2-[(3S)-6-[[4-[4-(3-methylsulfonylpropoxy)-2,6-bis(1,2,3-trifluoro-5-methyl-2-propan-2-ylcyclohexyl)phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzothiophen-3-yl]acetic acid

C49H60F6O6S2 — CID 121471798

IUPAC2-[(3S)-6-[[4-[4-(3-methylsulfonylpropoxy)-2,6-bis(1,2,3-trifluoro-5-methyl-2-propan-2-ylcyclohexyl)phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzothiophen-3-yl]acetic acid
SMILESCC1CC(F)C(F)(C(C)C)C(F)(c2cc(OCCCS(C)(=O)=O)cc(C3(F)CC(C)CC(F)C3(F)C(C)C)c2-c2cccc3c2CCC3Oc2ccc3c(c2)SC[C@H]3CC(=O)O)C1
InChIInChI=1S/C49H60F6O6S2/c1-27(2)48(54)42(50)18-29(5)24-46(48,52)38-21-33(60-16-9-17-63(7,58)59)22-39(47(53)25-30(6)19-43(51)49(47,55)28(3)4)45(38)37-11-8-10-36-35(37)14-15-40(36)61-32-12-13-34-31(20-44(56)57)26-62-41(34)23-32/h8,10-13,21-23,27-31,40,42-43H,9,14-20,24-26H2,1-7H3,(H,56,57)/t29?,30?,31-,40?,42?,43?,46?,47?,48?,49?/m1/s1
InChIKeyPMOOCESPILMIKR-XRJMFFJLSA-N
MW923.13 g/mol
LogP12.49
Rot. Bonds14

About 2-[(3S)-6-[[4-[4-(3-methylsulfonylpropoxy)-2,6-bis(1,2,3-trifluoro-5-methyl-2-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(1,2,3-trifluoro-5-methyl-2-propan-2-ylcyclohexyl)phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzothiophen-3-yl]acetic acid (PubChem CID 121471798) 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(1,2,3-trifluoro-5-methyl-2-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(1,2,3-trifluoro-5-methyl-2-propan-2-ylcyclohexyl)phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzothiophen-3-yl]acetic acid
PubChem CID121471798
Molecular FormulaC49H60F6O6S2
Molecular Weight923.13 g/mol
Exact Mass922.37
IUPAC Name2-[(3S)-6-[[4-[4-(3-methylsulfonylpropoxy)-2,6-bis(1,2,3-trifluoro-5-methyl-2-propan-2-ylcyclohexyl)phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzothiophen-3-yl]acetic acid
SMILESCC1CC(F)C(F)(C(C)C)C(F)(c2cc(OCCCS(C)(=O)=O)cc(C3(F)CC(C)CC(F)C3(F)C(C)C)c2-c2cccc3c2CCC3Oc2ccc3c(c2)SC[C@H]3CC(=O)O)C1
InChIInChI=1S/C49H60F6O6S2/c1-27(2)48(54)42(50)18-29(5)24-46(48,52)38-21-33(60-16-9-17-63(7,58)59)22-39(47(53)25-30(6)19-43(51)49(47,55)28(3)4)45(38)37-11-8-10-36-35(37)14-15-40(36)61-32-12-13-34-31(20-44(56)57)26-62-41(34)23-32/h8,10-13,21-23,27-31,40,42-43H,9,14-20,24-26H2,1-7H3,(H,56,57)/t29?,30?,31-,40?,42?,43?,46?,47?,48?,49?/m1/s1
InChIKeyPMOOCESPILMIKR-XRJMFFJLSA-N
XLogP12.49
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 ≤ 512.49
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(1,2,3-trifluoro-5-methyl-2-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(1,2,3-trifluoro-5-methyl-2-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(1,2,3-trifluoro-5-methyl-2-propan-2-ylcyclohexyl)phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzothiophen-3-yl]acetic acid (CID 121471798) is 2-[(3S)-6-[[4-[4-(3-methylsulfonylpropoxy)-2,6-bis(1,2,3-trifluoro-5-methyl-2-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(1,2,3-trifluoro-5-methyl-2-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(1,2,3-trifluoro-5-methyl-2-propan-2-ylcyclohexyl)phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzothiophen-3-yl]acetic acid is CC1CC(F)C(F)(C(C)C)C(F)(c2cc(OCCCS(C)(=O)=O)cc(C3(F)CC(C)CC(F)C3(F)C(C)C)c2-c2cccc3c2CCC3Oc2ccc3c(c2)SC[C@H]3CC(=O)O)C1.
What is the InChIKey of 2-[(3S)-6-[[4-[4-(3-methylsulfonylpropoxy)-2,6-bis(1,2,3-trifluoro-5-methyl-2-propan-2-ylcyclohexyl)phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzothiophen-3-yl]acetic acid?
The InChIKey is PMOOCESPILMIKR-XRJMFFJLSA-N. The full InChI is InChI=1S/C49H60F6O6S2/c1-27(2)48(54)42(50)18-29(5)24-46(48,52)38-21-33(60-16-9-17-63(7,58)59)22-39(47(53)25-30(6)19-43(51)49(47,55)28(3)4)45(38)37-11-8-10-36-35(37)14-15-40(36)61-32-12-13-34-31(20-44(56)57)26-62-41(34)23-32/h8,10-13,21-23,27-31,40,42-43H,9,14-20,24-26H2,1-7H3,(H,56,57)/t29?,30?,31-,40?,42?,43?,46?,47?,48?,49?/m1/s1.
What are the key properties of 2-[(3S)-6-[[4-[4-(3-methylsulfonylpropoxy)-2,6-bis(1,2,3-trifluoro-5-methyl-2-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(1,2,3-trifluoro-5-methyl-2-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 12.49, 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(1,2,3-trifluoro-5-methyl-2-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 121471798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).