2-(5H-chromeno[2,3-b]pyridin-7-yl)propanoic acid;2-[4-(thiophene-2-carbonyl)phenyl]propanoic acid

C29H25NO6S — CID 70362942

IUPAC2-(5H-chromeno[2,3-b]pyridin-7-yl)propanoic acid;2-[4-(thiophene-2-carbonyl)phenyl]propanoic acid
SMILESCC(C(=O)O)c1ccc(C(=O)c2cccs2)cc1.CC(C(=O)O)c1ccc2c(c1)Cc1cccnc1O2
InChIInChI=1S/C15H13NO3.C14H12O3S/c1-9(15(17)18)10-4-5-13-12(7-10)8-11-3-2-6-16-14(11)19-13;1-9(14(16)17)10-4-6-11(7-5-10)13(15)12-3-2-8-18-12/h2-7,9H,8H2,1H3,(H,17,18);2-9H,1H3,(H,16,17)
InChIKeyAWYXGZWMWSHQFA-UHFFFAOYSA-N
MW515.59 g/mol
LogP6.13
Rot. Bonds6

About 2-(5H-chromeno[2,3-b]pyridin-7-yl)propanoic acid;2-[4-(thiophene-2-carbonyl)phenyl]propanoic acid

2-(5H-chromeno[2,3-b]pyridin-7-yl)propanoic acid;2-[4-(thiophene-2-carbonyl)phenyl]propanoic acid (PubChem CID 70362942) has the molecular formula C29H25NO6S and a molecular weight of 515.59 g/mol. Its IUPAC name is 2-(5H-chromeno[2,3-b]pyridin-7-yl)propanoic acid;2-[4-(thiophene-2-carbonyl)phenyl]propanoic acid.

Molecular Properties

Compound Name2-(5H-chromeno[2,3-b]pyridin-7-yl)propanoic acid;2-[4-(thiophene-2-carbonyl)phenyl]propanoic acid
PubChem CID70362942
Molecular FormulaC29H25NO6S
Molecular Weight515.59 g/mol
Exact Mass515.14
IUPAC Name2-(5H-chromeno[2,3-b]pyridin-7-yl)propanoic acid;2-[4-(thiophene-2-carbonyl)phenyl]propanoic acid
SMILESCC(C(=O)O)c1ccc(C(=O)c2cccs2)cc1.CC(C(=O)O)c1ccc2c(c1)Cc1cccnc1O2
InChIInChI=1S/C15H13NO3.C14H12O3S/c1-9(15(17)18)10-4-5-13-12(7-10)8-11-3-2-6-16-14(11)19-13;1-9(14(16)17)10-4-6-11(7-5-10)13(15)12-3-2-8-18-12/h2-7,9H,8H2,1H3,(H,17,18);2-9H,1H3,(H,16,17)
InChIKeyAWYXGZWMWSHQFA-UHFFFAOYSA-N
XLogP6.13
TPSA113.79 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.59
LogP ≤ 56.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(5H-chromeno[2,3-b]pyridin-7-yl)propanoic acid;2-[4-(thiophene-2-carbonyl)phenyl]propanoic acid?
The IUPAC name of 2-(5H-chromeno[2,3-b]pyridin-7-yl)propanoic acid;2-[4-(thiophene-2-carbonyl)phenyl]propanoic acid (CID 70362942) is 2-(5H-chromeno[2,3-b]pyridin-7-yl)propanoic acid;2-[4-(thiophene-2-carbonyl)phenyl]propanoic acid.
What is the SMILES notation for 2-(5H-chromeno[2,3-b]pyridin-7-yl)propanoic acid;2-[4-(thiophene-2-carbonyl)phenyl]propanoic acid?
The canonical SMILES for 2-(5H-chromeno[2,3-b]pyridin-7-yl)propanoic acid;2-[4-(thiophene-2-carbonyl)phenyl]propanoic acid is CC(C(=O)O)c1ccc(C(=O)c2cccs2)cc1.CC(C(=O)O)c1ccc2c(c1)Cc1cccnc1O2.
What is the InChIKey of 2-(5H-chromeno[2,3-b]pyridin-7-yl)propanoic acid;2-[4-(thiophene-2-carbonyl)phenyl]propanoic acid?
The InChIKey is AWYXGZWMWSHQFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13NO3.C14H12O3S/c1-9(15(17)18)10-4-5-13-12(7-10)8-11-3-2-6-16-14(11)19-13;1-9(14(16)17)10-4-6-11(7-5-10)13(15)12-3-2-8-18-12/h2-7,9H,8H2,1H3,(H,17,18);2-9H,1H3,(H,16,17).
What are the key properties of 2-(5H-chromeno[2,3-b]pyridin-7-yl)propanoic acid;2-[4-(thiophene-2-carbonyl)phenyl]propanoic acid?
2-(5H-chromeno[2,3-b]pyridin-7-yl)propanoic acid;2-[4-(thiophene-2-carbonyl)phenyl]propanoic acid has a molecular weight of 515.59 g/mol, XLogP of 6.13, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5H-chromeno[2,3-b]pyridin-7-yl)propanoic acid;2-[4-(thiophene-2-carbonyl)phenyl]propanoic acid is sourced from PubChem (CID 70362942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).