4-[[3-cyano-4-(5-pyridin-3-ylfuran-2-yl)-6-thiophen-2-yl-2-pyridinyl]oxymethyl]benzoic acid

C27H17N3O4S — CID 57490628

IUPAC4-[[3-cyano-4-(5-pyridin-3-ylfuran-2-yl)-6-thiophen-2-yl-2-pyridinyl]oxymethyl]benzoic acid
SMILESN#Cc1c(-c2ccc(-c3cccnc3)o2)cc(-c2cccs2)nc1OCc1ccc(C(=O)O)cc1
InChIInChI=1S/C27H17N3O4S/c28-14-21-20(24-10-9-23(34-24)19-3-1-11-29-15-19)13-22(25-4-2-12-35-25)30-26(21)33-16-17-5-7-18(8-6-17)27(31)32/h1-13,15H,16H2,(H,31,32)
InChIKeyFAGVRUFCHJKKKC-UHFFFAOYSA-N
MW479.52 g/mol
LogP6.28
Rot. Bonds7

About 4-[[3-cyano-4-(5-pyridin-3-ylfuran-2-yl)-6-thiophen-2-yl-2-pyridinyl]oxymethyl]benzoic acid

4-[[3-cyano-4-(5-pyridin-3-ylfuran-2-yl)-6-thiophen-2-yl-2-pyridinyl]oxymethyl]benzoic acid (PubChem CID 57490628) has the molecular formula C27H17N3O4S and a molecular weight of 479.52 g/mol. Its IUPAC name is 4-[[3-cyano-4-(5-pyridin-3-ylfuran-2-yl)-6-thiophen-2-yl-2-pyridinyl]oxymethyl]benzoic acid.

Molecular Properties

Compound Name4-[[3-cyano-4-(5-pyridin-3-ylfuran-2-yl)-6-thiophen-2-yl-2-pyridinyl]oxymethyl]benzoic acid
PubChem CID57490628
Molecular FormulaC27H17N3O4S
Molecular Weight479.52 g/mol
Exact Mass479.09
IUPAC Name4-[[3-cyano-4-(5-pyridin-3-ylfuran-2-yl)-6-thiophen-2-yl-2-pyridinyl]oxymethyl]benzoic acid
SMILESN#Cc1c(-c2ccc(-c3cccnc3)o2)cc(-c2cccs2)nc1OCc1ccc(C(=O)O)cc1
InChIInChI=1S/C27H17N3O4S/c28-14-21-20(24-10-9-23(34-24)19-3-1-11-29-15-19)13-22(25-4-2-12-35-25)30-26(21)33-16-17-5-7-18(8-6-17)27(31)32/h1-13,15H,16H2,(H,31,32)
InChIKeyFAGVRUFCHJKKKC-UHFFFAOYSA-N
XLogP6.28
TPSA109.24 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.52
LogP ≤ 56.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[[3-cyano-4-(5-pyridin-3-ylfuran-2-yl)-6-thiophen-2-yl-2-pyridinyl]oxymethyl]benzoic acid?
The IUPAC name of 4-[[3-cyano-4-(5-pyridin-3-ylfuran-2-yl)-6-thiophen-2-yl-2-pyridinyl]oxymethyl]benzoic acid (CID 57490628) is 4-[[3-cyano-4-(5-pyridin-3-ylfuran-2-yl)-6-thiophen-2-yl-2-pyridinyl]oxymethyl]benzoic acid.
What is the SMILES notation for 4-[[3-cyano-4-(5-pyridin-3-ylfuran-2-yl)-6-thiophen-2-yl-2-pyridinyl]oxymethyl]benzoic acid?
The canonical SMILES for 4-[[3-cyano-4-(5-pyridin-3-ylfuran-2-yl)-6-thiophen-2-yl-2-pyridinyl]oxymethyl]benzoic acid is N#Cc1c(-c2ccc(-c3cccnc3)o2)cc(-c2cccs2)nc1OCc1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[[3-cyano-4-(5-pyridin-3-ylfuran-2-yl)-6-thiophen-2-yl-2-pyridinyl]oxymethyl]benzoic acid?
The InChIKey is FAGVRUFCHJKKKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H17N3O4S/c28-14-21-20(24-10-9-23(34-24)19-3-1-11-29-15-19)13-22(25-4-2-12-35-25)30-26(21)33-16-17-5-7-18(8-6-17)27(31)32/h1-13,15H,16H2,(H,31,32).
What are the key properties of 4-[[3-cyano-4-(5-pyridin-3-ylfuran-2-yl)-6-thiophen-2-yl-2-pyridinyl]oxymethyl]benzoic acid?
4-[[3-cyano-4-(5-pyridin-3-ylfuran-2-yl)-6-thiophen-2-yl-2-pyridinyl]oxymethyl]benzoic acid has a molecular weight of 479.52 g/mol, XLogP of 6.28, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-cyano-4-(5-pyridin-3-ylfuran-2-yl)-6-thiophen-2-yl-2-pyridinyl]oxymethyl]benzoic acid is sourced from PubChem (CID 57490628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).