N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-4-oxo-4-thiophen-2-ylbutanamide

C12H13N3O2S3 — CID 2397239

IUPACN-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-4-oxo-4-thiophen-2-ylbutanamide
SMILESCCSc1nnc(NC(=O)CCC(=O)c2cccs2)s1
InChIInChI=1S/C12H13N3O2S3/c1-2-18-12-15-14-11(20-12)13-10(17)6-5-8(16)9-4-3-7-19-9/h3-4,7H,2,5-6H2,1H3,(H,13,14,17)
InChIKeyMFTYHLJLMZGLLH-UHFFFAOYSA-N
MW327.46 g/mol
LogP3.31
Rot. Bonds7

About N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-4-oxo-4-thiophen-2-ylbutanamide

N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-4-oxo-4-thiophen-2-ylbutanamide (PubChem CID 2397239) has the molecular formula C12H13N3O2S3 and a molecular weight of 327.46 g/mol. Its IUPAC name is N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-4-oxo-4-thiophen-2-ylbutanamide.

Molecular Properties

Compound NameN-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-4-oxo-4-thiophen-2-ylbutanamide
PubChem CID2397239
Molecular FormulaC12H13N3O2S3
Molecular Weight327.46 g/mol
Exact Mass327.02
IUPAC NameN-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-4-oxo-4-thiophen-2-ylbutanamide
SMILESCCSc1nnc(NC(=O)CCC(=O)c2cccs2)s1
InChIInChI=1S/C12H13N3O2S3/c1-2-18-12-15-14-11(20-12)13-10(17)6-5-8(16)9-4-3-7-19-9/h3-4,7H,2,5-6H2,1H3,(H,13,14,17)
InChIKeyMFTYHLJLMZGLLH-UHFFFAOYSA-N
XLogP3.31
TPSA71.95 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.46
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-(5-methyl-1,3,4-thiadiazol-2-yl)-4-oxo-4-thiophen-2-ylbutanamide
CID 31265005
4-oxo-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)-4-thiophen-2-ylbutanamide
CID 46542151
N-[4-[3-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)amino]-3-oxopropyl]-1,3-thiazol-2-yl]thiophene-2-carboxamide
CID 42208701
(2R)-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide
CID 9441448
N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-3-(4-methylphenyl)propanamide
CID 19229294
N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)octanamide
CID 3492892
N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)dodecanamide
CID 3276028
4-[[5-(benzylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-thiophen-2-ylbutan-1-one
CID 7855233
N-[5-(thiophen-2-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]thiophene-2-carboxamide
CID 51199300
1-N,2-N-bis(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)benzene-1,2-dicarboxamide
CID 3636543
N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-3-(2-methoxyphenyl)propanamide
CID 2641026
2-[[5-(4-ethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-thiophen-2-ylethanone
CID 2581890

Frequently Asked Questions

What is the IUPAC name of N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-4-oxo-4-thiophen-2-ylbutanamide?
The IUPAC name of N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-4-oxo-4-thiophen-2-ylbutanamide (CID 2397239) is N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-4-oxo-4-thiophen-2-ylbutanamide.
What is the SMILES notation for N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-4-oxo-4-thiophen-2-ylbutanamide?
The canonical SMILES for N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-4-oxo-4-thiophen-2-ylbutanamide is CCSc1nnc(NC(=O)CCC(=O)c2cccs2)s1.
What is the InChIKey of N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-4-oxo-4-thiophen-2-ylbutanamide?
The InChIKey is MFTYHLJLMZGLLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O2S3/c1-2-18-12-15-14-11(20-12)13-10(17)6-5-8(16)9-4-3-7-19-9/h3-4,7H,2,5-6H2,1H3,(H,13,14,17).
What are the key properties of N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-4-oxo-4-thiophen-2-ylbutanamide?
N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-4-oxo-4-thiophen-2-ylbutanamide has a molecular weight of 327.46 g/mol, XLogP of 3.31, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-4-oxo-4-thiophen-2-ylbutanamide is sourced from PubChem (CID 2397239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).