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

C18H12FN3OS — CID 176861263

IUPAC7-[[(1R)-6-fluoro-5-isocyano-2,3-dihydro-1H-inden-1-yl]amino]thieno[2,3-c]pyridine-2-carbaldehyde
SMILES[C-]#[N+]c1cc2c(cc1F)[C@H](Nc1nccc3cc(C=O)sc13)CC2
InChIInChI=1S/C18H12FN3OS/c1-20-16-7-10-2-3-15(13(10)8-14(16)19)22-18-17-11(4-5-21-18)6-12(9-23)24-17/h4-9,15H,2-3H2,(H,21,22)/t15-/m1/s1
InChIKeyNQWRNPGAKUNOAF-OAHLLOKOSA-N
MW337.38 g/mol
LogP4.90
Rot. Bonds3

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

7-[[(1R)-6-fluoro-5-isocyano-2,3-dihydro-1H-inden-1-yl]amino]thieno[2,3-c]pyridine-2-carbaldehyde (PubChem CID 176861263) has the molecular formula C18H12FN3OS and a molecular weight of 337.38 g/mol. Its IUPAC name is 7-[[(1R)-6-fluoro-5-isocyano-2,3-dihydro-1H-inden-1-yl]amino]thieno[2,3-c]pyridine-2-carbaldehyde.

Molecular Properties

Compound Name7-[[(1R)-6-fluoro-5-isocyano-2,3-dihydro-1H-inden-1-yl]amino]thieno[2,3-c]pyridine-2-carbaldehyde
PubChem CID176861263
Molecular FormulaC18H12FN3OS
Molecular Weight337.38 g/mol
Exact Mass337.07
IUPAC Name7-[[(1R)-6-fluoro-5-isocyano-2,3-dihydro-1H-inden-1-yl]amino]thieno[2,3-c]pyridine-2-carbaldehyde
SMILES[C-]#[N+]c1cc2c(cc1F)[C@H](Nc1nccc3cc(C=O)sc13)CC2
InChIInChI=1S/C18H12FN3OS/c1-20-16-7-10-2-3-15(13(10)8-14(16)19)22-18-17-11(4-5-21-18)6-12(9-23)24-17/h4-9,15H,2-3H2,(H,21,22)/t15-/m1/s1
InChIKeyNQWRNPGAKUNOAF-OAHLLOKOSA-N
XLogP4.90
TPSA46.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.38
LogP ≤ 54.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-[[(1R)-6-fluoro-5-isocyano-2,3-dihydro-1H-inden-1-yl]amino]thieno[2,3-c]pyridine-2-carbaldehyde?
The IUPAC name of 7-[[(1R)-6-fluoro-5-isocyano-2,3-dihydro-1H-inden-1-yl]amino]thieno[2,3-c]pyridine-2-carbaldehyde (CID 176861263) is 7-[[(1R)-6-fluoro-5-isocyano-2,3-dihydro-1H-inden-1-yl]amino]thieno[2,3-c]pyridine-2-carbaldehyde.
What is the SMILES notation for 7-[[(1R)-6-fluoro-5-isocyano-2,3-dihydro-1H-inden-1-yl]amino]thieno[2,3-c]pyridine-2-carbaldehyde?
The canonical SMILES for 7-[[(1R)-6-fluoro-5-isocyano-2,3-dihydro-1H-inden-1-yl]amino]thieno[2,3-c]pyridine-2-carbaldehyde is [C-]#[N+]c1cc2c(cc1F)[C@H](Nc1nccc3cc(C=O)sc13)CC2.
What is the InChIKey of 7-[[(1R)-6-fluoro-5-isocyano-2,3-dihydro-1H-inden-1-yl]amino]thieno[2,3-c]pyridine-2-carbaldehyde?
The InChIKey is NQWRNPGAKUNOAF-OAHLLOKOSA-N. The full InChI is InChI=1S/C18H12FN3OS/c1-20-16-7-10-2-3-15(13(10)8-14(16)19)22-18-17-11(4-5-21-18)6-12(9-23)24-17/h4-9,15H,2-3H2,(H,21,22)/t15-/m1/s1.
What are the key properties of 7-[[(1R)-6-fluoro-5-isocyano-2,3-dihydro-1H-inden-1-yl]amino]thieno[2,3-c]pyridine-2-carbaldehyde?
7-[[(1R)-6-fluoro-5-isocyano-2,3-dihydro-1H-inden-1-yl]amino]thieno[2,3-c]pyridine-2-carbaldehyde has a molecular weight of 337.38 g/mol, XLogP of 4.90, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[[(1R)-6-fluoro-5-isocyano-2,3-dihydro-1H-inden-1-yl]amino]thieno[2,3-c]pyridine-2-carbaldehyde is sourced from PubChem (CID 176861263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).