(E)-3-[6-[(3-aminophenyl)sulfinylmethyl]-3-[8-(4-fluorophenyl)octoxy]-2-pyridinyl]prop-2-enoic acid

C29H33FN2O4S — CID 14977965

IUPAC(E)-3-[6-[(3-aminophenyl)sulfinylmethyl]-3-[8-(4-fluorophenyl)octoxy]-2-pyridinyl]prop-2-enoic acid
SMILESNc1cccc(S(=O)Cc2ccc(OCCCCCCCCc3ccc(F)cc3)c(/C=C/C(=O)O)n2)c1
InChIInChI=1S/C29H33FN2O4S/c30-23-13-11-22(12-14-23)8-5-3-1-2-4-6-19-36-28-17-15-25(32-27(28)16-18-29(33)34)21-37(35)26-10-7-9-24(31)20-26/h7,9-18,20H,1-6,8,19,21,31H2,(H,33,34)/b18-16+
InChIKeyLCWVJORRLCOLKR-FBMGVBCBSA-N
MW524.66 g/mol
LogP6.17
Rot. Bonds15

About (E)-3-[6-[(3-aminophenyl)sulfinylmethyl]-3-[8-(4-fluorophenyl)octoxy]-2-pyridinyl]prop-2-enoic acid

(E)-3-[6-[(3-aminophenyl)sulfinylmethyl]-3-[8-(4-fluorophenyl)octoxy]-2-pyridinyl]prop-2-enoic acid (PubChem CID 14977965) has the molecular formula C29H33FN2O4S and a molecular weight of 524.66 g/mol. Its IUPAC name is (E)-3-[6-[(3-aminophenyl)sulfinylmethyl]-3-[8-(4-fluorophenyl)octoxy]-2-pyridinyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[6-[(3-aminophenyl)sulfinylmethyl]-3-[8-(4-fluorophenyl)octoxy]-2-pyridinyl]prop-2-enoic acid
PubChem CID14977965
Molecular FormulaC29H33FN2O4S
Molecular Weight524.66 g/mol
Exact Mass524.21
IUPAC Name(E)-3-[6-[(3-aminophenyl)sulfinylmethyl]-3-[8-(4-fluorophenyl)octoxy]-2-pyridinyl]prop-2-enoic acid
SMILESNc1cccc(S(=O)Cc2ccc(OCCCCCCCCc3ccc(F)cc3)c(/C=C/C(=O)O)n2)c1
InChIInChI=1S/C29H33FN2O4S/c30-23-13-11-22(12-14-23)8-5-3-1-2-4-6-19-36-28-17-15-25(32-27(28)16-18-29(33)34)21-37(35)26-10-7-9-24(31)20-26/h7,9-18,20H,1-6,8,19,21,31H2,(H,33,34)/b18-16+
InChIKeyLCWVJORRLCOLKR-FBMGVBCBSA-N
XLogP6.17
TPSA102.51 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.66
LogP ≤ 56.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

3-{6-(3-Amino-benzenesulfinylmethyl)-3-[8-(4-methoxy-phenyl)-octyloxy]-pyridin-2-yl}-acrylic acid
CID 6439436
(E)-3-{3-[4-(4-Methoxy-phenyl)-butoxy]-6-phenylsulfanylmethyl-pyridin-2-yl}-acrylic acid
CID 10694814
(E)-3-[6-(2,6-Dichloro-phenylsulfanylmethyl)-3-(4-fluoro-benzyloxy)-pyridin-2-yl]-acrylic acid
CID 11798329
(E)-3-{6-(2,6-Dichloro-phenylsulfanylmethyl)-3-[2-(4-fluoro-phenyl)-ethoxy]-pyridin-2-yl}-acrylic acid
CID 11798848
3-[6-(2-Carboxy-vinyl)-5-dodecyloxy-pyridin-2-ylmethanesulfonyl]-benzoic acid
CID 14977946
3-{6-(2-Carboxy-vinyl)-5-[8-(4-methoxy-phenyl)-octyloxy]-pyridin-2-ylmethylsulfanyl}-benzoic acid
CID 9959228
3-[6-((E)-2-Carboxy-vinyl)-5-(8-phenyl-octyloxy)-pyridin-2-ylmethylsulfanylmethyl]-benzoic acid
CID 9984593
3-{6-((E)-2-Carboxy-vinyl)-5-[8-(4-methoxy-phenyl)-octyloxy]-pyridin-2-ylmethanesulfinylmethyl}-benzoic acid
CID 10325873
2-[6-(2-Carboxy-vinyl)-5-dodecyloxy-pyridin-2-ylmethanesulfinyl]-benzoic acid
CID 14977916
4-[6-(2-Carboxy-vinyl)-5-dodecyloxy-pyridin-2-ylmethanesulfinyl]-benzoic acid
CID 14977920
3-{6-(2-Carboxy-vinyl)-5-[8-(4-methoxy-phenyl)-octyloxy]-pyridin-2-ylmethanesulfinyl}-benzoic acid
CID 14977924
(E)-3-[3-[8-(4-methoxyphenyl)octoxy]-6-[[3-(trifluoromethylsulfonylamino)phenyl]sulfanylmethyl]-2-pyridinyl]prop-2-enoic acid
CID 14977927

Frequently Asked Questions

What is the IUPAC name of (E)-3-[6-[(3-aminophenyl)sulfinylmethyl]-3-[8-(4-fluorophenyl)octoxy]-2-pyridinyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[6-[(3-aminophenyl)sulfinylmethyl]-3-[8-(4-fluorophenyl)octoxy]-2-pyridinyl]prop-2-enoic acid (CID 14977965) is (E)-3-[6-[(3-aminophenyl)sulfinylmethyl]-3-[8-(4-fluorophenyl)octoxy]-2-pyridinyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[6-[(3-aminophenyl)sulfinylmethyl]-3-[8-(4-fluorophenyl)octoxy]-2-pyridinyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[6-[(3-aminophenyl)sulfinylmethyl]-3-[8-(4-fluorophenyl)octoxy]-2-pyridinyl]prop-2-enoic acid is Nc1cccc(S(=O)Cc2ccc(OCCCCCCCCc3ccc(F)cc3)c(/C=C/C(=O)O)n2)c1.
What is the InChIKey of (E)-3-[6-[(3-aminophenyl)sulfinylmethyl]-3-[8-(4-fluorophenyl)octoxy]-2-pyridinyl]prop-2-enoic acid?
The InChIKey is LCWVJORRLCOLKR-FBMGVBCBSA-N. The full InChI is InChI=1S/C29H33FN2O4S/c30-23-13-11-22(12-14-23)8-5-3-1-2-4-6-19-36-28-17-15-25(32-27(28)16-18-29(33)34)21-37(35)26-10-7-9-24(31)20-26/h7,9-18,20H,1-6,8,19,21,31H2,(H,33,34)/b18-16+.
What are the key properties of (E)-3-[6-[(3-aminophenyl)sulfinylmethyl]-3-[8-(4-fluorophenyl)octoxy]-2-pyridinyl]prop-2-enoic acid?
(E)-3-[6-[(3-aminophenyl)sulfinylmethyl]-3-[8-(4-fluorophenyl)octoxy]-2-pyridinyl]prop-2-enoic acid has a molecular weight of 524.66 g/mol, XLogP of 6.17, 15 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[6-[(3-aminophenyl)sulfinylmethyl]-3-[8-(4-fluorophenyl)octoxy]-2-pyridinyl]prop-2-enoic acid is sourced from PubChem (CID 14977965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).