2-[(3S)-6-[[3-[4,6-dimethyl-3-(3-methylsulfonylpropylamino)-2,3-dihydro-1-benzofuran-5-yl]phenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid

C31H35NO7S — CID 90645748

IUPAC2-[(3S)-6-[[3-[4,6-dimethyl-3-(3-methylsulfonylpropylamino)-2,3-dihydro-1-benzofuran-5-yl]phenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid
SMILESCc1cc2c(c(C)c1-c1cccc(COc3ccc4c(c3)OC[C@H]4CC(=O)O)c1)C(NCCCS(C)(=O)=O)CO2
InChIInChI=1S/C31H35NO7S/c1-19-12-28-31(26(18-39-28)32-10-5-11-40(3,35)36)20(2)30(19)22-7-4-6-21(13-22)16-37-24-8-9-25-23(14-29(33)34)17-38-27(25)15-24/h4,6-9,12-13,15,23,26,32H,5,10-11,14,16-18H2,1-3H3,(H,33,34)/t23-,26?/m1/s1
InChIKeyODJTVGPXWCGLSC-GEPVFLLWSA-N
MW565.69 g/mol
LogP4.96
Rot. Bonds11

About 2-[(3S)-6-[[3-[4,6-dimethyl-3-(3-methylsulfonylpropylamino)-2,3-dihydro-1-benzofuran-5-yl]phenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid

2-[(3S)-6-[[3-[4,6-dimethyl-3-(3-methylsulfonylpropylamino)-2,3-dihydro-1-benzofuran-5-yl]phenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid (PubChem CID 90645748) has the molecular formula C31H35NO7S and a molecular weight of 565.69 g/mol. Its IUPAC name is 2-[(3S)-6-[[3-[4,6-dimethyl-3-(3-methylsulfonylpropylamino)-2,3-dihydro-1-benzofuran-5-yl]phenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid.

Molecular Properties

Compound Name2-[(3S)-6-[[3-[4,6-dimethyl-3-(3-methylsulfonylpropylamino)-2,3-dihydro-1-benzofuran-5-yl]phenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid
PubChem CID90645748
Molecular FormulaC31H35NO7S
Molecular Weight565.69 g/mol
Exact Mass565.21
IUPAC Name2-[(3S)-6-[[3-[4,6-dimethyl-3-(3-methylsulfonylpropylamino)-2,3-dihydro-1-benzofuran-5-yl]phenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid
SMILESCc1cc2c(c(C)c1-c1cccc(COc3ccc4c(c3)OC[C@H]4CC(=O)O)c1)C(NCCCS(C)(=O)=O)CO2
InChIInChI=1S/C31H35NO7S/c1-19-12-28-31(26(18-39-28)32-10-5-11-40(3,35)36)20(2)30(19)22-7-4-6-21(13-22)16-37-24-8-9-25-23(14-29(33)34)17-38-27(25)15-24/h4,6-9,12-13,15,23,26,32H,5,10-11,14,16-18H2,1-3H3,(H,33,34)/t23-,26?/m1/s1
InChIKeyODJTVGPXWCGLSC-GEPVFLLWSA-N
XLogP4.96
TPSA111.16 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500565.69
LogP ≤ 54.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 2-[(3S)-6-[[3-[4,6-dimethyl-3-(3-methylsulfonylpropylamino)-2,3-dihydro-1-benzofuran-5-yl]phenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-6-[[3-[4,6-dimethyl-3-(3-methylsulfonylpropylamino)-2,3-dihydro-1-benzofuran-5-yl]phenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid?
The IUPAC name of 2-[(3S)-6-[[3-[4,6-dimethyl-3-(3-methylsulfonylpropylamino)-2,3-dihydro-1-benzofuran-5-yl]phenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid (CID 90645748) is 2-[(3S)-6-[[3-[4,6-dimethyl-3-(3-methylsulfonylpropylamino)-2,3-dihydro-1-benzofuran-5-yl]phenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid.
What is the SMILES notation for 2-[(3S)-6-[[3-[4,6-dimethyl-3-(3-methylsulfonylpropylamino)-2,3-dihydro-1-benzofuran-5-yl]phenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid?
The canonical SMILES for 2-[(3S)-6-[[3-[4,6-dimethyl-3-(3-methylsulfonylpropylamino)-2,3-dihydro-1-benzofuran-5-yl]phenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid is Cc1cc2c(c(C)c1-c1cccc(COc3ccc4c(c3)OC[C@H]4CC(=O)O)c1)C(NCCCS(C)(=O)=O)CO2.
What is the InChIKey of 2-[(3S)-6-[[3-[4,6-dimethyl-3-(3-methylsulfonylpropylamino)-2,3-dihydro-1-benzofuran-5-yl]phenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid?
The InChIKey is ODJTVGPXWCGLSC-GEPVFLLWSA-N. The full InChI is InChI=1S/C31H35NO7S/c1-19-12-28-31(26(18-39-28)32-10-5-11-40(3,35)36)20(2)30(19)22-7-4-6-21(13-22)16-37-24-8-9-25-23(14-29(33)34)17-38-27(25)15-24/h4,6-9,12-13,15,23,26,32H,5,10-11,14,16-18H2,1-3H3,(H,33,34)/t23-,26?/m1/s1.
What are the key properties of 2-[(3S)-6-[[3-[4,6-dimethyl-3-(3-methylsulfonylpropylamino)-2,3-dihydro-1-benzofuran-5-yl]phenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid?
2-[(3S)-6-[[3-[4,6-dimethyl-3-(3-methylsulfonylpropylamino)-2,3-dihydro-1-benzofuran-5-yl]phenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid has a molecular weight of 565.69 g/mol, XLogP of 4.96, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S)-6-[[3-[4,6-dimethyl-3-(3-methylsulfonylpropylamino)-2,3-dihydro-1-benzofuran-5-yl]phenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid is sourced from PubChem (CID 90645748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).