3-[4-[2-(4,12-dithia-2-azatricyclo[7.3.0.03,7]dodeca-1(9),3(7),5,10-tetraen-2-yl)ethoxy]phenyl]-2-propoxypropanoic acid

C23H25NO4S2 — CID 22742962

IUPAC3-[4-[2-(4,12-dithia-2-azatricyclo[7.3.0.03,7]dodeca-1(9),3(7),5,10-tetraen-2-yl)ethoxy]phenyl]-2-propoxypropanoic acid
SMILESCCCOC(Cc1ccc(OCCN2c3sccc3Cc3ccsc32)cc1)C(=O)O
InChIInChI=1S/C23H25NO4S2/c1-2-10-28-20(23(25)26)14-16-3-5-19(6-4-16)27-11-9-24-21-17(7-12-29-21)15-18-8-13-30-22(18)24/h3-8,12-13,20H,2,9-11,14-15H2,1H3,(H,25,26)
InChIKeyZEGJXGPLCSFMKM-UHFFFAOYSA-N
MW443.59 g/mol
LogP5.35
Rot. Bonds10

About 3-[4-[2-(4,12-dithia-2-azatricyclo[7.3.0.03,7]dodeca-1(9),3(7),5,10-tetraen-2-yl)ethoxy]phenyl]-2-propoxypropanoic acid

3-[4-[2-(4,12-dithia-2-azatricyclo[7.3.0.03,7]dodeca-1(9),3(7),5,10-tetraen-2-yl)ethoxy]phenyl]-2-propoxypropanoic acid (PubChem CID 22742962) has the molecular formula C23H25NO4S2 and a molecular weight of 443.59 g/mol. Its IUPAC name is 3-[4-[2-(4,12-dithia-2-azatricyclo[7.3.0.03,7]dodeca-1(9),3(7),5,10-tetraen-2-yl)ethoxy]phenyl]-2-propoxypropanoic acid.

Molecular Properties

Compound Name3-[4-[2-(4,12-dithia-2-azatricyclo[7.3.0.03,7]dodeca-1(9),3(7),5,10-tetraen-2-yl)ethoxy]phenyl]-2-propoxypropanoic acid
PubChem CID22742962
Molecular FormulaC23H25NO4S2
Molecular Weight443.59 g/mol
Exact Mass443.12
IUPAC Name3-[4-[2-(4,12-dithia-2-azatricyclo[7.3.0.03,7]dodeca-1(9),3(7),5,10-tetraen-2-yl)ethoxy]phenyl]-2-propoxypropanoic acid
SMILESCCCOC(Cc1ccc(OCCN2c3sccc3Cc3ccsc32)cc1)C(=O)O
InChIInChI=1S/C23H25NO4S2/c1-2-10-28-20(23(25)26)14-16-3-5-19(6-4-16)27-11-9-24-21-17(7-12-29-21)15-18-8-13-30-22(18)24/h3-8,12-13,20H,2,9-11,14-15H2,1H3,(H,25,26)
InChIKeyZEGJXGPLCSFMKM-UHFFFAOYSA-N
XLogP5.35
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.59
LogP ≤ 55.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 3-[4-[2-(4,12-dithia-2-azatricyclo[7.3.0.03,7]dodeca-1(9),3(7),5,10-tetraen-2-yl)ethoxy]phenyl]-2-propoxypropanoic acid with MolForge

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Related Compounds

3-[4-[2-(6H-benzo[c][1,5]benzoxazepin-11-yl)ethoxy]phenyl]-2-propoxypropanoic acid
CID 18411744
2-methoxy-3-[4-[2-(8-oxa-4,12-dithia-2-azatricyclo[7.3.0.03,7]dodeca-1(9),3(7),5,10-tetraen-2-yl)ethoxy]phenyl]propanoic acid
CID 22742969
3-[4-[3-(8-oxa-4,12-dithia-2-azatricyclo[7.3.0.03,7]dodeca-1(9),3(7),5,10-tetraen-2-yl)propyl]phenyl]-2-propoxypropanoic acid
CID 22743031
3-(4-phenylmethoxyphenyl)-2-propoxypropanoic acid
CID 18443572
sodium 3-[4-[2-(2,3-dihydro-1,4-benzoxazin-4-yl)ethoxy]phenyl]-2-propoxypropanoate
CID 23679094
3-[4-(4-fluoren-9-ylidenebutoxy)phenyl]-2-propoxypropanoic acid
CID 23445778
[4-[3-[4-[(2S)-2-carboxy-2-ethoxyethyl]phenoxy]propyl]phenyl]azanium chloride
CID 69426610
3-[4-[3-(5-oxo-6H-benzo[b][1]benzazepin-11-yl)propyl]phenyl]-2-propoxypropanoic acid
CID 18411703
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
2-ethoxy-3-[4-(10H-pyrido[3,2-b][1,5]naphthyridin-5-ylmethoxy)phenyl]propanoic acid
CID 22621862
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
2-ethoxy-3-[4-(2-phenylethoxy)phenyl]propanoic acid
CID 72556449

Frequently Asked Questions

What is the IUPAC name of 3-[4-[2-(4,12-dithia-2-azatricyclo[7.3.0.03,7]dodeca-1(9),3(7),5,10-tetraen-2-yl)ethoxy]phenyl]-2-propoxypropanoic acid?
The IUPAC name of 3-[4-[2-(4,12-dithia-2-azatricyclo[7.3.0.03,7]dodeca-1(9),3(7),5,10-tetraen-2-yl)ethoxy]phenyl]-2-propoxypropanoic acid (CID 22742962) is 3-[4-[2-(4,12-dithia-2-azatricyclo[7.3.0.03,7]dodeca-1(9),3(7),5,10-tetraen-2-yl)ethoxy]phenyl]-2-propoxypropanoic acid.
What is the SMILES notation for 3-[4-[2-(4,12-dithia-2-azatricyclo[7.3.0.03,7]dodeca-1(9),3(7),5,10-tetraen-2-yl)ethoxy]phenyl]-2-propoxypropanoic acid?
The canonical SMILES for 3-[4-[2-(4,12-dithia-2-azatricyclo[7.3.0.03,7]dodeca-1(9),3(7),5,10-tetraen-2-yl)ethoxy]phenyl]-2-propoxypropanoic acid is CCCOC(Cc1ccc(OCCN2c3sccc3Cc3ccsc32)cc1)C(=O)O.
What is the InChIKey of 3-[4-[2-(4,12-dithia-2-azatricyclo[7.3.0.03,7]dodeca-1(9),3(7),5,10-tetraen-2-yl)ethoxy]phenyl]-2-propoxypropanoic acid?
The InChIKey is ZEGJXGPLCSFMKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25NO4S2/c1-2-10-28-20(23(25)26)14-16-3-5-19(6-4-16)27-11-9-24-21-17(7-12-29-21)15-18-8-13-30-22(18)24/h3-8,12-13,20H,2,9-11,14-15H2,1H3,(H,25,26).
What are the key properties of 3-[4-[2-(4,12-dithia-2-azatricyclo[7.3.0.03,7]dodeca-1(9),3(7),5,10-tetraen-2-yl)ethoxy]phenyl]-2-propoxypropanoic acid?
3-[4-[2-(4,12-dithia-2-azatricyclo[7.3.0.03,7]dodeca-1(9),3(7),5,10-tetraen-2-yl)ethoxy]phenyl]-2-propoxypropanoic acid has a molecular weight of 443.59 g/mol, XLogP of 5.35, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[2-(4,12-dithia-2-azatricyclo[7.3.0.03,7]dodeca-1(9),3(7),5,10-tetraen-2-yl)ethoxy]phenyl]-2-propoxypropanoic acid is sourced from PubChem (CID 22742962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).