1-[3-[[(1Z)-1-hydroxyimino-2,3-dihydroinden-5-yl]amino]thieno[2,3-c]pyridin-2-yl]butan-1-one

C20H19N3O2S — CID 53325830

IUPAC1-[3-[[(1Z)-1-hydroxyimino-2,3-dihydroinden-5-yl]amino]thieno[2,3-c]pyridin-2-yl]butan-1-one
SMILESCCCC(=O)c1sc2cnccc2c1Nc1ccc2c(c1)CC/C2=N/O
InChIInChI=1S/C20H19N3O2S/c1-2-3-17(24)20-19(15-8-9-21-11-18(15)26-20)22-13-5-6-14-12(10-13)4-7-16(14)23-25/h5-6,8-11,22,25H,2-4,7H2,1H3/b23-16-
InChIKeyWGSDNUGDMNQTLN-KQWNVCNZSA-N
MW365.46 g/mol
LogP5.15
Rot. Bonds5

About 1-[3-[[(1Z)-1-hydroxyimino-2,3-dihydroinden-5-yl]amino]thieno[2,3-c]pyridin-2-yl]butan-1-one

1-[3-[[(1Z)-1-hydroxyimino-2,3-dihydroinden-5-yl]amino]thieno[2,3-c]pyridin-2-yl]butan-1-one (PubChem CID 53325830) has the molecular formula C20H19N3O2S and a molecular weight of 365.46 g/mol. Its IUPAC name is 1-[3-[[(1Z)-1-hydroxyimino-2,3-dihydroinden-5-yl]amino]thieno[2,3-c]pyridin-2-yl]butan-1-one.

Molecular Properties

Compound Name1-[3-[[(1Z)-1-hydroxyimino-2,3-dihydroinden-5-yl]amino]thieno[2,3-c]pyridin-2-yl]butan-1-one
PubChem CID53325830
Molecular FormulaC20H19N3O2S
Molecular Weight365.46 g/mol
Exact Mass365.12
IUPAC Name1-[3-[[(1Z)-1-hydroxyimino-2,3-dihydroinden-5-yl]amino]thieno[2,3-c]pyridin-2-yl]butan-1-one
SMILESCCCC(=O)c1sc2cnccc2c1Nc1ccc2c(c1)CC/C2=N/O
InChIInChI=1S/C20H19N3O2S/c1-2-3-17(24)20-19(15-8-9-21-11-18(15)26-20)22-13-5-6-14-12(10-13)4-7-16(14)23-25/h5-6,8-11,22,25H,2-4,7H2,1H3/b23-16-
InChIKeyWGSDNUGDMNQTLN-KQWNVCNZSA-N
XLogP5.15
TPSA74.58 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500365.46
LogP ≤ 55.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[[(1Z)-1-hydroxyimino-2,3-dihydroinden-5-yl]amino]thieno[2,3-c]pyridin-2-yl]butan-1-one?
The IUPAC name of 1-[3-[[(1Z)-1-hydroxyimino-2,3-dihydroinden-5-yl]amino]thieno[2,3-c]pyridin-2-yl]butan-1-one (CID 53325830) is 1-[3-[[(1Z)-1-hydroxyimino-2,3-dihydroinden-5-yl]amino]thieno[2,3-c]pyridin-2-yl]butan-1-one.
What is the SMILES notation for 1-[3-[[(1Z)-1-hydroxyimino-2,3-dihydroinden-5-yl]amino]thieno[2,3-c]pyridin-2-yl]butan-1-one?
The canonical SMILES for 1-[3-[[(1Z)-1-hydroxyimino-2,3-dihydroinden-5-yl]amino]thieno[2,3-c]pyridin-2-yl]butan-1-one is CCCC(=O)c1sc2cnccc2c1Nc1ccc2c(c1)CC/C2=N/O.
What is the InChIKey of 1-[3-[[(1Z)-1-hydroxyimino-2,3-dihydroinden-5-yl]amino]thieno[2,3-c]pyridin-2-yl]butan-1-one?
The InChIKey is WGSDNUGDMNQTLN-KQWNVCNZSA-N. The full InChI is InChI=1S/C20H19N3O2S/c1-2-3-17(24)20-19(15-8-9-21-11-18(15)26-20)22-13-5-6-14-12(10-13)4-7-16(14)23-25/h5-6,8-11,22,25H,2-4,7H2,1H3/b23-16-.
What are the key properties of 1-[3-[[(1Z)-1-hydroxyimino-2,3-dihydroinden-5-yl]amino]thieno[2,3-c]pyridin-2-yl]butan-1-one?
1-[3-[[(1Z)-1-hydroxyimino-2,3-dihydroinden-5-yl]amino]thieno[2,3-c]pyridin-2-yl]butan-1-one has a molecular weight of 365.46 g/mol, XLogP of 5.15, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[[(1Z)-1-hydroxyimino-2,3-dihydroinden-5-yl]amino]thieno[2,3-c]pyridin-2-yl]butan-1-one is sourced from PubChem (CID 53325830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).