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

C23H21N3O2S — CID 118710283

IUPAC6-[(E)-3-[3-(3-methyl-1-benzothiophen-2-yl)azetidin-1-yl]-3-oxoprop-1-enyl]-3,4-dihydro-1H-1,8-naphthyridin-2-one
SMILESCc1c(C2CN(C(=O)/C=C/c3cnc4c(c3)CCC(=O)N4)C2)sc2ccccc12
InChIInChI=1S/C23H21N3O2S/c1-14-18-4-2-3-5-19(18)29-22(14)17-12-26(13-17)21(28)9-6-15-10-16-7-8-20(27)25-23(16)24-11-15/h2-6,9-11,17H,7-8,12-13H2,1H3,(H,24,25,27)/b9-6+
InChIKeyAFINXHDSKJHHKG-RMKNXTFCSA-N
MW403.51 g/mol
LogP4.13
Rot. Bonds3

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

6-[(E)-3-[3-(3-methyl-1-benzothiophen-2-yl)azetidin-1-yl]-3-oxoprop-1-enyl]-3,4-dihydro-1H-1,8-naphthyridin-2-one (PubChem CID 118710283) has the molecular formula C23H21N3O2S and a molecular weight of 403.51 g/mol. Its IUPAC name is 6-[(E)-3-[3-(3-methyl-1-benzothiophen-2-yl)azetidin-1-yl]-3-oxoprop-1-enyl]-3,4-dihydro-1H-1,8-naphthyridin-2-one.

Molecular Properties

Compound Name6-[(E)-3-[3-(3-methyl-1-benzothiophen-2-yl)azetidin-1-yl]-3-oxoprop-1-enyl]-3,4-dihydro-1H-1,8-naphthyridin-2-one
PubChem CID118710283
Molecular FormulaC23H21N3O2S
Molecular Weight403.51 g/mol
Exact Mass403.14
IUPAC Name6-[(E)-3-[3-(3-methyl-1-benzothiophen-2-yl)azetidin-1-yl]-3-oxoprop-1-enyl]-3,4-dihydro-1H-1,8-naphthyridin-2-one
SMILESCc1c(C2CN(C(=O)/C=C/c3cnc4c(c3)CCC(=O)N4)C2)sc2ccccc12
InChIInChI=1S/C23H21N3O2S/c1-14-18-4-2-3-5-19(18)29-22(14)17-12-26(13-17)21(28)9-6-15-10-16-7-8-20(27)25-23(16)24-11-15/h2-6,9-11,17H,7-8,12-13H2,1H3,(H,24,25,27)/b9-6+
InChIKeyAFINXHDSKJHHKG-RMKNXTFCSA-N
XLogP4.13
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.51
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-[3-(3-methyl-1-benzothiophen-2-yl)azetidin-1-yl]-3-oxoprop-1-enyl]-3,4-dihydro-1H-1,8-naphthyridin-2-one?
The IUPAC name of 6-[(E)-3-[3-(3-methyl-1-benzothiophen-2-yl)azetidin-1-yl]-3-oxoprop-1-enyl]-3,4-dihydro-1H-1,8-naphthyridin-2-one (CID 118710283) is 6-[(E)-3-[3-(3-methyl-1-benzothiophen-2-yl)azetidin-1-yl]-3-oxoprop-1-enyl]-3,4-dihydro-1H-1,8-naphthyridin-2-one.
What is the SMILES notation for 6-[(E)-3-[3-(3-methyl-1-benzothiophen-2-yl)azetidin-1-yl]-3-oxoprop-1-enyl]-3,4-dihydro-1H-1,8-naphthyridin-2-one?
The canonical SMILES for 6-[(E)-3-[3-(3-methyl-1-benzothiophen-2-yl)azetidin-1-yl]-3-oxoprop-1-enyl]-3,4-dihydro-1H-1,8-naphthyridin-2-one is Cc1c(C2CN(C(=O)/C=C/c3cnc4c(c3)CCC(=O)N4)C2)sc2ccccc12.
What is the InChIKey of 6-[(E)-3-[3-(3-methyl-1-benzothiophen-2-yl)azetidin-1-yl]-3-oxoprop-1-enyl]-3,4-dihydro-1H-1,8-naphthyridin-2-one?
The InChIKey is AFINXHDSKJHHKG-RMKNXTFCSA-N. The full InChI is InChI=1S/C23H21N3O2S/c1-14-18-4-2-3-5-19(18)29-22(14)17-12-26(13-17)21(28)9-6-15-10-16-7-8-20(27)25-23(16)24-11-15/h2-6,9-11,17H,7-8,12-13H2,1H3,(H,24,25,27)/b9-6+.
What are the key properties of 6-[(E)-3-[3-(3-methyl-1-benzothiophen-2-yl)azetidin-1-yl]-3-oxoprop-1-enyl]-3,4-dihydro-1H-1,8-naphthyridin-2-one?
6-[(E)-3-[3-(3-methyl-1-benzothiophen-2-yl)azetidin-1-yl]-3-oxoprop-1-enyl]-3,4-dihydro-1H-1,8-naphthyridin-2-one has a molecular weight of 403.51 g/mol, XLogP of 4.13, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(E)-3-[3-(3-methyl-1-benzothiophen-2-yl)azetidin-1-yl]-3-oxoprop-1-enyl]-3,4-dihydro-1H-1,8-naphthyridin-2-one is sourced from PubChem (CID 118710283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).