3-[(4-chloro-3-methyl-1,2-oxazol-5-yl)sulfamoyl]-N-(7-cyano-6-methyl-1,3-benzodioxol-5-yl)thiophene-2-carboxamide

C18H13ClN4O6S2 — CID 174373360

IUPAC3-[(4-chloro-3-methyl-1,2-oxazol-5-yl)sulfamoyl]-N-(7-cyano-6-methyl-1,3-benzodioxol-5-yl)thiophene-2-carboxamide
SMILESCc1noc(NS(=O)(=O)c2ccsc2C(=O)Nc2cc3c(c(C#N)c2C)OCO3)c1Cl
InChIInChI=1S/C18H13ClN4O6S2/c1-8-10(6-20)15-12(27-7-28-15)5-11(8)21-17(24)16-13(3-4-30-16)31(25,26)23-18-14(19)9(2)22-29-18/h3-5,23H,7H2,1-2H3,(H,21,24)
InChIKeyXSFLYLIQCPIELX-UHFFFAOYSA-N
MW480.91 g/mol
LogP3.66
Rot. Bonds5

About 3-[(4-chloro-3-methyl-1,2-oxazol-5-yl)sulfamoyl]-N-(7-cyano-6-methyl-1,3-benzodioxol-5-yl)thiophene-2-carboxamide

3-[(4-chloro-3-methyl-1,2-oxazol-5-yl)sulfamoyl]-N-(7-cyano-6-methyl-1,3-benzodioxol-5-yl)thiophene-2-carboxamide (PubChem CID 174373360) has the molecular formula C18H13ClN4O6S2 and a molecular weight of 480.91 g/mol. Its IUPAC name is 3-[(4-chloro-3-methyl-1,2-oxazol-5-yl)sulfamoyl]-N-(7-cyano-6-methyl-1,3-benzodioxol-5-yl)thiophene-2-carboxamide.

Molecular Properties

Compound Name3-[(4-chloro-3-methyl-1,2-oxazol-5-yl)sulfamoyl]-N-(7-cyano-6-methyl-1,3-benzodioxol-5-yl)thiophene-2-carboxamide
PubChem CID174373360
Molecular FormulaC18H13ClN4O6S2
Molecular Weight480.91 g/mol
Exact Mass480.00
IUPAC Name3-[(4-chloro-3-methyl-1,2-oxazol-5-yl)sulfamoyl]-N-(7-cyano-6-methyl-1,3-benzodioxol-5-yl)thiophene-2-carboxamide
SMILESCc1noc(NS(=O)(=O)c2ccsc2C(=O)Nc2cc3c(c(C#N)c2C)OCO3)c1Cl
InChIInChI=1S/C18H13ClN4O6S2/c1-8-10(6-20)15-12(27-7-28-15)5-11(8)21-17(24)16-13(3-4-30-16)31(25,26)23-18-14(19)9(2)22-29-18/h3-5,23H,7H2,1-2H3,(H,21,24)
InChIKeyXSFLYLIQCPIELX-UHFFFAOYSA-N
XLogP3.66
TPSA143.55 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.91
LogP ≤ 53.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 3-[(4-chloro-3-methyl-1,2-oxazol-5-yl)sulfamoyl]-N-(7-cyano-6-methyl-1,3-benzodioxol-5-yl)thiophene-2-carboxamide?
The IUPAC name of 3-[(4-chloro-3-methyl-1,2-oxazol-5-yl)sulfamoyl]-N-(7-cyano-6-methyl-1,3-benzodioxol-5-yl)thiophene-2-carboxamide (CID 174373360) is 3-[(4-chloro-3-methyl-1,2-oxazol-5-yl)sulfamoyl]-N-(7-cyano-6-methyl-1,3-benzodioxol-5-yl)thiophene-2-carboxamide.
What is the SMILES notation for 3-[(4-chloro-3-methyl-1,2-oxazol-5-yl)sulfamoyl]-N-(7-cyano-6-methyl-1,3-benzodioxol-5-yl)thiophene-2-carboxamide?
The canonical SMILES for 3-[(4-chloro-3-methyl-1,2-oxazol-5-yl)sulfamoyl]-N-(7-cyano-6-methyl-1,3-benzodioxol-5-yl)thiophene-2-carboxamide is Cc1noc(NS(=O)(=O)c2ccsc2C(=O)Nc2cc3c(c(C#N)c2C)OCO3)c1Cl.
What is the InChIKey of 3-[(4-chloro-3-methyl-1,2-oxazol-5-yl)sulfamoyl]-N-(7-cyano-6-methyl-1,3-benzodioxol-5-yl)thiophene-2-carboxamide?
The InChIKey is XSFLYLIQCPIELX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13ClN4O6S2/c1-8-10(6-20)15-12(27-7-28-15)5-11(8)21-17(24)16-13(3-4-30-16)31(25,26)23-18-14(19)9(2)22-29-18/h3-5,23H,7H2,1-2H3,(H,21,24).
What are the key properties of 3-[(4-chloro-3-methyl-1,2-oxazol-5-yl)sulfamoyl]-N-(7-cyano-6-methyl-1,3-benzodioxol-5-yl)thiophene-2-carboxamide?
3-[(4-chloro-3-methyl-1,2-oxazol-5-yl)sulfamoyl]-N-(7-cyano-6-methyl-1,3-benzodioxol-5-yl)thiophene-2-carboxamide has a molecular weight of 480.91 g/mol, XLogP of 3.66, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-chloro-3-methyl-1,2-oxazol-5-yl)sulfamoyl]-N-(7-cyano-6-methyl-1,3-benzodioxol-5-yl)thiophene-2-carboxamide is sourced from PubChem (CID 174373360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).