6-[3-[3-[(4-bromothiophen-2-yl)methoxy]azetidin-1-yl]-3-oxoprop-1-enyl]-3,4-dihydro-1H-1,8-naphthyridin-2-one

C19H18BrN3O3S — CID 67154600

IUPAC6-[3-[3-[(4-bromothiophen-2-yl)methoxy]azetidin-1-yl]-3-oxoprop-1-enyl]-3,4-dihydro-1H-1,8-naphthyridin-2-one
SMILESO=C1CCc2cc(C=CC(=O)N3CC(OCc4cc(Br)cs4)C3)cnc2N1
InChIInChI=1S/C19H18BrN3O3S/c20-14-6-16(27-11-14)10-26-15-8-23(9-15)18(25)4-1-12-5-13-2-3-17(24)22-19(13)21-7-12/h1,4-7,11,15H,2-3,8-10H2,(H,21,22,24)
InChIKeyZIRROQDMKBOMQJ-UHFFFAOYSA-N
MW448.34 g/mol
LogP3.23
Rot. Bonds5

About 6-[3-[3-[(4-bromothiophen-2-yl)methoxy]azetidin-1-yl]-3-oxoprop-1-enyl]-3,4-dihydro-1H-1,8-naphthyridin-2-one

6-[3-[3-[(4-bromothiophen-2-yl)methoxy]azetidin-1-yl]-3-oxoprop-1-enyl]-3,4-dihydro-1H-1,8-naphthyridin-2-one (PubChem CID 67154600) has the molecular formula C19H18BrN3O3S and a molecular weight of 448.34 g/mol. Its IUPAC name is 6-[3-[3-[(4-bromothiophen-2-yl)methoxy]azetidin-1-yl]-3-oxoprop-1-enyl]-3,4-dihydro-1H-1,8-naphthyridin-2-one.

Molecular Properties

Compound Name6-[3-[3-[(4-bromothiophen-2-yl)methoxy]azetidin-1-yl]-3-oxoprop-1-enyl]-3,4-dihydro-1H-1,8-naphthyridin-2-one
PubChem CID67154600
Molecular FormulaC19H18BrN3O3S
Molecular Weight448.34 g/mol
Exact Mass447.03
IUPAC Name6-[3-[3-[(4-bromothiophen-2-yl)methoxy]azetidin-1-yl]-3-oxoprop-1-enyl]-3,4-dihydro-1H-1,8-naphthyridin-2-one
SMILESO=C1CCc2cc(C=CC(=O)N3CC(OCc4cc(Br)cs4)C3)cnc2N1
InChIInChI=1S/C19H18BrN3O3S/c20-14-6-16(27-11-14)10-26-15-8-23(9-15)18(25)4-1-12-5-13-2-3-17(24)22-19(13)21-7-12/h1,4-7,11,15H,2-3,8-10H2,(H,21,22,24)
InChIKeyZIRROQDMKBOMQJ-UHFFFAOYSA-N
XLogP3.23
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.34
LogP ≤ 53.23
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-[3-[3-[(4-bromothiophen-2-yl)methoxy]azetidin-1-yl]-3-oxoprop-1-enyl]-3,4-dihydro-1H-1,8-naphthyridin-2-one?
The IUPAC name of 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) is 6-[3-[3-[(4-bromothiophen-2-yl)methoxy]azetidin-1-yl]-3-oxoprop-1-enyl]-3,4-dihydro-1H-1,8-naphthyridin-2-one.
What is the SMILES notation for 6-[3-[3-[(4-bromothiophen-2-yl)methoxy]azetidin-1-yl]-3-oxoprop-1-enyl]-3,4-dihydro-1H-1,8-naphthyridin-2-one?
The canonical SMILES for 6-[3-[3-[(4-bromothiophen-2-yl)methoxy]azetidin-1-yl]-3-oxoprop-1-enyl]-3,4-dihydro-1H-1,8-naphthyridin-2-one is O=C1CCc2cc(C=CC(=O)N3CC(OCc4cc(Br)cs4)C3)cnc2N1.
What is the InChIKey of 6-[3-[3-[(4-bromothiophen-2-yl)methoxy]azetidin-1-yl]-3-oxoprop-1-enyl]-3,4-dihydro-1H-1,8-naphthyridin-2-one?
The InChIKey is ZIRROQDMKBOMQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18BrN3O3S/c20-14-6-16(27-11-14)10-26-15-8-23(9-15)18(25)4-1-12-5-13-2-3-17(24)22-19(13)21-7-12/h1,4-7,11,15H,2-3,8-10H2,(H,21,22,24).
What are the key properties of 6-[3-[3-[(4-bromothiophen-2-yl)methoxy]azetidin-1-yl]-3-oxoprop-1-enyl]-3,4-dihydro-1H-1,8-naphthyridin-2-one?
6-[3-[3-[(4-bromothiophen-2-yl)methoxy]azetidin-1-yl]-3-oxoprop-1-enyl]-3,4-dihydro-1H-1,8-naphthyridin-2-one has a molecular weight of 448.34 g/mol, XLogP of 3.23, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-[3-[(4-bromothiophen-2-yl)methoxy]azetidin-1-yl]-3-oxoprop-1-enyl]-3,4-dihydro-1H-1,8-naphthyridin-2-one is sourced from PubChem (CID 67154600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).