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

C18H17N3O3S — CID 123240353

IUPAC6-[3-oxo-3-(3-thiophen-2-yloxyazetidin-1-yl)prop-1-enyl]-3,4-dihydro-1H-1,8-naphthyridin-2-one
SMILESO=C1CCc2cc(C=CC(=O)N3CC(Oc4cccs4)C3)cnc2N1
InChIInChI=1S/C18H17N3O3S/c22-15-5-4-13-8-12(9-19-18(13)20-15)3-6-16(23)21-10-14(11-21)24-17-2-1-7-25-17/h1-3,6-9,14H,4-5,10-11H2,(H,19,20,22)
InChIKeyIQGHPRILBIHFGP-UHFFFAOYSA-N
MW355.42 g/mol
LogP2.33
Rot. Bonds4

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

6-[3-oxo-3-(3-thiophen-2-yloxyazetidin-1-yl)prop-1-enyl]-3,4-dihydro-1H-1,8-naphthyridin-2-one (PubChem CID 123240353) has the molecular formula C18H17N3O3S and a molecular weight of 355.42 g/mol. Its IUPAC name is 6-[3-oxo-3-(3-thiophen-2-yloxyazetidin-1-yl)prop-1-enyl]-3,4-dihydro-1H-1,8-naphthyridin-2-one.

Molecular Properties

Compound Name6-[3-oxo-3-(3-thiophen-2-yloxyazetidin-1-yl)prop-1-enyl]-3,4-dihydro-1H-1,8-naphthyridin-2-one
PubChem CID123240353
Molecular FormulaC18H17N3O3S
Molecular Weight355.42 g/mol
Exact Mass355.10
IUPAC Name6-[3-oxo-3-(3-thiophen-2-yloxyazetidin-1-yl)prop-1-enyl]-3,4-dihydro-1H-1,8-naphthyridin-2-one
SMILESO=C1CCc2cc(C=CC(=O)N3CC(Oc4cccs4)C3)cnc2N1
InChIInChI=1S/C18H17N3O3S/c22-15-5-4-13-8-12(9-19-18(13)20-15)3-6-16(23)21-10-14(11-21)24-17-2-1-7-25-17/h1-3,6-9,14H,4-5,10-11H2,(H,19,20,22)
InChIKeyIQGHPRILBIHFGP-UHFFFAOYSA-N
XLogP2.33
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.42
LogP ≤ 52.33
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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Related Compounds

6-[(E)-3-oxo-3-(3-thiophen-2-yloxyazetidin-1-yl)prop-1-enyl]-3,4-dihydro-1H-1,8-naphthyridin-2-one
CID 118318673
6-[3-oxo-3-(3-phenoxyazetidin-1-yl)prop-1-enyl]-3,4-dihydro-1H-1,8-naphthyridin-2-one
CID 70926941
6-[3-[3-[(4-bromothiophen-2-yl)methoxy]azetidin-1-yl]-3-oxoprop-1-enyl]-3,4-dihydro-1H-1,8-naphthyridin-2-one
CID 67154600
6-[3-[3-(2-methoxyethoxy)azetidin-1-yl]-3-oxoprop-1-enyl]-3,4-dihydro-1H-1,8-naphthyridin-2-one
CID 75971275
6-[(E)-3-[3-[(E)-but-2-enoxy]azetidin-1-yl]-3-oxoprop-1-enyl]-3,4-dihydro-1H-1,8-naphthyridin-2-one
CID 52950707
6-[3-(3-but-2-enoxyazetidin-1-yl)-3-oxoprop-1-enyl]-3,4-dihydro-1H-1,8-naphthyridin-2-one
CID 67154671
6-[(E)-3-(5-methoxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-3-oxoprop-1-enyl]-3,4-dihydro-1H-1,8-naphthyridin-2-one
CID 71262311
6-[(E)-3-[(3aR,6aS)-2-propan-2-yl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-3-oxoprop-1-enyl]-3,4-dihydro-1H-1,8-naphthyridin-2-one
CID 71262308
6-[3-(azetidin-1-yl)-3-oxoprop-1-enyl]-3,4-dihydro-1H-1,8-naphthyridin-2-one
CID 70926898
6-[3-[3-(3-ethoxypropoxy)azetidin-1-yl]-3-oxoprop-1-enyl]-3,4-dihydro-1H-1,8-naphthyridin-2-one
CID 67154795
3-(1-benzothiophen-2-ylmethoxy)azetidine;6-[(E)-3-[3-(1-benzothiophen-2-ylmethoxy)azetidin-1-yl]-3-oxoprop-1-enyl]-3,4-dihydro-1H-1,8-naphthyridin-2-one;(E)-3-(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-3-yl)prop-2-enoic acid;dihydrochloride
CID 159595208
6-[(E)-3-[3-[(3-methylphenoxy)methyl]azetidin-1-yl]-3-oxoprop-1-enyl]-3,4-dihydro-1H-1,8-naphthyridin-2-one
CID 118710277

Frequently Asked Questions

What is the IUPAC name of 6-[3-oxo-3-(3-thiophen-2-yloxyazetidin-1-yl)prop-1-enyl]-3,4-dihydro-1H-1,8-naphthyridin-2-one?
The IUPAC name of 6-[3-oxo-3-(3-thiophen-2-yloxyazetidin-1-yl)prop-1-enyl]-3,4-dihydro-1H-1,8-naphthyridin-2-one (CID 123240353) is 6-[3-oxo-3-(3-thiophen-2-yloxyazetidin-1-yl)prop-1-enyl]-3,4-dihydro-1H-1,8-naphthyridin-2-one.
What is the SMILES notation for 6-[3-oxo-3-(3-thiophen-2-yloxyazetidin-1-yl)prop-1-enyl]-3,4-dihydro-1H-1,8-naphthyridin-2-one?
The canonical SMILES for 6-[3-oxo-3-(3-thiophen-2-yloxyazetidin-1-yl)prop-1-enyl]-3,4-dihydro-1H-1,8-naphthyridin-2-one is O=C1CCc2cc(C=CC(=O)N3CC(Oc4cccs4)C3)cnc2N1.
What is the InChIKey of 6-[3-oxo-3-(3-thiophen-2-yloxyazetidin-1-yl)prop-1-enyl]-3,4-dihydro-1H-1,8-naphthyridin-2-one?
The InChIKey is IQGHPRILBIHFGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N3O3S/c22-15-5-4-13-8-12(9-19-18(13)20-15)3-6-16(23)21-10-14(11-21)24-17-2-1-7-25-17/h1-3,6-9,14H,4-5,10-11H2,(H,19,20,22).
What are the key properties of 6-[3-oxo-3-(3-thiophen-2-yloxyazetidin-1-yl)prop-1-enyl]-3,4-dihydro-1H-1,8-naphthyridin-2-one?
6-[3-oxo-3-(3-thiophen-2-yloxyazetidin-1-yl)prop-1-enyl]-3,4-dihydro-1H-1,8-naphthyridin-2-one has a molecular weight of 355.42 g/mol, XLogP of 2.33, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-oxo-3-(3-thiophen-2-yloxyazetidin-1-yl)prop-1-enyl]-3,4-dihydro-1H-1,8-naphthyridin-2-one is sourced from PubChem (CID 123240353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).