6-[(E)-3-[4-[(3-chlorothiophen-2-yl)methyl]-3,6-dihydro-2H-pyridin-1-yl]-3-oxoprop-1-enyl]-3,4-dihydro-1H-1,8-naphthyridin-2-one

C21H20ClN3O2S — CID 71598783

IUPAC6-[(E)-3-[4-[(3-chlorothiophen-2-yl)methyl]-3,6-dihydro-2H-pyridin-1-yl]-3-oxoprop-1-enyl]-3,4-dihydro-1H-1,8-naphthyridin-2-one
SMILESO=C1CCc2cc(/C=C/C(=O)N3CC=C(Cc4sccc4Cl)CC3)cnc2N1
InChIInChI=1S/C21H20ClN3O2S/c22-17-7-10-28-18(17)12-14-5-8-25(9-6-14)20(27)4-1-15-11-16-2-3-19(26)24-21(16)23-13-15/h1,4-5,7,10-11,13H,2-3,6,8-9,12H2,(H,23,24,26)/b4-1+
InChIKeyVCOGKYBNDOIWET-DAFODLJHSA-N
MW413.93 g/mol
LogP4.10
Rot. Bonds4

About 6-[(E)-3-[4-[(3-chlorothiophen-2-yl)methyl]-3,6-dihydro-2H-pyridin-1-yl]-3-oxoprop-1-enyl]-3,4-dihydro-1H-1,8-naphthyridin-2-one

6-[(E)-3-[4-[(3-chlorothiophen-2-yl)methyl]-3,6-dihydro-2H-pyridin-1-yl]-3-oxoprop-1-enyl]-3,4-dihydro-1H-1,8-naphthyridin-2-one (PubChem CID 71598783) has the molecular formula C21H20ClN3O2S and a molecular weight of 413.93 g/mol. Its IUPAC name is 6-[(E)-3-[4-[(3-chlorothiophen-2-yl)methyl]-3,6-dihydro-2H-pyridin-1-yl]-3-oxoprop-1-enyl]-3,4-dihydro-1H-1,8-naphthyridin-2-one.

Molecular Properties

Compound Name6-[(E)-3-[4-[(3-chlorothiophen-2-yl)methyl]-3,6-dihydro-2H-pyridin-1-yl]-3-oxoprop-1-enyl]-3,4-dihydro-1H-1,8-naphthyridin-2-one
PubChem CID71598783
Molecular FormulaC21H20ClN3O2S
Molecular Weight413.93 g/mol
Exact Mass413.10
IUPAC Name6-[(E)-3-[4-[(3-chlorothiophen-2-yl)methyl]-3,6-dihydro-2H-pyridin-1-yl]-3-oxoprop-1-enyl]-3,4-dihydro-1H-1,8-naphthyridin-2-one
SMILESO=C1CCc2cc(/C=C/C(=O)N3CC=C(Cc4sccc4Cl)CC3)cnc2N1
InChIInChI=1S/C21H20ClN3O2S/c22-17-7-10-28-18(17)12-14-5-8-25(9-6-14)20(27)4-1-15-11-16-2-3-19(26)24-21(16)23-13-15/h1,4-5,7,10-11,13H,2-3,6,8-9,12H2,(H,23,24,26)/b4-1+
InChIKeyVCOGKYBNDOIWET-DAFODLJHSA-N
XLogP4.10
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.93
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-[(E)-3-[4-[(3-chlorothiophen-2-yl)methyl]-3,6-dihydro-2H-pyridin-1-yl]-3-oxoprop-1-enyl]-3,4-dihydro-1H-1,8-naphthyridin-2-one?
The IUPAC name of 6-[(E)-3-[4-[(3-chlorothiophen-2-yl)methyl]-3,6-dihydro-2H-pyridin-1-yl]-3-oxoprop-1-enyl]-3,4-dihydro-1H-1,8-naphthyridin-2-one (CID 71598783) is 6-[(E)-3-[4-[(3-chlorothiophen-2-yl)methyl]-3,6-dihydro-2H-pyridin-1-yl]-3-oxoprop-1-enyl]-3,4-dihydro-1H-1,8-naphthyridin-2-one.
What is the SMILES notation for 6-[(E)-3-[4-[(3-chlorothiophen-2-yl)methyl]-3,6-dihydro-2H-pyridin-1-yl]-3-oxoprop-1-enyl]-3,4-dihydro-1H-1,8-naphthyridin-2-one?
The canonical SMILES for 6-[(E)-3-[4-[(3-chlorothiophen-2-yl)methyl]-3,6-dihydro-2H-pyridin-1-yl]-3-oxoprop-1-enyl]-3,4-dihydro-1H-1,8-naphthyridin-2-one is O=C1CCc2cc(/C=C/C(=O)N3CC=C(Cc4sccc4Cl)CC3)cnc2N1.
What is the InChIKey of 6-[(E)-3-[4-[(3-chlorothiophen-2-yl)methyl]-3,6-dihydro-2H-pyridin-1-yl]-3-oxoprop-1-enyl]-3,4-dihydro-1H-1,8-naphthyridin-2-one?
The InChIKey is VCOGKYBNDOIWET-DAFODLJHSA-N. The full InChI is InChI=1S/C21H20ClN3O2S/c22-17-7-10-28-18(17)12-14-5-8-25(9-6-14)20(27)4-1-15-11-16-2-3-19(26)24-21(16)23-13-15/h1,4-5,7,10-11,13H,2-3,6,8-9,12H2,(H,23,24,26)/b4-1+.
What are the key properties of 6-[(E)-3-[4-[(3-chlorothiophen-2-yl)methyl]-3,6-dihydro-2H-pyridin-1-yl]-3-oxoprop-1-enyl]-3,4-dihydro-1H-1,8-naphthyridin-2-one?
6-[(E)-3-[4-[(3-chlorothiophen-2-yl)methyl]-3,6-dihydro-2H-pyridin-1-yl]-3-oxoprop-1-enyl]-3,4-dihydro-1H-1,8-naphthyridin-2-one has a molecular weight of 413.93 g/mol, XLogP of 4.10, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(E)-3-[4-[(3-chlorothiophen-2-yl)methyl]-3,6-dihydro-2H-pyridin-1-yl]-3-oxoprop-1-enyl]-3,4-dihydro-1H-1,8-naphthyridin-2-one is sourced from PubChem (CID 71598783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).