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

C30H36N2O5S — CID 6439436

IUPAC(E)-3-[6-[(3-aminophenyl)sulfinylmethyl]-3-[8-(4-methoxyphenyl)octoxy]-2-pyridinyl]prop-2-enoic acid
SMILESCOc1ccc(CCCCCCCCOc2ccc(CS(=O)c3cccc(N)c3)nc2/C=C/C(=O)O)cc1
InChIInChI=1S/C30H36N2O5S/c1-36-26-15-12-23(13-16-26)9-6-4-2-3-5-7-20-37-29-18-14-25(32-28(29)17-19-30(33)34)22-38(35)27-11-8-10-24(31)21-27/h8,10-19,21H,2-7,9,20,22,31H2,1H3,(H,33,34)/b19-17+
InChIKeyIGDCPFCWGRZBEA-HTXNQAPBSA-N
MW536.69 g/mol
LogP6.04
Rot. Bonds16

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

(E)-3-[6-[(3-aminophenyl)sulfinylmethyl]-3-[8-(4-methoxyphenyl)octoxy]-2-pyridinyl]prop-2-enoic acid (PubChem CID 6439436) has the molecular formula C30H36N2O5S and a molecular weight of 536.69 g/mol. Its IUPAC name is (E)-3-[6-[(3-aminophenyl)sulfinylmethyl]-3-[8-(4-methoxyphenyl)octoxy]-2-pyridinyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[6-[(3-aminophenyl)sulfinylmethyl]-3-[8-(4-methoxyphenyl)octoxy]-2-pyridinyl]prop-2-enoic acid
PubChem CID6439436
Molecular FormulaC30H36N2O5S
Molecular Weight536.69 g/mol
Exact Mass536.23
IUPAC Name(E)-3-[6-[(3-aminophenyl)sulfinylmethyl]-3-[8-(4-methoxyphenyl)octoxy]-2-pyridinyl]prop-2-enoic acid
SMILESCOc1ccc(CCCCCCCCOc2ccc(CS(=O)c3cccc(N)c3)nc2/C=C/C(=O)O)cc1
InChIInChI=1S/C30H36N2O5S/c1-36-26-15-12-23(13-16-26)9-6-4-2-3-5-7-20-37-29-18-14-25(32-28(29)17-19-30(33)34)22-38(35)27-11-8-10-24(31)21-27/h8,10-19,21H,2-7,9,20,22,31H2,1H3,(H,33,34)/b19-17+
InChIKeyIGDCPFCWGRZBEA-HTXNQAPBSA-N
XLogP6.04
TPSA111.74 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.69
LogP ≤ 56.04
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'}

Analyze (E)-3-[6-[(3-aminophenyl)sulfinylmethyl]-3-[8-(4-methoxyphenyl)octoxy]-2-pyridinyl]prop-2-enoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(E)-3-((((6-(2-Carboxyethenyl)-5-((8-(4-methoxyphenyl)octyl)oxy)-2-pyridinyl)methyl)thio)methyl)benzoic acid
CID 6435820
(E)-3-{6-(2,6-Dichloro-phenylsulfanylmethyl)-3-[4-(4-methoxy-phenyl)-butoxy]-pyridin-2-yl}-acrylic acid
CID 9958441
(E)-3-{6-(2,6-Dichloro-phenylsulfanylmethyl)-3-[2-(4-methoxy-phenyl)-ethoxy]-pyridin-2-yl}-acrylic acid
CID 10529082
(E)-3-{3-[4-(4-Methoxy-phenyl)-butoxy]-6-phenylsulfanylmethyl-pyridin-2-yl}-acrylic acid
CID 10694814
3-[6-(2-Carboxy-vinyl)-5-dodecyloxy-pyridin-2-ylmethanesulfonyl]-benzoic acid
CID 14977946
4-{6-((E)-2-Carboxy-vinyl)-5-[8-(4-methoxy-phenyl)-octyloxy]-pyridin-2-ylmethylsulfanylmethyl}-benzoic acid
CID 21765772
4-{6-((E)-2-Carboxy-vinyl)-5-[8-(4-methoxy-phenyl)-octyloxy]-pyridin-2-ylmethanesulfinylmethyl}-benzoic acid
CID 21765774
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
3-{6-((E)-2-Carboxy-vinyl)-5-[4-(4-methoxy-phenyl)-butoxy]-pyridin-2-ylmethylsulfanylmethyl}-benzoic acid
CID 10346127
3-{6-((E)-2-Carboxy-vinyl)-5-[8-(4-methoxy-phenyl)-octyloxy]-pyridin-2-ylmethanesulfonylmethyl}-benzoic acid
CID 10371282

Frequently Asked Questions

What is the IUPAC name of (E)-3-[6-[(3-aminophenyl)sulfinylmethyl]-3-[8-(4-methoxyphenyl)octoxy]-2-pyridinyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[6-[(3-aminophenyl)sulfinylmethyl]-3-[8-(4-methoxyphenyl)octoxy]-2-pyridinyl]prop-2-enoic acid (CID 6439436) is (E)-3-[6-[(3-aminophenyl)sulfinylmethyl]-3-[8-(4-methoxyphenyl)octoxy]-2-pyridinyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[6-[(3-aminophenyl)sulfinylmethyl]-3-[8-(4-methoxyphenyl)octoxy]-2-pyridinyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[6-[(3-aminophenyl)sulfinylmethyl]-3-[8-(4-methoxyphenyl)octoxy]-2-pyridinyl]prop-2-enoic acid is COc1ccc(CCCCCCCCOc2ccc(CS(=O)c3cccc(N)c3)nc2/C=C/C(=O)O)cc1.
What is the InChIKey of (E)-3-[6-[(3-aminophenyl)sulfinylmethyl]-3-[8-(4-methoxyphenyl)octoxy]-2-pyridinyl]prop-2-enoic acid?
The InChIKey is IGDCPFCWGRZBEA-HTXNQAPBSA-N. The full InChI is InChI=1S/C30H36N2O5S/c1-36-26-15-12-23(13-16-26)9-6-4-2-3-5-7-20-37-29-18-14-25(32-28(29)17-19-30(33)34)22-38(35)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)sulfinylmethyl]-3-[8-(4-methoxyphenyl)octoxy]-2-pyridinyl]prop-2-enoic acid?
(E)-3-[6-[(3-aminophenyl)sulfinylmethyl]-3-[8-(4-methoxyphenyl)octoxy]-2-pyridinyl]prop-2-enoic acid has a molecular weight of 536.69 g/mol, XLogP of 6.04, 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)sulfinylmethyl]-3-[8-(4-methoxyphenyl)octoxy]-2-pyridinyl]prop-2-enoic acid is sourced from PubChem (CID 6439436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).