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

C27H30N2O2S — CID 26137537

IUPAC3-(1-benzothiophen-7-yl)-1-(cyclopropylmethyl)-6-[(1R,2S)-2-propylcyclopropanecarbonyl]-7,8-dihydro-5H-1,6-naphthyridin-2-one
SMILESCCC[C@H]1C[C@H]1C(=O)N1CCc2c(cc(-c3cccc4ccsc34)c(=O)n2CC2CC2)C1
InChIInChI=1S/C27H30N2O2S/c1-2-4-19-13-22(19)26(30)28-11-9-24-20(16-28)14-23(27(31)29(24)15-17-7-8-17)21-6-3-5-18-10-12-32-25(18)21/h3,5-6,10,12,14,17,19,22H,2,4,7-9,11,13,15-16H2,1H3/t19-,22+/m0/s1
InChIKeyHCHMEIRKLDBVPB-SIKLNZKXSA-N
MW446.62 g/mol
LogP5.46
Rot. Bonds6

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

3-(1-benzothiophen-7-yl)-1-(cyclopropylmethyl)-6-[(1R,2S)-2-propylcyclopropanecarbonyl]-7,8-dihydro-5H-1,6-naphthyridin-2-one (PubChem CID 26137537) has the molecular formula C27H30N2O2S and a molecular weight of 446.62 g/mol. Its IUPAC name is 3-(1-benzothiophen-7-yl)-1-(cyclopropylmethyl)-6-[(1R,2S)-2-propylcyclopropanecarbonyl]-7,8-dihydro-5H-1,6-naphthyridin-2-one.

Molecular Properties

Compound Name3-(1-benzothiophen-7-yl)-1-(cyclopropylmethyl)-6-[(1R,2S)-2-propylcyclopropanecarbonyl]-7,8-dihydro-5H-1,6-naphthyridin-2-one
PubChem CID26137537
Molecular FormulaC27H30N2O2S
Molecular Weight446.62 g/mol
Exact Mass446.20
IUPAC Name3-(1-benzothiophen-7-yl)-1-(cyclopropylmethyl)-6-[(1R,2S)-2-propylcyclopropanecarbonyl]-7,8-dihydro-5H-1,6-naphthyridin-2-one
SMILESCCC[C@H]1C[C@H]1C(=O)N1CCc2c(cc(-c3cccc4ccsc34)c(=O)n2CC2CC2)C1
InChIInChI=1S/C27H30N2O2S/c1-2-4-19-13-22(19)26(30)28-11-9-24-20(16-28)14-23(27(31)29(24)15-17-7-8-17)21-6-3-5-18-10-12-32-25(18)21/h3,5-6,10,12,14,17,19,22H,2,4,7-9,11,13,15-16H2,1H3/t19-,22+/m0/s1
InChIKeyHCHMEIRKLDBVPB-SIKLNZKXSA-N
XLogP5.46
TPSA42.31 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.62
LogP ≤ 55.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 3-(1-benzothiophen-7-yl)-1-(cyclopropylmethyl)-6-[(1R,2S)-2-propylcyclopropanecarbonyl]-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,2S)-2-propylcyclopropanecarbonyl]-7,8-dihydro-5H-1,6-naphthyridin-2-one?
The IUPAC name of 3-(1-benzothiophen-7-yl)-1-(cyclopropylmethyl)-6-[(1R,2S)-2-propylcyclopropanecarbonyl]-7,8-dihydro-5H-1,6-naphthyridin-2-one (CID 26137537) is 3-(1-benzothiophen-7-yl)-1-(cyclopropylmethyl)-6-[(1R,2S)-2-propylcyclopropanecarbonyl]-7,8-dihydro-5H-1,6-naphthyridin-2-one.
What is the SMILES notation for 3-(1-benzothiophen-7-yl)-1-(cyclopropylmethyl)-6-[(1R,2S)-2-propylcyclopropanecarbonyl]-7,8-dihydro-5H-1,6-naphthyridin-2-one?
The canonical SMILES for 3-(1-benzothiophen-7-yl)-1-(cyclopropylmethyl)-6-[(1R,2S)-2-propylcyclopropanecarbonyl]-7,8-dihydro-5H-1,6-naphthyridin-2-one is CCC[C@H]1C[C@H]1C(=O)N1CCc2c(cc(-c3cccc4ccsc34)c(=O)n2CC2CC2)C1.
What is the InChIKey of 3-(1-benzothiophen-7-yl)-1-(cyclopropylmethyl)-6-[(1R,2S)-2-propylcyclopropanecarbonyl]-7,8-dihydro-5H-1,6-naphthyridin-2-one?
The InChIKey is HCHMEIRKLDBVPB-SIKLNZKXSA-N. The full InChI is InChI=1S/C27H30N2O2S/c1-2-4-19-13-22(19)26(30)28-11-9-24-20(16-28)14-23(27(31)29(24)15-17-7-8-17)21-6-3-5-18-10-12-32-25(18)21/h3,5-6,10,12,14,17,19,22H,2,4,7-9,11,13,15-16H2,1H3/t19-,22+/m0/s1.
What are the key properties of 3-(1-benzothiophen-7-yl)-1-(cyclopropylmethyl)-6-[(1R,2S)-2-propylcyclopropanecarbonyl]-7,8-dihydro-5H-1,6-naphthyridin-2-one?
3-(1-benzothiophen-7-yl)-1-(cyclopropylmethyl)-6-[(1R,2S)-2-propylcyclopropanecarbonyl]-7,8-dihydro-5H-1,6-naphthyridin-2-one has a molecular weight of 446.62 g/mol, XLogP of 5.46, 6 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,2S)-2-propylcyclopropanecarbonyl]-7,8-dihydro-5H-1,6-naphthyridin-2-one is sourced from PubChem (CID 26137537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).