2-[2-[2-[[6-[2,6-dimethyl-4-(3-methylsulfonylpropoxy)phenyl]-2-pyridinyl]oxymethylidene]cyclohex-3-en-1-yl]thiophen-3-yl]acetic acid

C30H33NO6S2 — CID 141463145

IUPAC2-[2-[2-[[6-[2,6-dimethyl-4-(3-methylsulfonylpropoxy)phenyl]-2-pyridinyl]oxymethylidene]cyclohex-3-en-1-yl]thiophen-3-yl]acetic acid
SMILESCc1cc(OCCCS(C)(=O)=O)cc(C)c1-c1cccc(OC=C2C=CCCC2c2sccc2CC(=O)O)n1
InChIInChI=1S/C30H33NO6S2/c1-20-16-24(36-13-7-15-39(3,34)35)17-21(2)29(20)26-10-6-11-27(31-26)37-19-23-8-4-5-9-25(23)30-22(12-14-38-30)18-28(32)33/h4,6,8,10-12,14,16-17,19,25H,5,7,9,13,15,18H2,1-3H3,(H,32,33)
InChIKeyLKNYBRRYUCZEOP-UHFFFAOYSA-N
MW567.73 g/mol
LogP6.26
Rot. Bonds11

About 2-[2-[2-[[6-[2,6-dimethyl-4-(3-methylsulfonylpropoxy)phenyl]-2-pyridinyl]oxymethylidene]cyclohex-3-en-1-yl]thiophen-3-yl]acetic acid

2-[2-[2-[[6-[2,6-dimethyl-4-(3-methylsulfonylpropoxy)phenyl]-2-pyridinyl]oxymethylidene]cyclohex-3-en-1-yl]thiophen-3-yl]acetic acid (PubChem CID 141463145) has the molecular formula C30H33NO6S2 and a molecular weight of 567.73 g/mol. Its IUPAC name is 2-[2-[2-[[6-[2,6-dimethyl-4-(3-methylsulfonylpropoxy)phenyl]-2-pyridinyl]oxymethylidene]cyclohex-3-en-1-yl]thiophen-3-yl]acetic acid.

Molecular Properties

Compound Name2-[2-[2-[[6-[2,6-dimethyl-4-(3-methylsulfonylpropoxy)phenyl]-2-pyridinyl]oxymethylidene]cyclohex-3-en-1-yl]thiophen-3-yl]acetic acid
PubChem CID141463145
Molecular FormulaC30H33NO6S2
Molecular Weight567.73 g/mol
Exact Mass567.17
IUPAC Name2-[2-[2-[[6-[2,6-dimethyl-4-(3-methylsulfonylpropoxy)phenyl]-2-pyridinyl]oxymethylidene]cyclohex-3-en-1-yl]thiophen-3-yl]acetic acid
SMILESCc1cc(OCCCS(C)(=O)=O)cc(C)c1-c1cccc(OC=C2C=CCCC2c2sccc2CC(=O)O)n1
InChIInChI=1S/C30H33NO6S2/c1-20-16-24(36-13-7-15-39(3,34)35)17-21(2)29(20)26-10-6-11-27(31-26)37-19-23-8-4-5-9-25(23)30-22(12-14-38-30)18-28(32)33/h4,6,8,10-12,14,16-17,19,25H,5,7,9,13,15,18H2,1-3H3,(H,32,33)
InChIKeyLKNYBRRYUCZEOP-UHFFFAOYSA-N
XLogP6.26
TPSA102.79 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500567.73
LogP ≤ 56.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-[[6-[2,6-dimethyl-4-(3-methylsulfonylpropoxy)phenyl]-2-pyridinyl]oxymethylidene]cyclohex-3-en-1-yl]thiophen-3-yl]acetic acid?
The IUPAC name of 2-[2-[2-[[6-[2,6-dimethyl-4-(3-methylsulfonylpropoxy)phenyl]-2-pyridinyl]oxymethylidene]cyclohex-3-en-1-yl]thiophen-3-yl]acetic acid (CID 141463145) is 2-[2-[2-[[6-[2,6-dimethyl-4-(3-methylsulfonylpropoxy)phenyl]-2-pyridinyl]oxymethylidene]cyclohex-3-en-1-yl]thiophen-3-yl]acetic acid.
What is the SMILES notation for 2-[2-[2-[[6-[2,6-dimethyl-4-(3-methylsulfonylpropoxy)phenyl]-2-pyridinyl]oxymethylidene]cyclohex-3-en-1-yl]thiophen-3-yl]acetic acid?
The canonical SMILES for 2-[2-[2-[[6-[2,6-dimethyl-4-(3-methylsulfonylpropoxy)phenyl]-2-pyridinyl]oxymethylidene]cyclohex-3-en-1-yl]thiophen-3-yl]acetic acid is Cc1cc(OCCCS(C)(=O)=O)cc(C)c1-c1cccc(OC=C2C=CCCC2c2sccc2CC(=O)O)n1.
What is the InChIKey of 2-[2-[2-[[6-[2,6-dimethyl-4-(3-methylsulfonylpropoxy)phenyl]-2-pyridinyl]oxymethylidene]cyclohex-3-en-1-yl]thiophen-3-yl]acetic acid?
The InChIKey is LKNYBRRYUCZEOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33NO6S2/c1-20-16-24(36-13-7-15-39(3,34)35)17-21(2)29(20)26-10-6-11-27(31-26)37-19-23-8-4-5-9-25(23)30-22(12-14-38-30)18-28(32)33/h4,6,8,10-12,14,16-17,19,25H,5,7,9,13,15,18H2,1-3H3,(H,32,33).
What are the key properties of 2-[2-[2-[[6-[2,6-dimethyl-4-(3-methylsulfonylpropoxy)phenyl]-2-pyridinyl]oxymethylidene]cyclohex-3-en-1-yl]thiophen-3-yl]acetic acid?
2-[2-[2-[[6-[2,6-dimethyl-4-(3-methylsulfonylpropoxy)phenyl]-2-pyridinyl]oxymethylidene]cyclohex-3-en-1-yl]thiophen-3-yl]acetic acid has a molecular weight of 567.73 g/mol, XLogP of 6.26, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-[[6-[2,6-dimethyl-4-(3-methylsulfonylpropoxy)phenyl]-2-pyridinyl]oxymethylidene]cyclohex-3-en-1-yl]thiophen-3-yl]acetic acid is sourced from PubChem (CID 141463145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).