(2S)-2-methylsulfonyl-N-[5-(thiophen-2-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]propanamide

C11H13N3O3S4 — CID 52511700

IUPAC(2S)-2-methylsulfonyl-N-[5-(thiophen-2-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]propanamide
SMILESC[C@@H](C(=O)Nc1nnc(SCc2cccs2)s1)S(C)(=O)=O
InChIInChI=1S/C11H13N3O3S4/c1-7(21(2,16)17)9(15)12-10-13-14-11(20-10)19-6-8-4-3-5-18-8/h3-5,7H,6H2,1-2H3,(H,12,13,15)/t7-/m0/s1
InChIKeyCKPTWSNKEZSBHI-ZETCQYMHSA-N
MW363.51 g/mol
LogP2.26
Rot. Bonds6

About (2S)-2-methylsulfonyl-N-[5-(thiophen-2-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]propanamide

(2S)-2-methylsulfonyl-N-[5-(thiophen-2-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]propanamide (PubChem CID 52511700) has the molecular formula C11H13N3O3S4 and a molecular weight of 363.51 g/mol. Its IUPAC name is (2S)-2-methylsulfonyl-N-[5-(thiophen-2-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]propanamide.

Molecular Properties

Compound Name(2S)-2-methylsulfonyl-N-[5-(thiophen-2-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]propanamide
PubChem CID52511700
Molecular FormulaC11H13N3O3S4
Molecular Weight363.51 g/mol
Exact Mass362.98
IUPAC Name(2S)-2-methylsulfonyl-N-[5-(thiophen-2-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]propanamide
SMILESC[C@@H](C(=O)Nc1nnc(SCc2cccs2)s1)S(C)(=O)=O
InChIInChI=1S/C11H13N3O3S4/c1-7(21(2,16)17)9(15)12-10-13-14-11(20-10)19-6-8-4-3-5-18-8/h3-5,7H,6H2,1-2H3,(H,12,13,15)/t7-/m0/s1
InChIKeyCKPTWSNKEZSBHI-ZETCQYMHSA-N
XLogP2.26
TPSA89.02 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.51
LogP ≤ 52.26
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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Related Compounds

2-phenylsulfanyl-N-[5-(thiophen-2-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]propanamide
CID 75855263
N-[5-(thiophen-2-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]thiophene-2-carboxamide
CID 51199300
2-propan-2-ylsulfanyl-N-[5-(thiophen-2-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]benzamide
CID 112773123
2-(4-fluorophenyl)-N-[5-(thiophen-2-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]acetamide
CID 51199298
N-[5-(thiophen-2-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]oxane-4-carboxamide
CID 75413098
9-oxo-N-[5-(thiophen-2-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]fluorene-2-carboxamide
CID 55505406
3-(3-methylphenyl)-N-[5-(thiophen-2-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]propanamide
CID 55455829
2-cyclopentyl-N-[5-(thiophen-2-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]acetamide
CID 51199308
5-(2-methylsulfonylethylsulfanyl)-N-(2-thiophen-2-ylethyl)-1,3,4-thiadiazol-2-amine
CID 47130653
N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-2-(N-methylsulfonylanilino)propanamide
CID 133162007
N-[5-(thiophen-2-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]-2-[4-(trifluoromethyl)phenyl]acetamide
CID 55461857
2-[(4-acetamidophenyl)sulfonyl-methylamino]-N-[5-(thiophen-2-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]acetamide
CID 55382535

Frequently Asked Questions

What is the IUPAC name of (2S)-2-methylsulfonyl-N-[5-(thiophen-2-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]propanamide?
The IUPAC name of (2S)-2-methylsulfonyl-N-[5-(thiophen-2-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]propanamide (CID 52511700) is (2S)-2-methylsulfonyl-N-[5-(thiophen-2-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]propanamide.
What is the SMILES notation for (2S)-2-methylsulfonyl-N-[5-(thiophen-2-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]propanamide?
The canonical SMILES for (2S)-2-methylsulfonyl-N-[5-(thiophen-2-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]propanamide is C[C@@H](C(=O)Nc1nnc(SCc2cccs2)s1)S(C)(=O)=O.
What is the InChIKey of (2S)-2-methylsulfonyl-N-[5-(thiophen-2-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]propanamide?
The InChIKey is CKPTWSNKEZSBHI-ZETCQYMHSA-N. The full InChI is InChI=1S/C11H13N3O3S4/c1-7(21(2,16)17)9(15)12-10-13-14-11(20-10)19-6-8-4-3-5-18-8/h3-5,7H,6H2,1-2H3,(H,12,13,15)/t7-/m0/s1.
What are the key properties of (2S)-2-methylsulfonyl-N-[5-(thiophen-2-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]propanamide?
(2S)-2-methylsulfonyl-N-[5-(thiophen-2-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]propanamide has a molecular weight of 363.51 g/mol, XLogP of 2.26, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-methylsulfonyl-N-[5-(thiophen-2-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]propanamide is sourced from PubChem (CID 52511700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).