5-[3-amino-3-(5,6-difluoro-2,3-dihydro-1H-inden-1-yl)propanoyl]-4,6,7,7a-tetrahydrothieno[3,2-c]pyridin-2-one

C19H20F2N2O2S — CID 123436590

IUPAC5-[3-amino-3-(5,6-difluoro-2,3-dihydro-1H-inden-1-yl)propanoyl]-4,6,7,7a-tetrahydrothieno[3,2-c]pyridin-2-one
SMILESNC(CC(=O)N1CCC2SC(=O)C=C2C1)C1CCc2cc(F)c(F)cc21
InChIInChI=1S/C19H20F2N2O2S/c20-14-5-10-1-2-12(13(10)7-15(14)21)16(22)8-18(24)23-4-3-17-11(9-23)6-19(25)26-17/h5-7,12,16-17H,1-4,8-9,22H2
InChIKeyLAVWCFYMEVXOQH-UHFFFAOYSA-N
MW378.44 g/mol
LogP2.51
Rot. Bonds3

About 5-[3-amino-3-(5,6-difluoro-2,3-dihydro-1H-inden-1-yl)propanoyl]-4,6,7,7a-tetrahydrothieno[3,2-c]pyridin-2-one

5-[3-amino-3-(5,6-difluoro-2,3-dihydro-1H-inden-1-yl)propanoyl]-4,6,7,7a-tetrahydrothieno[3,2-c]pyridin-2-one (PubChem CID 123436590) has the molecular formula C19H20F2N2O2S and a molecular weight of 378.44 g/mol. Its IUPAC name is 5-[3-amino-3-(5,6-difluoro-2,3-dihydro-1H-inden-1-yl)propanoyl]-4,6,7,7a-tetrahydrothieno[3,2-c]pyridin-2-one.

Molecular Properties

Compound Name5-[3-amino-3-(5,6-difluoro-2,3-dihydro-1H-inden-1-yl)propanoyl]-4,6,7,7a-tetrahydrothieno[3,2-c]pyridin-2-one
PubChem CID123436590
Molecular FormulaC19H20F2N2O2S
Molecular Weight378.44 g/mol
Exact Mass378.12
IUPAC Name5-[3-amino-3-(5,6-difluoro-2,3-dihydro-1H-inden-1-yl)propanoyl]-4,6,7,7a-tetrahydrothieno[3,2-c]pyridin-2-one
SMILESNC(CC(=O)N1CCC2SC(=O)C=C2C1)C1CCc2cc(F)c(F)cc21
InChIInChI=1S/C19H20F2N2O2S/c20-14-5-10-1-2-12(13(10)7-15(14)21)16(22)8-18(24)23-4-3-17-11(9-23)6-19(25)26-17/h5-7,12,16-17H,1-4,8-9,22H2
InChIKeyLAVWCFYMEVXOQH-UHFFFAOYSA-N
XLogP2.51
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.44
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[3-amino-3-(5,6-difluoro-2,3-dihydro-1H-inden-1-yl)propanoyl]-4,6,7,7a-tetrahydrothieno[3,2-c]pyridin-2-one?
The IUPAC name of 5-[3-amino-3-(5,6-difluoro-2,3-dihydro-1H-inden-1-yl)propanoyl]-4,6,7,7a-tetrahydrothieno[3,2-c]pyridin-2-one (CID 123436590) is 5-[3-amino-3-(5,6-difluoro-2,3-dihydro-1H-inden-1-yl)propanoyl]-4,6,7,7a-tetrahydrothieno[3,2-c]pyridin-2-one.
What is the SMILES notation for 5-[3-amino-3-(5,6-difluoro-2,3-dihydro-1H-inden-1-yl)propanoyl]-4,6,7,7a-tetrahydrothieno[3,2-c]pyridin-2-one?
The canonical SMILES for 5-[3-amino-3-(5,6-difluoro-2,3-dihydro-1H-inden-1-yl)propanoyl]-4,6,7,7a-tetrahydrothieno[3,2-c]pyridin-2-one is NC(CC(=O)N1CCC2SC(=O)C=C2C1)C1CCc2cc(F)c(F)cc21.
What is the InChIKey of 5-[3-amino-3-(5,6-difluoro-2,3-dihydro-1H-inden-1-yl)propanoyl]-4,6,7,7a-tetrahydrothieno[3,2-c]pyridin-2-one?
The InChIKey is LAVWCFYMEVXOQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20F2N2O2S/c20-14-5-10-1-2-12(13(10)7-15(14)21)16(22)8-18(24)23-4-3-17-11(9-23)6-19(25)26-17/h5-7,12,16-17H,1-4,8-9,22H2.
What are the key properties of 5-[3-amino-3-(5,6-difluoro-2,3-dihydro-1H-inden-1-yl)propanoyl]-4,6,7,7a-tetrahydrothieno[3,2-c]pyridin-2-one?
5-[3-amino-3-(5,6-difluoro-2,3-dihydro-1H-inden-1-yl)propanoyl]-4,6,7,7a-tetrahydrothieno[3,2-c]pyridin-2-one has a molecular weight of 378.44 g/mol, XLogP of 2.51, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-amino-3-(5,6-difluoro-2,3-dihydro-1H-inden-1-yl)propanoyl]-4,6,7,7a-tetrahydrothieno[3,2-c]pyridin-2-one is sourced from PubChem (CID 123436590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).