5-[(E)-2-[2-hydroxy-3-methoxy-6-methylsulfanyl-5-(thiophen-2-ylsulfonylamino)phenyl]ethenyl]-1,3,4-oxadiazole-2-carboxamide

C17H16N4O6S3 — CID 136639857

IUPAC5-[(E)-2-[2-hydroxy-3-methoxy-6-methylsulfanyl-5-(thiophen-2-ylsulfonylamino)phenyl]ethenyl]-1,3,4-oxadiazole-2-carboxamide
SMILESCOc1cc(NS(=O)(=O)c2cccs2)c(SC)c(/C=C/c2nnc(C(N)=O)o2)c1O
InChIInChI=1S/C17H16N4O6S3/c1-26-11-8-10(21-30(24,25)13-4-3-7-29-13)15(28-2)9(14(11)22)5-6-12-19-20-17(27-12)16(18)23/h3-8,21-22H,1-2H3,(H2,18,23)/b6-5+
InChIKeyNYDUISIJPQJEGT-AATRIKPKSA-N
MW468.54 g/mol
LogP2.64
Rot. Bonds8

About 5-[(E)-2-[2-hydroxy-3-methoxy-6-methylsulfanyl-5-(thiophen-2-ylsulfonylamino)phenyl]ethenyl]-1,3,4-oxadiazole-2-carboxamide

5-[(E)-2-[2-hydroxy-3-methoxy-6-methylsulfanyl-5-(thiophen-2-ylsulfonylamino)phenyl]ethenyl]-1,3,4-oxadiazole-2-carboxamide (PubChem CID 136639857) has the molecular formula C17H16N4O6S3 and a molecular weight of 468.54 g/mol. Its IUPAC name is 5-[(E)-2-[2-hydroxy-3-methoxy-6-methylsulfanyl-5-(thiophen-2-ylsulfonylamino)phenyl]ethenyl]-1,3,4-oxadiazole-2-carboxamide.

Molecular Properties

Compound Name5-[(E)-2-[2-hydroxy-3-methoxy-6-methylsulfanyl-5-(thiophen-2-ylsulfonylamino)phenyl]ethenyl]-1,3,4-oxadiazole-2-carboxamide
PubChem CID136639857
Molecular FormulaC17H16N4O6S3
Molecular Weight468.54 g/mol
Exact Mass468.02
IUPAC Name5-[(E)-2-[2-hydroxy-3-methoxy-6-methylsulfanyl-5-(thiophen-2-ylsulfonylamino)phenyl]ethenyl]-1,3,4-oxadiazole-2-carboxamide
SMILESCOc1cc(NS(=O)(=O)c2cccs2)c(SC)c(/C=C/c2nnc(C(N)=O)o2)c1O
InChIInChI=1S/C17H16N4O6S3/c1-26-11-8-10(21-30(24,25)13-4-3-7-29-13)15(28-2)9(14(11)22)5-6-12-19-20-17(27-12)16(18)23/h3-8,21-22H,1-2H3,(H2,18,23)/b6-5+
InChIKeyNYDUISIJPQJEGT-AATRIKPKSA-N
XLogP2.64
TPSA157.64 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.54
LogP ≤ 52.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulfonamide_B(41)', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[(E)-2-[2-hydroxy-3-methoxy-6-methylsulfanyl-5-(thiophen-2-ylsulfonylamino)phenyl]ethenyl]-1,3,4-oxadiazole-2-carboxamide?
The IUPAC name of 5-[(E)-2-[2-hydroxy-3-methoxy-6-methylsulfanyl-5-(thiophen-2-ylsulfonylamino)phenyl]ethenyl]-1,3,4-oxadiazole-2-carboxamide (CID 136639857) is 5-[(E)-2-[2-hydroxy-3-methoxy-6-methylsulfanyl-5-(thiophen-2-ylsulfonylamino)phenyl]ethenyl]-1,3,4-oxadiazole-2-carboxamide.
What is the SMILES notation for 5-[(E)-2-[2-hydroxy-3-methoxy-6-methylsulfanyl-5-(thiophen-2-ylsulfonylamino)phenyl]ethenyl]-1,3,4-oxadiazole-2-carboxamide?
The canonical SMILES for 5-[(E)-2-[2-hydroxy-3-methoxy-6-methylsulfanyl-5-(thiophen-2-ylsulfonylamino)phenyl]ethenyl]-1,3,4-oxadiazole-2-carboxamide is COc1cc(NS(=O)(=O)c2cccs2)c(SC)c(/C=C/c2nnc(C(N)=O)o2)c1O.
What is the InChIKey of 5-[(E)-2-[2-hydroxy-3-methoxy-6-methylsulfanyl-5-(thiophen-2-ylsulfonylamino)phenyl]ethenyl]-1,3,4-oxadiazole-2-carboxamide?
The InChIKey is NYDUISIJPQJEGT-AATRIKPKSA-N. The full InChI is InChI=1S/C17H16N4O6S3/c1-26-11-8-10(21-30(24,25)13-4-3-7-29-13)15(28-2)9(14(11)22)5-6-12-19-20-17(27-12)16(18)23/h3-8,21-22H,1-2H3,(H2,18,23)/b6-5+.
What are the key properties of 5-[(E)-2-[2-hydroxy-3-methoxy-6-methylsulfanyl-5-(thiophen-2-ylsulfonylamino)phenyl]ethenyl]-1,3,4-oxadiazole-2-carboxamide?
5-[(E)-2-[2-hydroxy-3-methoxy-6-methylsulfanyl-5-(thiophen-2-ylsulfonylamino)phenyl]ethenyl]-1,3,4-oxadiazole-2-carboxamide has a molecular weight of 468.54 g/mol, XLogP of 2.64, 8 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(E)-2-[2-hydroxy-3-methoxy-6-methylsulfanyl-5-(thiophen-2-ylsulfonylamino)phenyl]ethenyl]-1,3,4-oxadiazole-2-carboxamide is sourced from PubChem (CID 136639857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).