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

C30H36N2O4S — CID 14977931

IUPAC(E)-3-[6-[(3-aminophenyl)sulfanylmethyl]-3-[8-(4-methoxyphenyl)octoxy]-2-pyridinyl]prop-2-enoic acid
SMILESCOc1ccc(CCCCCCCCOc2ccc(CSc3cccc(N)c3)nc2/C=C/C(=O)O)cc1
InChIInChI=1S/C30H36N2O4S/c1-35-26-15-12-23(13-16-26)9-6-4-2-3-5-7-20-36-29-18-14-25(32-28(29)17-19-30(33)34)22-37-27-11-8-10-24(31)21-27/h8,10-19,21H,2-7,9,20,22,31H2,1H3,(H,33,34)/b19-17+
InChIKeyLRFDSVGTKWZFOF-HTXNQAPBSA-N
MW520.70 g/mol
LogP7.02
Rot. Bonds16

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

(E)-3-[6-[(3-aminophenyl)sulfanylmethyl]-3-[8-(4-methoxyphenyl)octoxy]-2-pyridinyl]prop-2-enoic acid (PubChem CID 14977931) has the molecular formula C30H36N2O4S and a molecular weight of 520.70 g/mol. Its IUPAC name is (E)-3-[6-[(3-aminophenyl)sulfanylmethyl]-3-[8-(4-methoxyphenyl)octoxy]-2-pyridinyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[6-[(3-aminophenyl)sulfanylmethyl]-3-[8-(4-methoxyphenyl)octoxy]-2-pyridinyl]prop-2-enoic acid
PubChem CID14977931
Molecular FormulaC30H36N2O4S
Molecular Weight520.70 g/mol
Exact Mass520.24
IUPAC Name(E)-3-[6-[(3-aminophenyl)sulfanylmethyl]-3-[8-(4-methoxyphenyl)octoxy]-2-pyridinyl]prop-2-enoic acid
SMILESCOc1ccc(CCCCCCCCOc2ccc(CSc3cccc(N)c3)nc2/C=C/C(=O)O)cc1
InChIInChI=1S/C30H36N2O4S/c1-35-26-15-12-23(13-16-26)9-6-4-2-3-5-7-20-36-29-18-14-25(32-28(29)17-19-30(33)34)22-37-27-11-8-10-24(31)21-27/h8,10-19,21H,2-7,9,20,22,31H2,1H3,(H,33,34)/b19-17+
InChIKeyLRFDSVGTKWZFOF-HTXNQAPBSA-N
XLogP7.02
TPSA94.67 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.70
LogP ≤ 57.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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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Frequently Asked Questions

What is the IUPAC name of (E)-3-[6-[(3-aminophenyl)sulfanylmethyl]-3-[8-(4-methoxyphenyl)octoxy]-2-pyridinyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[6-[(3-aminophenyl)sulfanylmethyl]-3-[8-(4-methoxyphenyl)octoxy]-2-pyridinyl]prop-2-enoic acid (CID 14977931) is (E)-3-[6-[(3-aminophenyl)sulfanylmethyl]-3-[8-(4-methoxyphenyl)octoxy]-2-pyridinyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[6-[(3-aminophenyl)sulfanylmethyl]-3-[8-(4-methoxyphenyl)octoxy]-2-pyridinyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[6-[(3-aminophenyl)sulfanylmethyl]-3-[8-(4-methoxyphenyl)octoxy]-2-pyridinyl]prop-2-enoic acid is COc1ccc(CCCCCCCCOc2ccc(CSc3cccc(N)c3)nc2/C=C/C(=O)O)cc1.
What is the InChIKey of (E)-3-[6-[(3-aminophenyl)sulfanylmethyl]-3-[8-(4-methoxyphenyl)octoxy]-2-pyridinyl]prop-2-enoic acid?
The InChIKey is LRFDSVGTKWZFOF-HTXNQAPBSA-N. The full InChI is InChI=1S/C30H36N2O4S/c1-35-26-15-12-23(13-16-26)9-6-4-2-3-5-7-20-36-29-18-14-25(32-28(29)17-19-30(33)34)22-37-27-11-8-10-24(31)21-27/h8,10-19,21H,2-7,9,20,22,31H2,1H3,(H,33,34)/b19-17+.
What are the key properties of (E)-3-[6-[(3-aminophenyl)sulfanylmethyl]-3-[8-(4-methoxyphenyl)octoxy]-2-pyridinyl]prop-2-enoic acid?
(E)-3-[6-[(3-aminophenyl)sulfanylmethyl]-3-[8-(4-methoxyphenyl)octoxy]-2-pyridinyl]prop-2-enoic acid has a molecular weight of 520.70 g/mol, XLogP of 7.02, 16 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[6-[(3-aminophenyl)sulfanylmethyl]-3-[8-(4-methoxyphenyl)octoxy]-2-pyridinyl]prop-2-enoic acid is sourced from PubChem (CID 14977931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).