3-(1-benzothiophen-7-yl)-1-(cyclopropylmethyl)-6-[(1R,2R)-2-phenylcyclopropanecarbonyl]-7,8-dihydro-5H-1,6-naphthyridin-2-one

C30H28N2O2S — CID 26141745

IUPAC3-(1-benzothiophen-7-yl)-1-(cyclopropylmethyl)-6-[(1R,2R)-2-phenylcyclopropanecarbonyl]-7,8-dihydro-5H-1,6-naphthyridin-2-one
SMILESO=C([C@@H]1C[C@H]1c1ccccc1)N1CCc2c(cc(-c3cccc4ccsc34)c(=O)n2CC2CC2)C1
InChIInChI=1S/C30H28N2O2S/c33-29(26-16-24(26)20-5-2-1-3-6-20)31-13-11-27-22(18-31)15-25(30(34)32(27)17-19-9-10-19)23-8-4-7-21-12-14-35-28(21)23/h1-8,12,14-15,19,24,26H,9-11,13,16-18H2/t24-,26+/m0/s1
InChIKeyJVBZKTGLOUFRAE-AZGAKELHSA-N
MW480.63 g/mol
LogP5.83
Rot. Bonds5

About 3-(1-benzothiophen-7-yl)-1-(cyclopropylmethyl)-6-[(1R,2R)-2-phenylcyclopropanecarbonyl]-7,8-dihydro-5H-1,6-naphthyridin-2-one

3-(1-benzothiophen-7-yl)-1-(cyclopropylmethyl)-6-[(1R,2R)-2-phenylcyclopropanecarbonyl]-7,8-dihydro-5H-1,6-naphthyridin-2-one (PubChem CID 26141745) has the molecular formula C30H28N2O2S and a molecular weight of 480.63 g/mol. Its IUPAC name is 3-(1-benzothiophen-7-yl)-1-(cyclopropylmethyl)-6-[(1R,2R)-2-phenylcyclopropanecarbonyl]-7,8-dihydro-5H-1,6-naphthyridin-2-one.

Molecular Properties

Compound Name3-(1-benzothiophen-7-yl)-1-(cyclopropylmethyl)-6-[(1R,2R)-2-phenylcyclopropanecarbonyl]-7,8-dihydro-5H-1,6-naphthyridin-2-one
PubChem CID26141745
Molecular FormulaC30H28N2O2S
Molecular Weight480.63 g/mol
Exact Mass480.19
IUPAC Name3-(1-benzothiophen-7-yl)-1-(cyclopropylmethyl)-6-[(1R,2R)-2-phenylcyclopropanecarbonyl]-7,8-dihydro-5H-1,6-naphthyridin-2-one
SMILESO=C([C@@H]1C[C@H]1c1ccccc1)N1CCc2c(cc(-c3cccc4ccsc34)c(=O)n2CC2CC2)C1
InChIInChI=1S/C30H28N2O2S/c33-29(26-16-24(26)20-5-2-1-3-6-20)31-13-11-27-22(18-31)15-25(30(34)32(27)17-19-9-10-19)23-8-4-7-21-12-14-35-28(21)23/h1-8,12,14-15,19,24,26H,9-11,13,16-18H2/t24-,26+/m0/s1
InChIKeyJVBZKTGLOUFRAE-AZGAKELHSA-N
XLogP5.83
TPSA42.31 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.63
LogP ≤ 55.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 3-(1-benzothiophen-7-yl)-1-(cyclopropylmethyl)-6-[(1R,2R)-2-phenylcyclopropanecarbonyl]-7,8-dihydro-5H-1,6-naphthyridin-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-(1-benzothiophen-7-yl)-1-(cyclopropylmethyl)-6-[(1R,2R)-2-phenylcyclopropanecarbonyl]-7,8-dihydro-5H-1,6-naphthyridin-2-one?
The IUPAC name of 3-(1-benzothiophen-7-yl)-1-(cyclopropylmethyl)-6-[(1R,2R)-2-phenylcyclopropanecarbonyl]-7,8-dihydro-5H-1,6-naphthyridin-2-one (CID 26141745) is 3-(1-benzothiophen-7-yl)-1-(cyclopropylmethyl)-6-[(1R,2R)-2-phenylcyclopropanecarbonyl]-7,8-dihydro-5H-1,6-naphthyridin-2-one.
What is the SMILES notation for 3-(1-benzothiophen-7-yl)-1-(cyclopropylmethyl)-6-[(1R,2R)-2-phenylcyclopropanecarbonyl]-7,8-dihydro-5H-1,6-naphthyridin-2-one?
The canonical SMILES for 3-(1-benzothiophen-7-yl)-1-(cyclopropylmethyl)-6-[(1R,2R)-2-phenylcyclopropanecarbonyl]-7,8-dihydro-5H-1,6-naphthyridin-2-one is O=C([C@@H]1C[C@H]1c1ccccc1)N1CCc2c(cc(-c3cccc4ccsc34)c(=O)n2CC2CC2)C1.
What is the InChIKey of 3-(1-benzothiophen-7-yl)-1-(cyclopropylmethyl)-6-[(1R,2R)-2-phenylcyclopropanecarbonyl]-7,8-dihydro-5H-1,6-naphthyridin-2-one?
The InChIKey is JVBZKTGLOUFRAE-AZGAKELHSA-N. The full InChI is InChI=1S/C30H28N2O2S/c33-29(26-16-24(26)20-5-2-1-3-6-20)31-13-11-27-22(18-31)15-25(30(34)32(27)17-19-9-10-19)23-8-4-7-21-12-14-35-28(21)23/h1-8,12,14-15,19,24,26H,9-11,13,16-18H2/t24-,26+/m0/s1.
What are the key properties of 3-(1-benzothiophen-7-yl)-1-(cyclopropylmethyl)-6-[(1R,2R)-2-phenylcyclopropanecarbonyl]-7,8-dihydro-5H-1,6-naphthyridin-2-one?
3-(1-benzothiophen-7-yl)-1-(cyclopropylmethyl)-6-[(1R,2R)-2-phenylcyclopropanecarbonyl]-7,8-dihydro-5H-1,6-naphthyridin-2-one has a molecular weight of 480.63 g/mol, XLogP of 5.83, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-benzothiophen-7-yl)-1-(cyclopropylmethyl)-6-[(1R,2R)-2-phenylcyclopropanecarbonyl]-7,8-dihydro-5H-1,6-naphthyridin-2-one is sourced from PubChem (CID 26141745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).