2-[2-(3,4-dihydro-2H-chromen-6-yl)-3-methyl-5-(2-phenylethylsulfinylamino)phenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid

C30H35NO5S — CID 155373163

IUPAC2-[2-(3,4-dihydro-2H-chromen-6-yl)-3-methyl-5-(2-phenylethylsulfinylamino)phenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
SMILESCc1cc(NS(=O)CCc2ccccc2)cc(C(OC(C)(C)C)C(=O)O)c1-c1ccc2c(c1)CCCO2
InChIInChI=1S/C30H35NO5S/c1-20-17-24(31-37(34)16-14-21-9-6-5-7-10-21)19-25(28(29(32)33)36-30(2,3)4)27(20)23-12-13-26-22(18-23)11-8-15-35-26/h5-7,9-10,12-13,17-19,28,31H,8,11,14-16H2,1-4H3,(H,32,33)
InChIKeyWESWKZPBWNPTLF-UHFFFAOYSA-N
MW521.68 g/mol
LogP6.25
Rot. Bonds9

About 2-[2-(3,4-dihydro-2H-chromen-6-yl)-3-methyl-5-(2-phenylethylsulfinylamino)phenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid

2-[2-(3,4-dihydro-2H-chromen-6-yl)-3-methyl-5-(2-phenylethylsulfinylamino)phenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (PubChem CID 155373163) has the molecular formula C30H35NO5S and a molecular weight of 521.68 g/mol. Its IUPAC name is 2-[2-(3,4-dihydro-2H-chromen-6-yl)-3-methyl-5-(2-phenylethylsulfinylamino)phenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.

Molecular Properties

Compound Name2-[2-(3,4-dihydro-2H-chromen-6-yl)-3-methyl-5-(2-phenylethylsulfinylamino)phenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
PubChem CID155373163
Molecular FormulaC30H35NO5S
Molecular Weight521.68 g/mol
Exact Mass521.22
IUPAC Name2-[2-(3,4-dihydro-2H-chromen-6-yl)-3-methyl-5-(2-phenylethylsulfinylamino)phenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
SMILESCc1cc(NS(=O)CCc2ccccc2)cc(C(OC(C)(C)C)C(=O)O)c1-c1ccc2c(c1)CCCO2
InChIInChI=1S/C30H35NO5S/c1-20-17-24(31-37(34)16-14-21-9-6-5-7-10-21)19-25(28(29(32)33)36-30(2,3)4)27(20)23-12-13-26-22(18-23)11-8-15-35-26/h5-7,9-10,12-13,17-19,28,31H,8,11,14-16H2,1-4H3,(H,32,33)
InChIKeyWESWKZPBWNPTLF-UHFFFAOYSA-N
XLogP6.25
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.68
LogP ≤ 56.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(3,4-dihydro-2H-chromen-6-yl)-3-methyl-5-(2-phenylethylsulfinylamino)phenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The IUPAC name of 2-[2-(3,4-dihydro-2H-chromen-6-yl)-3-methyl-5-(2-phenylethylsulfinylamino)phenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (CID 155373163) is 2-[2-(3,4-dihydro-2H-chromen-6-yl)-3-methyl-5-(2-phenylethylsulfinylamino)phenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.
What is the SMILES notation for 2-[2-(3,4-dihydro-2H-chromen-6-yl)-3-methyl-5-(2-phenylethylsulfinylamino)phenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The canonical SMILES for 2-[2-(3,4-dihydro-2H-chromen-6-yl)-3-methyl-5-(2-phenylethylsulfinylamino)phenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is Cc1cc(NS(=O)CCc2ccccc2)cc(C(OC(C)(C)C)C(=O)O)c1-c1ccc2c(c1)CCCO2.
What is the InChIKey of 2-[2-(3,4-dihydro-2H-chromen-6-yl)-3-methyl-5-(2-phenylethylsulfinylamino)phenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The InChIKey is WESWKZPBWNPTLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35NO5S/c1-20-17-24(31-37(34)16-14-21-9-6-5-7-10-21)19-25(28(29(32)33)36-30(2,3)4)27(20)23-12-13-26-22(18-23)11-8-15-35-26/h5-7,9-10,12-13,17-19,28,31H,8,11,14-16H2,1-4H3,(H,32,33).
What are the key properties of 2-[2-(3,4-dihydro-2H-chromen-6-yl)-3-methyl-5-(2-phenylethylsulfinylamino)phenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
2-[2-(3,4-dihydro-2H-chromen-6-yl)-3-methyl-5-(2-phenylethylsulfinylamino)phenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid has a molecular weight of 521.68 g/mol, XLogP of 6.25, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3,4-dihydro-2H-chromen-6-yl)-3-methyl-5-(2-phenylethylsulfinylamino)phenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is sourced from PubChem (CID 155373163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).