5-(ethylamino)-4-nitro-N-(1,3,4-thiadiazol-2-yl)thiophene-2-sulfonamide

C8H9N5O4S3 — CID 80747085

IUPAC5-(ethylamino)-4-nitro-N-(1,3,4-thiadiazol-2-yl)thiophene-2-sulfonamide
SMILESCCNc1sc(S(=O)(=O)Nc2nncs2)cc1[N+](=O)[O-]
InChIInChI=1S/C8H9N5O4S3/c1-2-9-7-5(13(14)15)3-6(19-7)20(16,17)12-8-11-10-4-18-8/h3-4,9H,2H2,1H3,(H,11,12)
InChIKeyTUSIWWCYJFLHNL-UHFFFAOYSA-N
MW335.39 g/mol
LogP1.74
Rot. Bonds6

About 5-(ethylamino)-4-nitro-N-(1,3,4-thiadiazol-2-yl)thiophene-2-sulfonamide

5-(ethylamino)-4-nitro-N-(1,3,4-thiadiazol-2-yl)thiophene-2-sulfonamide (PubChem CID 80747085) has the molecular formula C8H9N5O4S3 and a molecular weight of 335.39 g/mol. Its IUPAC name is 5-(ethylamino)-4-nitro-N-(1,3,4-thiadiazol-2-yl)thiophene-2-sulfonamide.

Molecular Properties

Compound Name5-(ethylamino)-4-nitro-N-(1,3,4-thiadiazol-2-yl)thiophene-2-sulfonamide
PubChem CID80747085
Molecular FormulaC8H9N5O4S3
Molecular Weight335.39 g/mol
Exact Mass334.98
IUPAC Name5-(ethylamino)-4-nitro-N-(1,3,4-thiadiazol-2-yl)thiophene-2-sulfonamide
SMILESCCNc1sc(S(=O)(=O)Nc2nncs2)cc1[N+](=O)[O-]
InChIInChI=1S/C8H9N5O4S3/c1-2-9-7-5(13(14)15)3-6(19-7)20(16,17)12-8-11-10-4-18-8/h3-4,9H,2H2,1H3,(H,11,12)
InChIKeyTUSIWWCYJFLHNL-UHFFFAOYSA-N
XLogP1.74
TPSA127.12 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.39
LogP ≤ 51.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

5-(ethylamino)-4-nitro-N-phenylthiophene-2-sulfonamide
CID 80744740
4-(ethylamino)-2-nitro-N-(1,3,4-thiadiazol-2-yl)benzenesulfonamide
CID 62162452
5-(ethylamino)-N-(3-methylbutan-2-yl)-4-nitrothiophene-2-sulfonamide
CID 80746591
3-[[5-(ethylamino)-4-nitrothiophen-2-yl]sulfonylamino]propanamide
CID 80747104
5-(ethylamino)-N-(2-methylsulfanylethyl)-4-nitrothiophene-2-sulfonamide
CID 80746711
N-cyclopentyl-5-(ethylamino)-4-nitrothiophene-2-sulfonamide
CID 80746261
5-(ethylamino)-N-hexan-3-yl-4-nitrothiophene-2-sulfonamide
CID 80730755
5-(ethylamino)-4-nitro-N-(3,3,3-trifluoropropyl)thiophene-2-sulfonamide
CID 80731137
N-butan-2-yl-N-ethyl-5-(ethylamino)-4-nitrothiophene-2-sulfonamide
CID 80730735
N-[2-[[5-(ethylamino)-4-nitrothiophen-2-yl]sulfonylamino]ethyl]acetamide
CID 80730943
5-(ethylamino)-N-morpholin-4-yl-4-nitrothiophene-2-sulfonamide
CID 83016233
N-(2-cyclopropylethyl)-5-(ethylamino)-4-nitrothiophene-2-sulfonamide
CID 80747604

Frequently Asked Questions

What is the IUPAC name of 5-(ethylamino)-4-nitro-N-(1,3,4-thiadiazol-2-yl)thiophene-2-sulfonamide?
The IUPAC name of 5-(ethylamino)-4-nitro-N-(1,3,4-thiadiazol-2-yl)thiophene-2-sulfonamide (CID 80747085) is 5-(ethylamino)-4-nitro-N-(1,3,4-thiadiazol-2-yl)thiophene-2-sulfonamide.
What is the SMILES notation for 5-(ethylamino)-4-nitro-N-(1,3,4-thiadiazol-2-yl)thiophene-2-sulfonamide?
The canonical SMILES for 5-(ethylamino)-4-nitro-N-(1,3,4-thiadiazol-2-yl)thiophene-2-sulfonamide is CCNc1sc(S(=O)(=O)Nc2nncs2)cc1[N+](=O)[O-].
What is the InChIKey of 5-(ethylamino)-4-nitro-N-(1,3,4-thiadiazol-2-yl)thiophene-2-sulfonamide?
The InChIKey is TUSIWWCYJFLHNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9N5O4S3/c1-2-9-7-5(13(14)15)3-6(19-7)20(16,17)12-8-11-10-4-18-8/h3-4,9H,2H2,1H3,(H,11,12).
What are the key properties of 5-(ethylamino)-4-nitro-N-(1,3,4-thiadiazol-2-yl)thiophene-2-sulfonamide?
5-(ethylamino)-4-nitro-N-(1,3,4-thiadiazol-2-yl)thiophene-2-sulfonamide has a molecular weight of 335.39 g/mol, XLogP of 1.74, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(ethylamino)-4-nitro-N-(1,3,4-thiadiazol-2-yl)thiophene-2-sulfonamide is sourced from PubChem (CID 80747085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).