3-[4-(5,9-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),3,10-tetraen-7-ylmethoxy)phenyl]-2-ethoxypropanoic acid

C20H19NO4S2 — CID 22743019

IUPAC3-[4-(5,9-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),3,10-tetraen-7-ylmethoxy)phenyl]-2-ethoxypropanoic acid
SMILESCCOC(Cc1ccc(OCn2c3sccc3c3ccsc32)cc1)C(=O)O
InChIInChI=1S/C20H19NO4S2/c1-2-24-17(20(22)23)11-13-3-5-14(6-4-13)25-12-21-18-15(7-9-26-18)16-8-10-27-19(16)21/h3-10,17H,2,11-12H2,1H3,(H,22,23)
InChIKeyOLLBZCKPYLAJKW-UHFFFAOYSA-N
MW401.51 g/mol
LogP4.99
Rot. Bonds8

About 3-[4-(5,9-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),3,10-tetraen-7-ylmethoxy)phenyl]-2-ethoxypropanoic acid

3-[4-(5,9-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),3,10-tetraen-7-ylmethoxy)phenyl]-2-ethoxypropanoic acid (PubChem CID 22743019) has the molecular formula C20H19NO4S2 and a molecular weight of 401.51 g/mol. Its IUPAC name is 3-[4-(5,9-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),3,10-tetraen-7-ylmethoxy)phenyl]-2-ethoxypropanoic acid.

Molecular Properties

Compound Name3-[4-(5,9-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),3,10-tetraen-7-ylmethoxy)phenyl]-2-ethoxypropanoic acid
PubChem CID22743019
Molecular FormulaC20H19NO4S2
Molecular Weight401.51 g/mol
Exact Mass401.08
IUPAC Name3-[4-(5,9-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),3,10-tetraen-7-ylmethoxy)phenyl]-2-ethoxypropanoic acid
SMILESCCOC(Cc1ccc(OCn2c3sccc3c3ccsc32)cc1)C(=O)O
InChIInChI=1S/C20H19NO4S2/c1-2-24-17(20(22)23)11-13-3-5-14(6-4-13)25-12-21-18-15(7-9-26-18)16-8-10-27-19(16)21/h3-10,17H,2,11-12H2,1H3,(H,22,23)
InChIKeyOLLBZCKPYLAJKW-UHFFFAOYSA-N
XLogP4.99
TPSA60.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.51
LogP ≤ 54.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 3-[4-(5,9-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),3,10-tetraen-7-ylmethoxy)phenyl]-2-ethoxypropanoic acid with MolForge

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Related Compounds

3-[4-[3-(5,9-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),3,10-tetraen-7-yl)propoxy]phenyl]-2-methoxypropanoic acid
CID 22743029
3-[4-(2,2-diethoxyethoxy)phenyl]-2-ethoxypropanoic acid
CID 70033606
3-[4-[2-(4-benzylphenoxy)ethoxy]phenyl]-2-ethoxypropanoic acid
CID 141125255
2-ethoxy-3-(4-methoxyphenyl)propanoic acid
CID 11183680
(2S)-3-[4-(3-carbazol-9-ylpropoxy)phenyl]-2-ethoxypropanoic acid
CID 70120871
3-[4-[3,3-bis(4-phenylphenyl)prop-2-enoxy]phenyl]-2-ethoxypropanoic acid
CID 22270320
(2S)-3-[4-[3,3-bis(4-phenylphenyl)prop-2-enoxy]phenyl]-2-ethoxypropanoic acid
CID 15942850
2-ethoxy-3-[4-(2-phenylethoxy)phenyl]propanoic acid
CID 72556449
2-ethoxy-3-phenylpropanoic acid
CID 54403311
2-ethoxy-3-[4-[4-[4-(3-ethoxy-2-hydroxy-3-oxopropyl)phenoxy]but-2-enoxy]phenyl]propanoic acid
CID 91044572
2-ethoxy-3-[4-(10H-pyrido[3,2-b][1,5]naphthyridin-5-ylmethoxy)phenyl]propanoic acid
CID 22621862
3-(4-chlorophenyl)-2-ethoxypropanoic acid
CID 84726078

Frequently Asked Questions

What is the IUPAC name of 3-[4-(5,9-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),3,10-tetraen-7-ylmethoxy)phenyl]-2-ethoxypropanoic acid?
The IUPAC name of 3-[4-(5,9-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),3,10-tetraen-7-ylmethoxy)phenyl]-2-ethoxypropanoic acid (CID 22743019) is 3-[4-(5,9-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),3,10-tetraen-7-ylmethoxy)phenyl]-2-ethoxypropanoic acid.
What is the SMILES notation for 3-[4-(5,9-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),3,10-tetraen-7-ylmethoxy)phenyl]-2-ethoxypropanoic acid?
The canonical SMILES for 3-[4-(5,9-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),3,10-tetraen-7-ylmethoxy)phenyl]-2-ethoxypropanoic acid is CCOC(Cc1ccc(OCn2c3sccc3c3ccsc32)cc1)C(=O)O.
What is the InChIKey of 3-[4-(5,9-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),3,10-tetraen-7-ylmethoxy)phenyl]-2-ethoxypropanoic acid?
The InChIKey is OLLBZCKPYLAJKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19NO4S2/c1-2-24-17(20(22)23)11-13-3-5-14(6-4-13)25-12-21-18-15(7-9-26-18)16-8-10-27-19(16)21/h3-10,17H,2,11-12H2,1H3,(H,22,23).
What are the key properties of 3-[4-(5,9-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),3,10-tetraen-7-ylmethoxy)phenyl]-2-ethoxypropanoic acid?
3-[4-(5,9-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),3,10-tetraen-7-ylmethoxy)phenyl]-2-ethoxypropanoic acid has a molecular weight of 401.51 g/mol, XLogP of 4.99, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(5,9-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),3,10-tetraen-7-ylmethoxy)phenyl]-2-ethoxypropanoic acid is sourced from PubChem (CID 22743019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).