ethyl 3-[[1-(hydroxyamino)-2H-inden-5-yl]amino]thieno[2,3-c]pyridine-2-carboxylate

C19H17N3O3S — CID 52942837

IUPACethyl 3-[[1-(hydroxyamino)-2H-inden-5-yl]amino]thieno[2,3-c]pyridine-2-carboxylate
SMILESCCOC(=O)c1sc2cnccc2c1Nc1ccc2c(c1)=CCC=2NO
InChIInChI=1S/C19H17N3O3S/c1-2-25-19(23)18-17(14-7-8-20-10-16(14)26-18)21-12-4-5-13-11(9-12)3-6-15(13)22-24/h3-5,7-10,21-22,24H,2,6H2,1H3
InChIKeyCROUIRAPWZHAFI-UHFFFAOYSA-N
MW367.43 g/mol
LogP2.49
Rot. Bonds5

About ethyl 3-[[1-(hydroxyamino)-2H-inden-5-yl]amino]thieno[2,3-c]pyridine-2-carboxylate

ethyl 3-[[1-(hydroxyamino)-2H-inden-5-yl]amino]thieno[2,3-c]pyridine-2-carboxylate (PubChem CID 52942837) has the molecular formula C19H17N3O3S and a molecular weight of 367.43 g/mol. Its IUPAC name is ethyl 3-[[1-(hydroxyamino)-2H-inden-5-yl]amino]thieno[2,3-c]pyridine-2-carboxylate.

Molecular Properties

Compound Nameethyl 3-[[1-(hydroxyamino)-2H-inden-5-yl]amino]thieno[2,3-c]pyridine-2-carboxylate
PubChem CID52942837
Molecular FormulaC19H17N3O3S
Molecular Weight367.43 g/mol
Exact Mass367.10
IUPAC Nameethyl 3-[[1-(hydroxyamino)-2H-inden-5-yl]amino]thieno[2,3-c]pyridine-2-carboxylate
SMILESCCOC(=O)c1sc2cnccc2c1Nc1ccc2c(c1)=CCC=2NO
InChIInChI=1S/C19H17N3O3S/c1-2-25-19(23)18-17(14-7-8-20-10-16(14)26-18)21-12-4-5-13-11(9-12)3-6-15(13)22-24/h3-5,7-10,21-22,24H,2,6H2,1H3
InChIKeyCROUIRAPWZHAFI-UHFFFAOYSA-N
XLogP2.49
TPSA83.48 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.43
LogP ≤ 52.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[[1-(hydroxyamino)-2H-inden-5-yl]amino]thieno[2,3-c]pyridine-2-carboxylate?
The IUPAC name of ethyl 3-[[1-(hydroxyamino)-2H-inden-5-yl]amino]thieno[2,3-c]pyridine-2-carboxylate (CID 52942837) is ethyl 3-[[1-(hydroxyamino)-2H-inden-5-yl]amino]thieno[2,3-c]pyridine-2-carboxylate.
What is the SMILES notation for ethyl 3-[[1-(hydroxyamino)-2H-inden-5-yl]amino]thieno[2,3-c]pyridine-2-carboxylate?
The canonical SMILES for ethyl 3-[[1-(hydroxyamino)-2H-inden-5-yl]amino]thieno[2,3-c]pyridine-2-carboxylate is CCOC(=O)c1sc2cnccc2c1Nc1ccc2c(c1)=CCC=2NO.
What is the InChIKey of ethyl 3-[[1-(hydroxyamino)-2H-inden-5-yl]amino]thieno[2,3-c]pyridine-2-carboxylate?
The InChIKey is CROUIRAPWZHAFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N3O3S/c1-2-25-19(23)18-17(14-7-8-20-10-16(14)26-18)21-12-4-5-13-11(9-12)3-6-15(13)22-24/h3-5,7-10,21-22,24H,2,6H2,1H3.
What are the key properties of ethyl 3-[[1-(hydroxyamino)-2H-inden-5-yl]amino]thieno[2,3-c]pyridine-2-carboxylate?
ethyl 3-[[1-(hydroxyamino)-2H-inden-5-yl]amino]thieno[2,3-c]pyridine-2-carboxylate has a molecular weight of 367.43 g/mol, XLogP of 2.49, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[[1-(hydroxyamino)-2H-inden-5-yl]amino]thieno[2,3-c]pyridine-2-carboxylate is sourced from PubChem (CID 52942837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).