N-(2-hydroxy-2-thiophen-3-ylethyl)-2,1,3-benzothiadiazole-5-carboxamide

C13H11N3O2S2 — CID 52992616

IUPACN-(2-hydroxy-2-thiophen-3-ylethyl)-2,1,3-benzothiadiazole-5-carboxamide
SMILESO=C(NCC(O)c1ccsc1)c1ccc2nsnc2c1
InChIInChI=1S/C13H11N3O2S2/c17-12(9-3-4-19-7-9)6-14-13(18)8-1-2-10-11(5-8)16-20-15-10/h1-5,7,12,17H,6H2,(H,14,18)
InChIKeyFBDGVSDNTHEMSF-UHFFFAOYSA-N
MW305.38 g/mol
LogP2.22
Rot. Bonds4

About N-(2-hydroxy-2-thiophen-3-ylethyl)-2,1,3-benzothiadiazole-5-carboxamide

N-(2-hydroxy-2-thiophen-3-ylethyl)-2,1,3-benzothiadiazole-5-carboxamide (PubChem CID 52992616) has the molecular formula C13H11N3O2S2 and a molecular weight of 305.38 g/mol. Its IUPAC name is N-(2-hydroxy-2-thiophen-3-ylethyl)-2,1,3-benzothiadiazole-5-carboxamide.

Molecular Properties

Compound NameN-(2-hydroxy-2-thiophen-3-ylethyl)-2,1,3-benzothiadiazole-5-carboxamide
PubChem CID52992616
Molecular FormulaC13H11N3O2S2
Molecular Weight305.38 g/mol
Exact Mass305.03
IUPAC NameN-(2-hydroxy-2-thiophen-3-ylethyl)-2,1,3-benzothiadiazole-5-carboxamide
SMILESO=C(NCC(O)c1ccsc1)c1ccc2nsnc2c1
InChIInChI=1S/C13H11N3O2S2/c17-12(9-3-4-19-7-9)6-14-13(18)8-1-2-10-11(5-8)16-20-15-10/h1-5,7,12,17H,6H2,(H,14,18)
InChIKeyFBDGVSDNTHEMSF-UHFFFAOYSA-N
XLogP2.22
TPSA75.11 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.38
LogP ≤ 52.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-(2-hydroxy-2-thiophen-3-ylethyl)quinoline-6-carboxamide
CID 103686077
N-(2-hydroxy-2-thiophen-3-ylethyl)-3,4-dimethylbenzamide
CID 90496462
N-(2-hydroxy-2-thiophen-3-ylethyl)pyridine-4-carboxamide
CID 103686115
3-chloro-4-hydroxy-N-(2-hydroxy-2-thiophen-3-ylethyl)benzamide
CID 103686182
3-amino-4-chloro-N-(2-hydroxy-2-thiophen-3-ylethyl)benzamide
CID 106434334
4-ethyl-N-(2-hydroxy-2-thiophen-3-ylethyl)benzamide
CID 90496459
3-hydroxy-N-(2-hydroxy-2-thiophen-3-ylethyl)-5-methylbenzamide
CID 111578613
N-(2-hydroxy-2-thiophen-3-ylethyl)-3,5-dimethoxybenzamide
CID 90496493
N-(2-hydroxy-2-thiophen-3-ylethyl)-6-oxopyran-3-carboxamide
CID 106436177
N-[2-hydroxy-2-(1-methylindol-3-yl)ethyl]-2,1,3-benzothiadiazole-5-carboxamide
CID 71788669
N-(2-hydroxy-2-thiophen-3-ylethyl)-4-(trifluoromethoxy)benzamide
CID 111441258
4-(dimethylsulfamoyl)-N-(2-hydroxy-2-thiophen-3-ylethyl)benzamide
CID 90496546

Frequently Asked Questions

What is the IUPAC name of N-(2-hydroxy-2-thiophen-3-ylethyl)-2,1,3-benzothiadiazole-5-carboxamide?
The IUPAC name of N-(2-hydroxy-2-thiophen-3-ylethyl)-2,1,3-benzothiadiazole-5-carboxamide (CID 52992616) is N-(2-hydroxy-2-thiophen-3-ylethyl)-2,1,3-benzothiadiazole-5-carboxamide.
What is the SMILES notation for N-(2-hydroxy-2-thiophen-3-ylethyl)-2,1,3-benzothiadiazole-5-carboxamide?
The canonical SMILES for N-(2-hydroxy-2-thiophen-3-ylethyl)-2,1,3-benzothiadiazole-5-carboxamide is O=C(NCC(O)c1ccsc1)c1ccc2nsnc2c1.
What is the InChIKey of N-(2-hydroxy-2-thiophen-3-ylethyl)-2,1,3-benzothiadiazole-5-carboxamide?
The InChIKey is FBDGVSDNTHEMSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11N3O2S2/c17-12(9-3-4-19-7-9)6-14-13(18)8-1-2-10-11(5-8)16-20-15-10/h1-5,7,12,17H,6H2,(H,14,18).
What are the key properties of N-(2-hydroxy-2-thiophen-3-ylethyl)-2,1,3-benzothiadiazole-5-carboxamide?
N-(2-hydroxy-2-thiophen-3-ylethyl)-2,1,3-benzothiadiazole-5-carboxamide has a molecular weight of 305.38 g/mol, XLogP of 2.22, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-hydroxy-2-thiophen-3-ylethyl)-2,1,3-benzothiadiazole-5-carboxamide is sourced from PubChem (CID 52992616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).