4-[[3-cyano-6-[4-(1,1-dioxothiazinan-2-yl)phenyl]-4-(furan-3-yl)-2-pyridinyl]oxymethyl]benzoic acid

C28H23N3O6S — CID 24863580

IUPAC4-[[3-cyano-6-[4-(1,1-dioxothiazinan-2-yl)phenyl]-4-(furan-3-yl)-2-pyridinyl]oxymethyl]benzoic acid
SMILESN#Cc1c(-c2ccoc2)cc(-c2ccc(N3CCCCS3(=O)=O)cc2)nc1OCc1ccc(C(=O)O)cc1
InChIInChI=1S/C28H23N3O6S/c29-16-25-24(22-11-13-36-18-22)15-26(30-27(25)37-17-19-3-5-21(6-4-19)28(32)33)20-7-9-23(10-8-20)31-12-1-2-14-38(31,34)35/h3-11,13,15,18H,1-2,12,14,17H2,(H,32,33)
InChIKeyJKLRNGMWGMTPGD-UHFFFAOYSA-N
MW529.57 g/mol
LogP5.09
Rot. Bonds7

About 4-[[3-cyano-6-[4-(1,1-dioxothiazinan-2-yl)phenyl]-4-(furan-3-yl)-2-pyridinyl]oxymethyl]benzoic acid

4-[[3-cyano-6-[4-(1,1-dioxothiazinan-2-yl)phenyl]-4-(furan-3-yl)-2-pyridinyl]oxymethyl]benzoic acid (PubChem CID 24863580) has the molecular formula C28H23N3O6S and a molecular weight of 529.57 g/mol. Its IUPAC name is 4-[[3-cyano-6-[4-(1,1-dioxothiazinan-2-yl)phenyl]-4-(furan-3-yl)-2-pyridinyl]oxymethyl]benzoic acid.

Molecular Properties

Compound Name4-[[3-cyano-6-[4-(1,1-dioxothiazinan-2-yl)phenyl]-4-(furan-3-yl)-2-pyridinyl]oxymethyl]benzoic acid
PubChem CID24863580
Molecular FormulaC28H23N3O6S
Molecular Weight529.57 g/mol
Exact Mass529.13
IUPAC Name4-[[3-cyano-6-[4-(1,1-dioxothiazinan-2-yl)phenyl]-4-(furan-3-yl)-2-pyridinyl]oxymethyl]benzoic acid
SMILESN#Cc1c(-c2ccoc2)cc(-c2ccc(N3CCCCS3(=O)=O)cc2)nc1OCc1ccc(C(=O)O)cc1
InChIInChI=1S/C28H23N3O6S/c29-16-25-24(22-11-13-36-18-22)15-26(30-27(25)37-17-19-3-5-21(6-4-19)28(32)33)20-7-9-23(10-8-20)31-12-1-2-14-38(31,34)35/h3-11,13,15,18H,1-2,12,14,17H2,(H,32,33)
InChIKeyJKLRNGMWGMTPGD-UHFFFAOYSA-N
XLogP5.09
TPSA133.73 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.57
LogP ≤ 55.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[[3-cyano-6-[4-(1,1-dioxothiazinan-2-yl)phenyl]-4-(furan-3-yl)-2-pyridinyl]oxymethyl]benzoic acid?
The IUPAC name of 4-[[3-cyano-6-[4-(1,1-dioxothiazinan-2-yl)phenyl]-4-(furan-3-yl)-2-pyridinyl]oxymethyl]benzoic acid (CID 24863580) is 4-[[3-cyano-6-[4-(1,1-dioxothiazinan-2-yl)phenyl]-4-(furan-3-yl)-2-pyridinyl]oxymethyl]benzoic acid.
What is the SMILES notation for 4-[[3-cyano-6-[4-(1,1-dioxothiazinan-2-yl)phenyl]-4-(furan-3-yl)-2-pyridinyl]oxymethyl]benzoic acid?
The canonical SMILES for 4-[[3-cyano-6-[4-(1,1-dioxothiazinan-2-yl)phenyl]-4-(furan-3-yl)-2-pyridinyl]oxymethyl]benzoic acid is N#Cc1c(-c2ccoc2)cc(-c2ccc(N3CCCCS3(=O)=O)cc2)nc1OCc1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[[3-cyano-6-[4-(1,1-dioxothiazinan-2-yl)phenyl]-4-(furan-3-yl)-2-pyridinyl]oxymethyl]benzoic acid?
The InChIKey is JKLRNGMWGMTPGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23N3O6S/c29-16-25-24(22-11-13-36-18-22)15-26(30-27(25)37-17-19-3-5-21(6-4-19)28(32)33)20-7-9-23(10-8-20)31-12-1-2-14-38(31,34)35/h3-11,13,15,18H,1-2,12,14,17H2,(H,32,33).
What are the key properties of 4-[[3-cyano-6-[4-(1,1-dioxothiazinan-2-yl)phenyl]-4-(furan-3-yl)-2-pyridinyl]oxymethyl]benzoic acid?
4-[[3-cyano-6-[4-(1,1-dioxothiazinan-2-yl)phenyl]-4-(furan-3-yl)-2-pyridinyl]oxymethyl]benzoic acid has a molecular weight of 529.57 g/mol, XLogP of 5.09, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-cyano-6-[4-(1,1-dioxothiazinan-2-yl)phenyl]-4-(furan-3-yl)-2-pyridinyl]oxymethyl]benzoic acid is sourced from PubChem (CID 24863580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).