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

C23H25NO4S2 — CID 22743031

IUPAC3-[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
SMILESCCCOC(Cc1ccc(CCCN2c3sccc3Oc3ccsc32)cc1)C(=O)O
InChIInChI=1S/C23H25NO4S2/c1-2-12-27-20(23(25)26)15-17-7-5-16(6-8-17)4-3-11-24-21-18(9-13-29-21)28-19-10-14-30-22(19)24/h5-10,13-14,20H,2-4,11-12,15H2,1H3,(H,25,26)
InChIKeyPJVDQIHRPMINOA-UHFFFAOYSA-N
MW443.59 g/mol
LogP6.11
Rot. Bonds10

About 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

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 (PubChem CID 22743031) has the molecular formula C23H25NO4S2 and a molecular weight of 443.59 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-[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
PubChem CID22743031
Molecular FormulaC23H25NO4S2
Molecular Weight443.59 g/mol
Exact Mass443.12
IUPAC Name3-[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
SMILESCCCOC(Cc1ccc(CCCN2c3sccc3Oc3ccsc32)cc1)C(=O)O
InChIInChI=1S/C23H25NO4S2/c1-2-12-27-20(23(25)26)15-17-7-5-16(6-8-17)4-3-11-24-21-18(9-13-29-21)28-19-10-14-30-22(19)24/h5-10,13-14,20H,2-4,11-12,15H2,1H3,(H,25,26)
InChIKeyPJVDQIHRPMINOA-UHFFFAOYSA-N
XLogP6.11
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 ≤ 56.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 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 with MolForge

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Related Compounds

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-[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
3-[4-[3-(5-oxo-6H-benzo[b][1]benzazepin-11-yl)propyl]phenyl]-2-propoxypropanoic acid
CID 18411703
3-[4-[2-(6H-benzo[c][1,5]benzoxazepin-11-yl)ethoxy]phenyl]-2-propoxypropanoic acid
CID 18411744
3-(4-bromophenyl)-2-butoxypropanoic acid
CID 133245447
(2R)-2-butoxy-3-(4-propan-2-ylphenyl)propanoic acid
CID 100531315
3-(4-phenylmethoxyphenyl)-2-propoxypropanoic acid
CID 18443572
2-ethoxy-3-[4-[3-(4-oxo-2H-1,3-benzothiazin-3-yl)propyl]phenyl]propanoic acid
CID 142631929
3-(3-chlorophenyl)-2-propoxypropanoic acid
CID 133240512
(2R)-3-(3-chlorophenyl)-2-propoxypropanoic acid
CID 100534108
[4-[3-[4-[(2S)-2-carboxy-2-ethoxyethyl]phenoxy]propyl]phenyl]azanium chloride
CID 69426610
1-phenyl-2-propoxypentan-3-one
CID 83226669

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCCOC(Cc1ccc(CCCN2c3sccc3Oc3ccsc32)cc1)C(=O)O.
What is the InChIKey of 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?
The InChIKey is PJVDQIHRPMINOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25NO4S2/c1-2-12-27-20(23(25)26)15-17-7-5-16(6-8-17)4-3-11-24-21-18(9-13-29-21)28-19-10-14-30-22(19)24/h5-10,13-14,20H,2-4,11-12,15H2,1H3,(H,25,26).
What are the key properties of 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?
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 has a molecular weight of 443.59 g/mol, XLogP of 6.11, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 22743031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).