N-[5-[furan-2-ylmethyl(methyl)sulfamoyl]-1,3,4-thiadiazol-2-yl]thiophene-2-carboxamide

C13H12N4O4S3 — CID 22518188

IUPACN-[5-[furan-2-ylmethyl(methyl)sulfamoyl]-1,3,4-thiadiazol-2-yl]thiophene-2-carboxamide
SMILESCN(Cc1ccco1)S(=O)(=O)c1nnc(NC(=O)c2cccs2)s1
InChIInChI=1S/C13H12N4O4S3/c1-17(8-9-4-2-6-21-9)24(19,20)13-16-15-12(23-13)14-11(18)10-5-3-7-22-10/h2-7H,8H2,1H3,(H,14,15,18)
InChIKeyRDNUESXFKXZSFK-UHFFFAOYSA-N
MW384.46 g/mol
LogP2.27
Rot. Bonds6

About N-[5-[furan-2-ylmethyl(methyl)sulfamoyl]-1,3,4-thiadiazol-2-yl]thiophene-2-carboxamide

N-[5-[furan-2-ylmethyl(methyl)sulfamoyl]-1,3,4-thiadiazol-2-yl]thiophene-2-carboxamide (PubChem CID 22518188) has the molecular formula C13H12N4O4S3 and a molecular weight of 384.46 g/mol. Its IUPAC name is N-[5-[furan-2-ylmethyl(methyl)sulfamoyl]-1,3,4-thiadiazol-2-yl]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[5-[furan-2-ylmethyl(methyl)sulfamoyl]-1,3,4-thiadiazol-2-yl]thiophene-2-carboxamide
PubChem CID22518188
Molecular FormulaC13H12N4O4S3
Molecular Weight384.46 g/mol
Exact Mass384.00
IUPAC NameN-[5-[furan-2-ylmethyl(methyl)sulfamoyl]-1,3,4-thiadiazol-2-yl]thiophene-2-carboxamide
SMILESCN(Cc1ccco1)S(=O)(=O)c1nnc(NC(=O)c2cccs2)s1
InChIInChI=1S/C13H12N4O4S3/c1-17(8-9-4-2-6-21-9)24(19,20)13-16-15-12(23-13)14-11(18)10-5-3-7-22-10/h2-7H,8H2,1H3,(H,14,15,18)
InChIKeyRDNUESXFKXZSFK-UHFFFAOYSA-N
XLogP2.27
TPSA105.40 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.46
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-acyl-2-amino-5-mercapto-1,3,4-_thiadiazole', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[5-[furan-2-ylmethyl(methyl)sulfamoyl]-1,3,4-thiadiazol-2-yl]thiophene-2-carboxamide?
The IUPAC name of N-[5-[furan-2-ylmethyl(methyl)sulfamoyl]-1,3,4-thiadiazol-2-yl]thiophene-2-carboxamide (CID 22518188) is N-[5-[furan-2-ylmethyl(methyl)sulfamoyl]-1,3,4-thiadiazol-2-yl]thiophene-2-carboxamide.
What is the SMILES notation for N-[5-[furan-2-ylmethyl(methyl)sulfamoyl]-1,3,4-thiadiazol-2-yl]thiophene-2-carboxamide?
The canonical SMILES for N-[5-[furan-2-ylmethyl(methyl)sulfamoyl]-1,3,4-thiadiazol-2-yl]thiophene-2-carboxamide is CN(Cc1ccco1)S(=O)(=O)c1nnc(NC(=O)c2cccs2)s1.
What is the InChIKey of N-[5-[furan-2-ylmethyl(methyl)sulfamoyl]-1,3,4-thiadiazol-2-yl]thiophene-2-carboxamide?
The InChIKey is RDNUESXFKXZSFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N4O4S3/c1-17(8-9-4-2-6-21-9)24(19,20)13-16-15-12(23-13)14-11(18)10-5-3-7-22-10/h2-7H,8H2,1H3,(H,14,15,18).
What are the key properties of N-[5-[furan-2-ylmethyl(methyl)sulfamoyl]-1,3,4-thiadiazol-2-yl]thiophene-2-carboxamide?
N-[5-[furan-2-ylmethyl(methyl)sulfamoyl]-1,3,4-thiadiazol-2-yl]thiophene-2-carboxamide has a molecular weight of 384.46 g/mol, XLogP of 2.27, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[furan-2-ylmethyl(methyl)sulfamoyl]-1,3,4-thiadiazol-2-yl]thiophene-2-carboxamide is sourced from PubChem (CID 22518188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).