N-[(5-methoxy-2-methyl-3-phenyl-1-benzofuran-6-yl)methyl]-3-methylsulfanylaniline

C24H23NO2S — CID 2261165

IUPACN-[(5-methoxy-2-methyl-3-phenyl-1-benzofuran-6-yl)methyl]-3-methylsulfanylaniline
SMILESCOc1cc2c(-c3ccccc3)c(C)oc2cc1CNc1cccc(SC)c1
InChIInChI=1S/C24H23NO2S/c1-16-24(17-8-5-4-6-9-17)21-14-22(26-2)18(12-23(21)27-16)15-25-19-10-7-11-20(13-19)28-3/h4-14,25H,15H2,1-3H3
InChIKeyHGPDHDRWFDMBLN-UHFFFAOYSA-N
MW389.52 g/mol
LogP6.75
Rot. Bonds6

About N-[(5-methoxy-2-methyl-3-phenyl-1-benzofuran-6-yl)methyl]-3-methylsulfanylaniline

N-[(5-methoxy-2-methyl-3-phenyl-1-benzofuran-6-yl)methyl]-3-methylsulfanylaniline (PubChem CID 2261165) has the molecular formula C24H23NO2S and a molecular weight of 389.52 g/mol. Its IUPAC name is N-[(5-methoxy-2-methyl-3-phenyl-1-benzofuran-6-yl)methyl]-3-methylsulfanylaniline.

Molecular Properties

Compound NameN-[(5-methoxy-2-methyl-3-phenyl-1-benzofuran-6-yl)methyl]-3-methylsulfanylaniline
PubChem CID2261165
Molecular FormulaC24H23NO2S
Molecular Weight389.52 g/mol
Exact Mass389.14
IUPAC NameN-[(5-methoxy-2-methyl-3-phenyl-1-benzofuran-6-yl)methyl]-3-methylsulfanylaniline
SMILESCOc1cc2c(-c3ccccc3)c(C)oc2cc1CNc1cccc(SC)c1
InChIInChI=1S/C24H23NO2S/c1-16-24(17-8-5-4-6-9-17)21-14-22(26-2)18(12-23(21)27-16)15-25-19-10-7-11-20(13-19)28-3/h4-14,25H,15H2,1-3H3
InChIKeyHGPDHDRWFDMBLN-UHFFFAOYSA-N
XLogP6.75
TPSA34.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500389.52
LogP ≤ 56.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(5-methoxy-2-methyl-3-phenyl-1-benzofuran-6-yl)methyl]-3-methylsulfanylaniline?
The IUPAC name of N-[(5-methoxy-2-methyl-3-phenyl-1-benzofuran-6-yl)methyl]-3-methylsulfanylaniline (CID 2261165) is N-[(5-methoxy-2-methyl-3-phenyl-1-benzofuran-6-yl)methyl]-3-methylsulfanylaniline.
What is the SMILES notation for N-[(5-methoxy-2-methyl-3-phenyl-1-benzofuran-6-yl)methyl]-3-methylsulfanylaniline?
The canonical SMILES for N-[(5-methoxy-2-methyl-3-phenyl-1-benzofuran-6-yl)methyl]-3-methylsulfanylaniline is COc1cc2c(-c3ccccc3)c(C)oc2cc1CNc1cccc(SC)c1.
What is the InChIKey of N-[(5-methoxy-2-methyl-3-phenyl-1-benzofuran-6-yl)methyl]-3-methylsulfanylaniline?
The InChIKey is HGPDHDRWFDMBLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23NO2S/c1-16-24(17-8-5-4-6-9-17)21-14-22(26-2)18(12-23(21)27-16)15-25-19-10-7-11-20(13-19)28-3/h4-14,25H,15H2,1-3H3.
What are the key properties of N-[(5-methoxy-2-methyl-3-phenyl-1-benzofuran-6-yl)methyl]-3-methylsulfanylaniline?
N-[(5-methoxy-2-methyl-3-phenyl-1-benzofuran-6-yl)methyl]-3-methylsulfanylaniline has a molecular weight of 389.52 g/mol, XLogP of 6.75, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-methoxy-2-methyl-3-phenyl-1-benzofuran-6-yl)methyl]-3-methylsulfanylaniline is sourced from PubChem (CID 2261165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).