(E)-3-[3-[8-(4-methoxyphenyl)octoxy]-6-[[3-(oxaloamino)phenyl]sulfanylmethyl]-2-pyridinyl]prop-2-enoic acid

C32H36N2O7S — CID 14977943

IUPAC(E)-3-[3-[8-(4-methoxyphenyl)octoxy]-6-[[3-(oxaloamino)phenyl]sulfanylmethyl]-2-pyridinyl]prop-2-enoic acid
SMILESCOc1ccc(CCCCCCCCOc2ccc(CSc3cccc(NC(=O)C(=O)O)c3)nc2/C=C/C(=O)O)cc1
InChIInChI=1S/C32H36N2O7S/c1-40-26-15-12-23(13-16-26)9-6-4-2-3-5-7-20-41-29-18-14-25(33-28(29)17-19-30(35)36)22-42-27-11-8-10-24(21-27)34-31(37)32(38)39/h8,10-19,21H,2-7,9,20,22H2,1H3,(H,34,37)(H,35,36)(H,38,39)/b19-17+
InChIKeyDNCMVHMLYHMBEJ-HTXNQAPBSA-N
MW592.71 g/mol
LogP6.47
Rot. Bonds17

About (E)-3-[3-[8-(4-methoxyphenyl)octoxy]-6-[[3-(oxaloamino)phenyl]sulfanylmethyl]-2-pyridinyl]prop-2-enoic acid

(E)-3-[3-[8-(4-methoxyphenyl)octoxy]-6-[[3-(oxaloamino)phenyl]sulfanylmethyl]-2-pyridinyl]prop-2-enoic acid (PubChem CID 14977943) has the molecular formula C32H36N2O7S and a molecular weight of 592.71 g/mol. Its IUPAC name is (E)-3-[3-[8-(4-methoxyphenyl)octoxy]-6-[[3-(oxaloamino)phenyl]sulfanylmethyl]-2-pyridinyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[3-[8-(4-methoxyphenyl)octoxy]-6-[[3-(oxaloamino)phenyl]sulfanylmethyl]-2-pyridinyl]prop-2-enoic acid
PubChem CID14977943
Molecular FormulaC32H36N2O7S
Molecular Weight592.71 g/mol
Exact Mass592.22
IUPAC Name(E)-3-[3-[8-(4-methoxyphenyl)octoxy]-6-[[3-(oxaloamino)phenyl]sulfanylmethyl]-2-pyridinyl]prop-2-enoic acid
SMILESCOc1ccc(CCCCCCCCOc2ccc(CSc3cccc(NC(=O)C(=O)O)c3)nc2/C=C/C(=O)O)cc1
InChIInChI=1S/C32H36N2O7S/c1-40-26-15-12-23(13-16-26)9-6-4-2-3-5-7-20-41-29-18-14-25(33-28(29)17-19-30(35)36)22-42-27-11-8-10-24(21-27)34-31(37)32(38)39/h8,10-19,21H,2-7,9,20,22H2,1H3,(H,34,37)(H,35,36)(H,38,39)/b19-17+
InChIKeyDNCMVHMLYHMBEJ-HTXNQAPBSA-N
XLogP6.47
TPSA135.05 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds17
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500592.71
LogP ≤ 56.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-((((6-(2-Carboxyethenyl)-5-((8-(4-methoxyphenyl)octyl)oxy)-2-pyridinyl)methyl)thio)methyl)benzoic acid
CID 6435820
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
3-{6-(2-Carboxy-vinyl)-5-[8-(4-methoxy-phenyl)-octyloxy]-pyridin-2-ylmethylsulfanyl}-benzoic acid
CID 9959228
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
3-{6-(3-Amino-phenylsulfanylmethyl)-3-[8-(4-methoxy-phenyl)-octyloxy]-pyridin-2-yl}-acrylic acid
CID 14977931
3-{6-(3-Amino-benzenesulfonylmethyl)-3-[8-(4-methoxy-phenyl)-octyloxy]-pyridin-2-yl}-acrylic acid
CID 14977933
3-{3-[8-(4-Methoxy-phenyl)-octyloxy]-6-phenylsulfanylmethyl-pyridin-2-yl}-acrylic acid
CID 14977939
3-{6-(3-Benzenesulfonylamino-phenylsulfanylmethyl)-3-[8-(4-methoxy-phenyl)-octyloxy]-pyridin-2-yl}-acrylic acid
CID 14977948
3-{6-(3-Benzenesulfonylamino-benzenesulfinylmethyl)-3-[8-(4-methoxy-phenyl)-octyloxy]-pyridin-2-yl}-acrylic acid
CID 14977952
3-{6-(3-Dimethylamino-phenylsulfanylmethyl)-3-[8-(4-methoxy-phenyl)-octyloxy]-pyridin-2-yl}-acrylic acid
CID 14977955

Frequently Asked Questions

What is the IUPAC name of (E)-3-[3-[8-(4-methoxyphenyl)octoxy]-6-[[3-(oxaloamino)phenyl]sulfanylmethyl]-2-pyridinyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[3-[8-(4-methoxyphenyl)octoxy]-6-[[3-(oxaloamino)phenyl]sulfanylmethyl]-2-pyridinyl]prop-2-enoic acid (CID 14977943) is (E)-3-[3-[8-(4-methoxyphenyl)octoxy]-6-[[3-(oxaloamino)phenyl]sulfanylmethyl]-2-pyridinyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[3-[8-(4-methoxyphenyl)octoxy]-6-[[3-(oxaloamino)phenyl]sulfanylmethyl]-2-pyridinyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[3-[8-(4-methoxyphenyl)octoxy]-6-[[3-(oxaloamino)phenyl]sulfanylmethyl]-2-pyridinyl]prop-2-enoic acid is COc1ccc(CCCCCCCCOc2ccc(CSc3cccc(NC(=O)C(=O)O)c3)nc2/C=C/C(=O)O)cc1.
What is the InChIKey of (E)-3-[3-[8-(4-methoxyphenyl)octoxy]-6-[[3-(oxaloamino)phenyl]sulfanylmethyl]-2-pyridinyl]prop-2-enoic acid?
The InChIKey is DNCMVHMLYHMBEJ-HTXNQAPBSA-N. The full InChI is InChI=1S/C32H36N2O7S/c1-40-26-15-12-23(13-16-26)9-6-4-2-3-5-7-20-41-29-18-14-25(33-28(29)17-19-30(35)36)22-42-27-11-8-10-24(21-27)34-31(37)32(38)39/h8,10-19,21H,2-7,9,20,22H2,1H3,(H,34,37)(H,35,36)(H,38,39)/b19-17+.
What are the key properties of (E)-3-[3-[8-(4-methoxyphenyl)octoxy]-6-[[3-(oxaloamino)phenyl]sulfanylmethyl]-2-pyridinyl]prop-2-enoic acid?
(E)-3-[3-[8-(4-methoxyphenyl)octoxy]-6-[[3-(oxaloamino)phenyl]sulfanylmethyl]-2-pyridinyl]prop-2-enoic acid has a molecular weight of 592.71 g/mol, XLogP of 6.47, 17 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[3-[8-(4-methoxyphenyl)octoxy]-6-[[3-(oxaloamino)phenyl]sulfanylmethyl]-2-pyridinyl]prop-2-enoic acid is sourced from PubChem (CID 14977943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).