ethyl 3-[[(1Z)-1-hydroxyimino-2,3-dihydroinden-5-yl]amino]thieno[2,3-c]pyridine-2-carboxylate

C19H17N3O3S — CID 53324483

IUPACethyl 3-[[(1Z)-1-hydroxyimino-2,3-dihydroinden-5-yl]amino]thieno[2,3-c]pyridine-2-carboxylate
SMILESCCOC(=O)c1sc2cnccc2c1Nc1ccc2c(c1)CC/C2=N/O
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/h4-5,7-10,21,24H,2-3,6H2,1H3/b22-15-
InChIKeyPTMZDVIBDZFFRW-JCMHNJIXSA-N
MW367.43 g/mol
LogP4.34
Rot. Bonds4

About ethyl 3-[[(1Z)-1-hydroxyimino-2,3-dihydroinden-5-yl]amino]thieno[2,3-c]pyridine-2-carboxylate

ethyl 3-[[(1Z)-1-hydroxyimino-2,3-dihydroinden-5-yl]amino]thieno[2,3-c]pyridine-2-carboxylate (PubChem CID 53324483) has the molecular formula C19H17N3O3S and a molecular weight of 367.43 g/mol. Its IUPAC name is ethyl 3-[[(1Z)-1-hydroxyimino-2,3-dihydroinden-5-yl]amino]thieno[2,3-c]pyridine-2-carboxylate.

Molecular Properties

Compound Nameethyl 3-[[(1Z)-1-hydroxyimino-2,3-dihydroinden-5-yl]amino]thieno[2,3-c]pyridine-2-carboxylate
PubChem CID53324483
Molecular FormulaC19H17N3O3S
Molecular Weight367.43 g/mol
Exact Mass367.10
IUPAC Nameethyl 3-[[(1Z)-1-hydroxyimino-2,3-dihydroinden-5-yl]amino]thieno[2,3-c]pyridine-2-carboxylate
SMILESCCOC(=O)c1sc2cnccc2c1Nc1ccc2c(c1)CC/C2=N/O
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/h4-5,7-10,21,24H,2-3,6H2,1H3/b22-15-
InChIKeyPTMZDVIBDZFFRW-JCMHNJIXSA-N
XLogP4.34
TPSA83.81 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.43
LogP ≤ 54.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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 ethyl 3-[[(1Z)-1-hydroxyimino-2,3-dihydroinden-5-yl]amino]thieno[2,3-c]pyridine-2-carboxylate?
The IUPAC name of ethyl 3-[[(1Z)-1-hydroxyimino-2,3-dihydroinden-5-yl]amino]thieno[2,3-c]pyridine-2-carboxylate (CID 53324483) is ethyl 3-[[(1Z)-1-hydroxyimino-2,3-dihydroinden-5-yl]amino]thieno[2,3-c]pyridine-2-carboxylate.
What is the SMILES notation for ethyl 3-[[(1Z)-1-hydroxyimino-2,3-dihydroinden-5-yl]amino]thieno[2,3-c]pyridine-2-carboxylate?
The canonical SMILES for ethyl 3-[[(1Z)-1-hydroxyimino-2,3-dihydroinden-5-yl]amino]thieno[2,3-c]pyridine-2-carboxylate is CCOC(=O)c1sc2cnccc2c1Nc1ccc2c(c1)CC/C2=N/O.
What is the InChIKey of ethyl 3-[[(1Z)-1-hydroxyimino-2,3-dihydroinden-5-yl]amino]thieno[2,3-c]pyridine-2-carboxylate?
The InChIKey is PTMZDVIBDZFFRW-JCMHNJIXSA-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/h4-5,7-10,21,24H,2-3,6H2,1H3/b22-15-.
What are the key properties of ethyl 3-[[(1Z)-1-hydroxyimino-2,3-dihydroinden-5-yl]amino]thieno[2,3-c]pyridine-2-carboxylate?
ethyl 3-[[(1Z)-1-hydroxyimino-2,3-dihydroinden-5-yl]amino]thieno[2,3-c]pyridine-2-carboxylate has a molecular weight of 367.43 g/mol, XLogP of 4.34, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[[(1Z)-1-hydroxyimino-2,3-dihydroinden-5-yl]amino]thieno[2,3-c]pyridine-2-carboxylate is sourced from PubChem (CID 53324483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).