N-(6-methyl-1,3-benzodioxol-5-yl)-3-([1,2,5]thiadiazolo[3,4-b]pyridin-5-ylsulfamoyl)thiophene-2-carboxamide

C18H13N5O5S3 — CID 70235864

IUPACN-(6-methyl-1,3-benzodioxol-5-yl)-3-([1,2,5]thiadiazolo[3,4-b]pyridin-5-ylsulfamoyl)thiophene-2-carboxamide
SMILESCc1cc2c(cc1NC(=O)c1sccc1S(=O)(=O)Nc1ccc3nsnc3n1)OCO2
InChIInChI=1S/C18H13N5O5S3/c1-9-6-12-13(28-8-27-12)7-11(9)19-18(24)16-14(4-5-29-16)31(25,26)23-15-3-2-10-17(20-15)22-30-21-10/h2-7H,8H2,1H3,(H,19,24)(H,20,22,23)
InChIKeyUADVBFAUKWDQJX-UHFFFAOYSA-N
MW475.53 g/mol
LogP3.24
Rot. Bonds5

About N-(6-methyl-1,3-benzodioxol-5-yl)-3-([1,2,5]thiadiazolo[3,4-b]pyridin-5-ylsulfamoyl)thiophene-2-carboxamide

N-(6-methyl-1,3-benzodioxol-5-yl)-3-([1,2,5]thiadiazolo[3,4-b]pyridin-5-ylsulfamoyl)thiophene-2-carboxamide (PubChem CID 70235864) has the molecular formula C18H13N5O5S3 and a molecular weight of 475.53 g/mol. Its IUPAC name is N-(6-methyl-1,3-benzodioxol-5-yl)-3-([1,2,5]thiadiazolo[3,4-b]pyridin-5-ylsulfamoyl)thiophene-2-carboxamide.

Molecular Properties

Compound NameN-(6-methyl-1,3-benzodioxol-5-yl)-3-([1,2,5]thiadiazolo[3,4-b]pyridin-5-ylsulfamoyl)thiophene-2-carboxamide
PubChem CID70235864
Molecular FormulaC18H13N5O5S3
Molecular Weight475.53 g/mol
Exact Mass475.01
IUPAC NameN-(6-methyl-1,3-benzodioxol-5-yl)-3-([1,2,5]thiadiazolo[3,4-b]pyridin-5-ylsulfamoyl)thiophene-2-carboxamide
SMILESCc1cc2c(cc1NC(=O)c1sccc1S(=O)(=O)Nc1ccc3nsnc3n1)OCO2
InChIInChI=1S/C18H13N5O5S3/c1-9-6-12-13(28-8-27-12)7-11(9)19-18(24)16-14(4-5-29-16)31(25,26)23-15-3-2-10-17(20-15)22-30-21-10/h2-7H,8H2,1H3,(H,19,24)(H,20,22,23)
InChIKeyUADVBFAUKWDQJX-UHFFFAOYSA-N
XLogP3.24
TPSA132.40 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.53
LogP ≤ 53.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of N-(6-methyl-1,3-benzodioxol-5-yl)-3-([1,2,5]thiadiazolo[3,4-b]pyridin-5-ylsulfamoyl)thiophene-2-carboxamide?
The IUPAC name of N-(6-methyl-1,3-benzodioxol-5-yl)-3-([1,2,5]thiadiazolo[3,4-b]pyridin-5-ylsulfamoyl)thiophene-2-carboxamide (CID 70235864) is N-(6-methyl-1,3-benzodioxol-5-yl)-3-([1,2,5]thiadiazolo[3,4-b]pyridin-5-ylsulfamoyl)thiophene-2-carboxamide.
What is the SMILES notation for N-(6-methyl-1,3-benzodioxol-5-yl)-3-([1,2,5]thiadiazolo[3,4-b]pyridin-5-ylsulfamoyl)thiophene-2-carboxamide?
The canonical SMILES for N-(6-methyl-1,3-benzodioxol-5-yl)-3-([1,2,5]thiadiazolo[3,4-b]pyridin-5-ylsulfamoyl)thiophene-2-carboxamide is Cc1cc2c(cc1NC(=O)c1sccc1S(=O)(=O)Nc1ccc3nsnc3n1)OCO2.
What is the InChIKey of N-(6-methyl-1,3-benzodioxol-5-yl)-3-([1,2,5]thiadiazolo[3,4-b]pyridin-5-ylsulfamoyl)thiophene-2-carboxamide?
The InChIKey is UADVBFAUKWDQJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13N5O5S3/c1-9-6-12-13(28-8-27-12)7-11(9)19-18(24)16-14(4-5-29-16)31(25,26)23-15-3-2-10-17(20-15)22-30-21-10/h2-7H,8H2,1H3,(H,19,24)(H,20,22,23).
What are the key properties of N-(6-methyl-1,3-benzodioxol-5-yl)-3-([1,2,5]thiadiazolo[3,4-b]pyridin-5-ylsulfamoyl)thiophene-2-carboxamide?
N-(6-methyl-1,3-benzodioxol-5-yl)-3-([1,2,5]thiadiazolo[3,4-b]pyridin-5-ylsulfamoyl)thiophene-2-carboxamide has a molecular weight of 475.53 g/mol, XLogP of 3.24, 5 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-methyl-1,3-benzodioxol-5-yl)-3-([1,2,5]thiadiazolo[3,4-b]pyridin-5-ylsulfamoyl)thiophene-2-carboxamide is sourced from PubChem (CID 70235864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).