3-(1-benzothiophen-3-yl)-6-[(3-hydroxyphenyl)methyl]-1-methyl-7,8-dihydro-5H-1,6-naphthyridin-2-one

C24H22N2O2S — CID 26227635

IUPAC3-(1-benzothiophen-3-yl)-6-[(3-hydroxyphenyl)methyl]-1-methyl-7,8-dihydro-5H-1,6-naphthyridin-2-one
SMILESCn1c2c(cc(-c3csc4ccccc34)c1=O)CN(Cc1cccc(O)c1)CC2
InChIInChI=1S/C24H22N2O2S/c1-25-22-9-10-26(13-16-5-4-6-18(27)11-16)14-17(22)12-20(24(25)28)21-15-29-23-8-3-2-7-19(21)23/h2-8,11-12,15,27H,9-10,13-14H2,1H3
InChIKeyVVWBFGNSCGVHJC-UHFFFAOYSA-N
MW402.52 g/mol
LogP4.53
Rot. Bonds3

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

3-(1-benzothiophen-3-yl)-6-[(3-hydroxyphenyl)methyl]-1-methyl-7,8-dihydro-5H-1,6-naphthyridin-2-one (PubChem CID 26227635) has the molecular formula C24H22N2O2S and a molecular weight of 402.52 g/mol. Its IUPAC name is 3-(1-benzothiophen-3-yl)-6-[(3-hydroxyphenyl)methyl]-1-methyl-7,8-dihydro-5H-1,6-naphthyridin-2-one.

Molecular Properties

Compound Name3-(1-benzothiophen-3-yl)-6-[(3-hydroxyphenyl)methyl]-1-methyl-7,8-dihydro-5H-1,6-naphthyridin-2-one
PubChem CID26227635
Molecular FormulaC24H22N2O2S
Molecular Weight402.52 g/mol
Exact Mass402.14
IUPAC Name3-(1-benzothiophen-3-yl)-6-[(3-hydroxyphenyl)methyl]-1-methyl-7,8-dihydro-5H-1,6-naphthyridin-2-one
SMILESCn1c2c(cc(-c3csc4ccccc34)c1=O)CN(Cc1cccc(O)c1)CC2
InChIInChI=1S/C24H22N2O2S/c1-25-22-9-10-26(13-16-5-4-6-18(27)11-16)14-17(22)12-20(24(25)28)21-15-29-23-8-3-2-7-19(21)23/h2-8,11-12,15,27H,9-10,13-14H2,1H3
InChIKeyVVWBFGNSCGVHJC-UHFFFAOYSA-N
XLogP4.53
TPSA45.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.52
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(1-benzothiophen-3-yl)-6-[(3-hydroxyphenyl)methyl]-1-methyl-7,8-dihydro-5H-1,6-naphthyridin-2-one?
The IUPAC name of 3-(1-benzothiophen-3-yl)-6-[(3-hydroxyphenyl)methyl]-1-methyl-7,8-dihydro-5H-1,6-naphthyridin-2-one (CID 26227635) is 3-(1-benzothiophen-3-yl)-6-[(3-hydroxyphenyl)methyl]-1-methyl-7,8-dihydro-5H-1,6-naphthyridin-2-one.
What is the SMILES notation for 3-(1-benzothiophen-3-yl)-6-[(3-hydroxyphenyl)methyl]-1-methyl-7,8-dihydro-5H-1,6-naphthyridin-2-one?
The canonical SMILES for 3-(1-benzothiophen-3-yl)-6-[(3-hydroxyphenyl)methyl]-1-methyl-7,8-dihydro-5H-1,6-naphthyridin-2-one is Cn1c2c(cc(-c3csc4ccccc34)c1=O)CN(Cc1cccc(O)c1)CC2.
What is the InChIKey of 3-(1-benzothiophen-3-yl)-6-[(3-hydroxyphenyl)methyl]-1-methyl-7,8-dihydro-5H-1,6-naphthyridin-2-one?
The InChIKey is VVWBFGNSCGVHJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N2O2S/c1-25-22-9-10-26(13-16-5-4-6-18(27)11-16)14-17(22)12-20(24(25)28)21-15-29-23-8-3-2-7-19(21)23/h2-8,11-12,15,27H,9-10,13-14H2,1H3.
What are the key properties of 3-(1-benzothiophen-3-yl)-6-[(3-hydroxyphenyl)methyl]-1-methyl-7,8-dihydro-5H-1,6-naphthyridin-2-one?
3-(1-benzothiophen-3-yl)-6-[(3-hydroxyphenyl)methyl]-1-methyl-7,8-dihydro-5H-1,6-naphthyridin-2-one has a molecular weight of 402.52 g/mol, XLogP of 4.53, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-benzothiophen-3-yl)-6-[(3-hydroxyphenyl)methyl]-1-methyl-7,8-dihydro-5H-1,6-naphthyridin-2-one is sourced from PubChem (CID 26227635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).