6-[(E)-3-oxo-3-[3-(thiophen-2-ylmethoxy)azetidin-1-yl]prop-1-enyl]-3,4-dihydro-1H-1,8-naphthyridin-2-one

C19H19N3O3S — CID 52919132

IUPAC6-[(E)-3-oxo-3-[3-(thiophen-2-ylmethoxy)azetidin-1-yl]prop-1-enyl]-3,4-dihydro-1H-1,8-naphthyridin-2-one
SMILESO=C1CCc2cc(/C=C/C(=O)N3CC(OCc4cccs4)C3)cnc2N1
InChIInChI=1S/C19H19N3O3S/c23-17-5-4-14-8-13(9-20-19(14)21-17)3-6-18(24)22-10-15(11-22)25-12-16-2-1-7-26-16/h1-3,6-9,15H,4-5,10-12H2,(H,20,21,23)/b6-3+
InChIKeyQATPMNXCDSKNPZ-ZZXKWVIFSA-N
MW369.45 g/mol
LogP2.47
Rot. Bonds5

About 6-[(E)-3-oxo-3-[3-(thiophen-2-ylmethoxy)azetidin-1-yl]prop-1-enyl]-3,4-dihydro-1H-1,8-naphthyridin-2-one

6-[(E)-3-oxo-3-[3-(thiophen-2-ylmethoxy)azetidin-1-yl]prop-1-enyl]-3,4-dihydro-1H-1,8-naphthyridin-2-one (PubChem CID 52919132) has the molecular formula C19H19N3O3S and a molecular weight of 369.45 g/mol. Its IUPAC name is 6-[(E)-3-oxo-3-[3-(thiophen-2-ylmethoxy)azetidin-1-yl]prop-1-enyl]-3,4-dihydro-1H-1,8-naphthyridin-2-one.

Molecular Properties

Compound Name6-[(E)-3-oxo-3-[3-(thiophen-2-ylmethoxy)azetidin-1-yl]prop-1-enyl]-3,4-dihydro-1H-1,8-naphthyridin-2-one
PubChem CID52919132
Molecular FormulaC19H19N3O3S
Molecular Weight369.45 g/mol
Exact Mass369.11
IUPAC Name6-[(E)-3-oxo-3-[3-(thiophen-2-ylmethoxy)azetidin-1-yl]prop-1-enyl]-3,4-dihydro-1H-1,8-naphthyridin-2-one
SMILESO=C1CCc2cc(/C=C/C(=O)N3CC(OCc4cccs4)C3)cnc2N1
InChIInChI=1S/C19H19N3O3S/c23-17-5-4-14-8-13(9-20-19(14)21-17)3-6-18(24)22-10-15(11-22)25-12-16-2-1-7-26-16/h1-3,6-9,15H,4-5,10-12H2,(H,20,21,23)/b6-3+
InChIKeyQATPMNXCDSKNPZ-ZZXKWVIFSA-N
XLogP2.47
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.45
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-[(E)-3-oxo-3-[3-(thiophen-2-ylmethoxy)azetidin-1-yl]prop-1-enyl]-3,4-dihydro-1H-1,8-naphthyridin-2-one?
The IUPAC name of 6-[(E)-3-oxo-3-[3-(thiophen-2-ylmethoxy)azetidin-1-yl]prop-1-enyl]-3,4-dihydro-1H-1,8-naphthyridin-2-one (CID 52919132) is 6-[(E)-3-oxo-3-[3-(thiophen-2-ylmethoxy)azetidin-1-yl]prop-1-enyl]-3,4-dihydro-1H-1,8-naphthyridin-2-one.
What is the SMILES notation for 6-[(E)-3-oxo-3-[3-(thiophen-2-ylmethoxy)azetidin-1-yl]prop-1-enyl]-3,4-dihydro-1H-1,8-naphthyridin-2-one?
The canonical SMILES for 6-[(E)-3-oxo-3-[3-(thiophen-2-ylmethoxy)azetidin-1-yl]prop-1-enyl]-3,4-dihydro-1H-1,8-naphthyridin-2-one is O=C1CCc2cc(/C=C/C(=O)N3CC(OCc4cccs4)C3)cnc2N1.
What is the InChIKey of 6-[(E)-3-oxo-3-[3-(thiophen-2-ylmethoxy)azetidin-1-yl]prop-1-enyl]-3,4-dihydro-1H-1,8-naphthyridin-2-one?
The InChIKey is QATPMNXCDSKNPZ-ZZXKWVIFSA-N. The full InChI is InChI=1S/C19H19N3O3S/c23-17-5-4-14-8-13(9-20-19(14)21-17)3-6-18(24)22-10-15(11-22)25-12-16-2-1-7-26-16/h1-3,6-9,15H,4-5,10-12H2,(H,20,21,23)/b6-3+.
What are the key properties of 6-[(E)-3-oxo-3-[3-(thiophen-2-ylmethoxy)azetidin-1-yl]prop-1-enyl]-3,4-dihydro-1H-1,8-naphthyridin-2-one?
6-[(E)-3-oxo-3-[3-(thiophen-2-ylmethoxy)azetidin-1-yl]prop-1-enyl]-3,4-dihydro-1H-1,8-naphthyridin-2-one has a molecular weight of 369.45 g/mol, XLogP of 2.47, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(E)-3-oxo-3-[3-(thiophen-2-ylmethoxy)azetidin-1-yl]prop-1-enyl]-3,4-dihydro-1H-1,8-naphthyridin-2-one is sourced from PubChem (CID 52919132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).