2-[(3S)-6-[[4-[4-(3-methylsulfonylpropoxy)-2,6-bis(2,2,3-trifluoro-3-methyl-6-propan-2-ylcyclohexyl)phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzothiophen-3-yl]acetic acid

C49H60F6O6S2 — CID 121471797

IUPAC2-[(3S)-6-[[4-[4-(3-methylsulfonylpropoxy)-2,6-bis(2,2,3-trifluoro-3-methyl-6-propan-2-ylcyclohexyl)phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzothiophen-3-yl]acetic acid
SMILESCC(C)C1CCC(C)(F)C(F)(F)C1c1cc(OCCCS(C)(=O)=O)cc(C2C(C(C)C)CCC(C)(F)C2(F)F)c1-c1cccc2c1CCC2Oc1ccc2c(c1)SC[C@H]2CC(=O)O
InChIInChI=1S/C49H60F6O6S2/c1-27(2)32-16-18-46(5,50)48(52,53)44(32)38-23-31(60-20-9-21-63(7,58)59)24-39(45-33(28(3)4)17-19-47(6,51)49(45,54)55)43(38)37-11-8-10-36-35(37)14-15-40(36)61-30-12-13-34-29(22-42(56)57)26-62-41(34)25-30/h8,10-13,23-25,27-29,32-33,40,44-45H,9,14-22,26H2,1-7H3,(H,56,57)/t29-,32?,33?,40?,44?,45?,46?,47?/m1/s1
InChIKeyOQFCTCANRUETAC-YAMFQWNOSA-N
MW923.13 g/mol
LogP12.92
Rot. Bonds14

About 2-[(3S)-6-[[4-[4-(3-methylsulfonylpropoxy)-2,6-bis(2,2,3-trifluoro-3-methyl-6-propan-2-ylcyclohexyl)phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzothiophen-3-yl]acetic acid

2-[(3S)-6-[[4-[4-(3-methylsulfonylpropoxy)-2,6-bis(2,2,3-trifluoro-3-methyl-6-propan-2-ylcyclohexyl)phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzothiophen-3-yl]acetic acid (PubChem CID 121471797) has the molecular formula C49H60F6O6S2 and a molecular weight of 923.13 g/mol. Its IUPAC name is 2-[(3S)-6-[[4-[4-(3-methylsulfonylpropoxy)-2,6-bis(2,2,3-trifluoro-3-methyl-6-propan-2-ylcyclohexyl)phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzothiophen-3-yl]acetic acid.

Molecular Properties

Compound Name2-[(3S)-6-[[4-[4-(3-methylsulfonylpropoxy)-2,6-bis(2,2,3-trifluoro-3-methyl-6-propan-2-ylcyclohexyl)phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzothiophen-3-yl]acetic acid
PubChem CID121471797
Molecular FormulaC49H60F6O6S2
Molecular Weight923.13 g/mol
Exact Mass922.37
IUPAC Name2-[(3S)-6-[[4-[4-(3-methylsulfonylpropoxy)-2,6-bis(2,2,3-trifluoro-3-methyl-6-propan-2-ylcyclohexyl)phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzothiophen-3-yl]acetic acid
SMILESCC(C)C1CCC(C)(F)C(F)(F)C1c1cc(OCCCS(C)(=O)=O)cc(C2C(C(C)C)CCC(C)(F)C2(F)F)c1-c1cccc2c1CCC2Oc1ccc2c(c1)SC[C@H]2CC(=O)O
InChIInChI=1S/C49H60F6O6S2/c1-27(2)32-16-18-46(5,50)48(52,53)44(32)38-23-31(60-20-9-21-63(7,58)59)24-39(45-33(28(3)4)17-19-47(6,51)49(45,54)55)43(38)37-11-8-10-36-35(37)14-15-40(36)61-30-12-13-34-29(22-42(56)57)26-62-41(34)25-30/h8,10-13,23-25,27-29,32-33,40,44-45H,9,14-22,26H2,1-7H3,(H,56,57)/t29-,32?,33?,40?,44?,45?,46?,47?/m1/s1
InChIKeyOQFCTCANRUETAC-YAMFQWNOSA-N
XLogP12.92
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500923.13
LogP ≤ 512.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-[(3S)-6-[[4-[4-(3-methylsulfonylpropoxy)-2,6-bis(2,2,3-trifluoro-3-methyl-6-propan-2-ylcyclohexyl)phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzothiophen-3-yl]acetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-6-[[4-[4-(3-methylsulfonylpropoxy)-2,6-bis(2,2,3-trifluoro-3-methyl-6-propan-2-ylcyclohexyl)phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzothiophen-3-yl]acetic acid?
The IUPAC name of 2-[(3S)-6-[[4-[4-(3-methylsulfonylpropoxy)-2,6-bis(2,2,3-trifluoro-3-methyl-6-propan-2-ylcyclohexyl)phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzothiophen-3-yl]acetic acid (CID 121471797) is 2-[(3S)-6-[[4-[4-(3-methylsulfonylpropoxy)-2,6-bis(2,2,3-trifluoro-3-methyl-6-propan-2-ylcyclohexyl)phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzothiophen-3-yl]acetic acid.
What is the SMILES notation for 2-[(3S)-6-[[4-[4-(3-methylsulfonylpropoxy)-2,6-bis(2,2,3-trifluoro-3-methyl-6-propan-2-ylcyclohexyl)phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzothiophen-3-yl]acetic acid?
The canonical SMILES for 2-[(3S)-6-[[4-[4-(3-methylsulfonylpropoxy)-2,6-bis(2,2,3-trifluoro-3-methyl-6-propan-2-ylcyclohexyl)phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzothiophen-3-yl]acetic acid is CC(C)C1CCC(C)(F)C(F)(F)C1c1cc(OCCCS(C)(=O)=O)cc(C2C(C(C)C)CCC(C)(F)C2(F)F)c1-c1cccc2c1CCC2Oc1ccc2c(c1)SC[C@H]2CC(=O)O.
What is the InChIKey of 2-[(3S)-6-[[4-[4-(3-methylsulfonylpropoxy)-2,6-bis(2,2,3-trifluoro-3-methyl-6-propan-2-ylcyclohexyl)phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzothiophen-3-yl]acetic acid?
The InChIKey is OQFCTCANRUETAC-YAMFQWNOSA-N. The full InChI is InChI=1S/C49H60F6O6S2/c1-27(2)32-16-18-46(5,50)48(52,53)44(32)38-23-31(60-20-9-21-63(7,58)59)24-39(45-33(28(3)4)17-19-47(6,51)49(45,54)55)43(38)37-11-8-10-36-35(37)14-15-40(36)61-30-12-13-34-29(22-42(56)57)26-62-41(34)25-30/h8,10-13,23-25,27-29,32-33,40,44-45H,9,14-22,26H2,1-7H3,(H,56,57)/t29-,32?,33?,40?,44?,45?,46?,47?/m1/s1.
What are the key properties of 2-[(3S)-6-[[4-[4-(3-methylsulfonylpropoxy)-2,6-bis(2,2,3-trifluoro-3-methyl-6-propan-2-ylcyclohexyl)phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzothiophen-3-yl]acetic acid?
2-[(3S)-6-[[4-[4-(3-methylsulfonylpropoxy)-2,6-bis(2,2,3-trifluoro-3-methyl-6-propan-2-ylcyclohexyl)phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzothiophen-3-yl]acetic acid has a molecular weight of 923.13 g/mol, XLogP of 12.92, 14 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S)-6-[[4-[4-(3-methylsulfonylpropoxy)-2,6-bis(2,2,3-trifluoro-3-methyl-6-propan-2-ylcyclohexyl)phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzothiophen-3-yl]acetic acid is sourced from PubChem (CID 121471797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).