3-(1,3-benzodioxol-5-yl)-3-[6-[2-(3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazin-6-yl)ethoxy]-1-benzothiophen-3-yl]propanoic acid

C27H24N2O6S — CID 10118036

IUPAC3-(1,3-benzodioxol-5-yl)-3-[6-[2-(3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazin-6-yl)ethoxy]-1-benzothiophen-3-yl]propanoic acid
SMILESO=C(O)CC(c1ccc2c(c1)OCO2)c1csc2cc(OCCc3ccc4c(n3)NCCO4)ccc12
InChIInChI=1S/C27H24N2O6S/c30-26(31)13-20(16-1-5-22-24(11-16)35-15-34-22)21-14-36-25-12-18(3-4-19(21)25)32-9-7-17-2-6-23-27(29-17)28-8-10-33-23/h1-6,11-12,14,20H,7-10,13,15H2,(H,28,29)(H,30,31)
InChIKeyGGDDKAQJOUOJNY-UHFFFAOYSA-N
MW504.56 g/mol
LogP5.06
Rot. Bonds8

About 3-(1,3-benzodioxol-5-yl)-3-[6-[2-(3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazin-6-yl)ethoxy]-1-benzothiophen-3-yl]propanoic acid

3-(1,3-benzodioxol-5-yl)-3-[6-[2-(3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazin-6-yl)ethoxy]-1-benzothiophen-3-yl]propanoic acid (PubChem CID 10118036) has the molecular formula C27H24N2O6S and a molecular weight of 504.56 g/mol. Its IUPAC name is 3-(1,3-benzodioxol-5-yl)-3-[6-[2-(3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazin-6-yl)ethoxy]-1-benzothiophen-3-yl]propanoic acid.

Molecular Properties

Compound Name3-(1,3-benzodioxol-5-yl)-3-[6-[2-(3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazin-6-yl)ethoxy]-1-benzothiophen-3-yl]propanoic acid
PubChem CID10118036
Molecular FormulaC27H24N2O6S
Molecular Weight504.56 g/mol
Exact Mass504.14
IUPAC Name3-(1,3-benzodioxol-5-yl)-3-[6-[2-(3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazin-6-yl)ethoxy]-1-benzothiophen-3-yl]propanoic acid
SMILESO=C(O)CC(c1ccc2c(c1)OCO2)c1csc2cc(OCCc3ccc4c(n3)NCCO4)ccc12
InChIInChI=1S/C27H24N2O6S/c30-26(31)13-20(16-1-5-22-24(11-16)35-15-34-22)21-14-36-25-12-18(3-4-19(21)25)32-9-7-17-2-6-23-27(29-17)28-8-10-33-23/h1-6,11-12,14,20H,7-10,13,15H2,(H,28,29)(H,30,31)
InChIKeyGGDDKAQJOUOJNY-UHFFFAOYSA-N
XLogP5.06
TPSA99.14 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.56
LogP ≤ 55.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzodioxol-5-yl)-3-[6-[2-(3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazin-6-yl)ethoxy]-1-benzothiophen-3-yl]propanoic acid?
The IUPAC name of 3-(1,3-benzodioxol-5-yl)-3-[6-[2-(3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazin-6-yl)ethoxy]-1-benzothiophen-3-yl]propanoic acid (CID 10118036) is 3-(1,3-benzodioxol-5-yl)-3-[6-[2-(3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazin-6-yl)ethoxy]-1-benzothiophen-3-yl]propanoic acid.
What is the SMILES notation for 3-(1,3-benzodioxol-5-yl)-3-[6-[2-(3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazin-6-yl)ethoxy]-1-benzothiophen-3-yl]propanoic acid?
The canonical SMILES for 3-(1,3-benzodioxol-5-yl)-3-[6-[2-(3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazin-6-yl)ethoxy]-1-benzothiophen-3-yl]propanoic acid is O=C(O)CC(c1ccc2c(c1)OCO2)c1csc2cc(OCCc3ccc4c(n3)NCCO4)ccc12.
What is the InChIKey of 3-(1,3-benzodioxol-5-yl)-3-[6-[2-(3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazin-6-yl)ethoxy]-1-benzothiophen-3-yl]propanoic acid?
The InChIKey is GGDDKAQJOUOJNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24N2O6S/c30-26(31)13-20(16-1-5-22-24(11-16)35-15-34-22)21-14-36-25-12-18(3-4-19(21)25)32-9-7-17-2-6-23-27(29-17)28-8-10-33-23/h1-6,11-12,14,20H,7-10,13,15H2,(H,28,29)(H,30,31).
What are the key properties of 3-(1,3-benzodioxol-5-yl)-3-[6-[2-(3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazin-6-yl)ethoxy]-1-benzothiophen-3-yl]propanoic acid?
3-(1,3-benzodioxol-5-yl)-3-[6-[2-(3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazin-6-yl)ethoxy]-1-benzothiophen-3-yl]propanoic acid has a molecular weight of 504.56 g/mol, XLogP of 5.06, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzodioxol-5-yl)-3-[6-[2-(3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazin-6-yl)ethoxy]-1-benzothiophen-3-yl]propanoic acid is sourced from PubChem (CID 10118036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).