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

C46H46Cl2N6O7S2 — CID 159595208

About 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

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 (PubChem CID 159595208) has the molecular formula C46H46Cl2N6O7S2 and a molecular weight of 929.95 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 159595208
• Molecular Formula: C46H46Cl2N6O7S2
• Molecular Weight: 929.95 g/mol
• Exact Mass: 928.22
• IUPAC Name: 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
• SMILES: Cl.Cl.O=C(O)/C=C/c1cnc2c(c1)CCC(=O)N2.O=C1CCc2cc(/C=C/C(=O)N3CC(OCc4cc5ccccc5s4)C3)cnc2N1.c1ccc2sc(COC3CNC3)cc2c1
• InChI: InChI=1S/C23H21N3O3S.C12H13NOS.C11H10N2O3.2ClH/c27-21-7-6-17-9-15(11-24-23(17)25-21)5-8-22(28)26-12-18(13-26)29-14-19-10-16-3-1-2-4-20(16)30-19;1-2-4-12-9(3-1)5-11(15-12)8-14-10-6-13-7-10;14-9-3-2-8-5-7(1-4-10(15)16)6-12-11(8)13-9;;/h1-5,8-11,18H,6-7,12-14H2,(H,24,25,27);1-5,10,13H,6-8H2;1,4-6H,2-3H2,(H,15,16)(H,12,13,14);2*1H/b8-5+;;4-1+
• InChIKey: GKLSDHXOAMORPY-HPCDGQAYSA-N
• XLogP: 7.92
• TPSA: 172.08 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	929.95
LogP ≤ 5	7.92
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is Cl.Cl.O=C(O)/C=C/c1cnc2c(c1)CCC(=O)N2.O=C1CCc2cc(/C=C/C(=O)N3CC(OCc4cc5ccccc5s4)C3)cnc2N1.c1ccc2sc(COC3CNC3)cc2c1.

What is the InChIKey of 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?

The InChIKey is GKLSDHXOAMORPY-HPCDGQAYSA-N. The full InChI is InChI=1S/C23H21N3O3S.C12H13NOS.C11H10N2O3.2ClH/c27-21-7-6-17-9-15(11-24-23(17)25-21)5-8-22(28)26-12-18(13-26)29-14-19-10-16-3-1-2-4-20(16)30-19;1-2-4-12-9(3-1)5-11(15-12)8-14-10-6-13-7-10;14-9-3-2-8-5-7(1-4-10(15)16)6-12-11(8)13-9;;/h1-5,8-11,18H,6-7,12-14H2,(H,24,25,27);1-5,10,13H,6-8H2;1,4-6H,2-3H2,(H,15,16)(H,12,13,14);2*1H/b8-5+;;4-1+;;.

What are the key properties of 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?

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 has a molecular weight of 929.95 g/mol, XLogP of 7.92, 10 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 159595208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).