-5,6-difluoro-2,3-dihydro-1H-inden-1-yl]amino]thieno[2,3-c]pyridine-2-carbaldehyde

C17H12F2N2OS — CID 176861077

IUPAC7-[[(1R)-5,6-difluoro-2,3-dihydro-1H-inden-1-yl]amino]thieno[2,3-c]pyridine-2-carbaldehyde
SMILESO=Cc1cc2ccnc(N[C@@H]3CCc4cc(F)c(F)cc43)c2s1
InChIInChI=1S/C17H12F2N2OS/c18-13-6-9-1-2-15(12(9)7-14(13)19)21-17-16-10(3-4-20-17)5-11(8-22)23-16/h3-8,15H,1-2H2,(H,20,21)/t15-/m1/s1
InChIKeyCQLKFAIUAKEARE-OAHLLOKOSA-N
MW330.36 g/mol
LogP4.49
Rot. Bonds3

About 7-[[(1R)-5,6-difluoro-2,3-dihydro-1H-inden-1-yl]amino]thieno[2,3-c]pyridine-2-carbaldehyde

7-[[(1R)-5,6-difluoro-2,3-dihydro-1H-inden-1-yl]amino]thieno[2,3-c]pyridine-2-carbaldehyde (PubChem CID 176861077) has the molecular formula C17H12F2N2OS and a molecular weight of 330.36 g/mol. Its IUPAC name is 7-[[(1R)-5,6-difluoro-2,3-dihydro-1H-inden-1-yl]amino]thieno[2,3-c]pyridine-2-carbaldehyde.

Molecular Properties

Compound Name7-[[(1R)-5,6-difluoro-2,3-dihydro-1H-inden-1-yl]amino]thieno[2,3-c]pyridine-2-carbaldehyde
PubChem CID176861077
Molecular FormulaC17H12F2N2OS
Molecular Weight330.36 g/mol
Exact Mass330.06
IUPAC Name7-[[(1R)-5,6-difluoro-2,3-dihydro-1H-inden-1-yl]amino]thieno[2,3-c]pyridine-2-carbaldehyde
SMILESO=Cc1cc2ccnc(N[C@@H]3CCc4cc(F)c(F)cc43)c2s1
InChIInChI=1S/C17H12F2N2OS/c18-13-6-9-1-2-15(12(9)7-14(13)19)21-17-16-10(3-4-20-17)5-11(8-22)23-16/h3-8,15H,1-2H2,(H,20,21)/t15-/m1/s1
InChIKeyCQLKFAIUAKEARE-OAHLLOKOSA-N
XLogP4.49
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.36
LogP ≤ 54.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-[[(1R)-5,6-difluoro-2,3-dihydro-1H-inden-1-yl]amino]thieno[2,3-c]pyridine-2-carbaldehyde?
The IUPAC name of 7-[[(1R)-5,6-difluoro-2,3-dihydro-1H-inden-1-yl]amino]thieno[2,3-c]pyridine-2-carbaldehyde (CID 176861077) is 7-[[(1R)-5,6-difluoro-2,3-dihydro-1H-inden-1-yl]amino]thieno[2,3-c]pyridine-2-carbaldehyde.
What is the SMILES notation for 7-[[(1R)-5,6-difluoro-2,3-dihydro-1H-inden-1-yl]amino]thieno[2,3-c]pyridine-2-carbaldehyde?
The canonical SMILES for 7-[[(1R)-5,6-difluoro-2,3-dihydro-1H-inden-1-yl]amino]thieno[2,3-c]pyridine-2-carbaldehyde is O=Cc1cc2ccnc(N[C@@H]3CCc4cc(F)c(F)cc43)c2s1.
What is the InChIKey of 7-[[(1R)-5,6-difluoro-2,3-dihydro-1H-inden-1-yl]amino]thieno[2,3-c]pyridine-2-carbaldehyde?
The InChIKey is CQLKFAIUAKEARE-OAHLLOKOSA-N. The full InChI is InChI=1S/C17H12F2N2OS/c18-13-6-9-1-2-15(12(9)7-14(13)19)21-17-16-10(3-4-20-17)5-11(8-22)23-16/h3-8,15H,1-2H2,(H,20,21)/t15-/m1/s1.
What are the key properties of 7-[[(1R)-5,6-difluoro-2,3-dihydro-1H-inden-1-yl]amino]thieno[2,3-c]pyridine-2-carbaldehyde?
7-[[(1R)-5,6-difluoro-2,3-dihydro-1H-inden-1-yl]amino]thieno[2,3-c]pyridine-2-carbaldehyde has a molecular weight of 330.36 g/mol, XLogP of 4.49, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[[(1R)-5,6-difluoro-2,3-dihydro-1H-inden-1-yl]amino]thieno[2,3-c]pyridine-2-carbaldehyde is sourced from PubChem (CID 176861077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).