N-[(5-chlorothiophen-2-yl)methyl]-2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-methylacetamide

C12H15ClN4OS2 — CID 51320888

IUPACN-[(5-chlorothiophen-2-yl)methyl]-2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-methylacetamide
SMILESCCc1nc(SCC(=O)N(C)Cc2ccc(Cl)s2)n[nH]1
InChIInChI=1S/C12H15ClN4OS2/c1-3-10-14-12(16-15-10)19-7-11(18)17(2)6-8-4-5-9(13)20-8/h4-5H,3,6-7H2,1-2H3,(H,14,15,16)
InChIKeyILUDUZIWCMICBH-UHFFFAOYSA-N
MW330.87 g/mol
LogP2.83
Rot. Bonds6

About N-[(5-chlorothiophen-2-yl)methyl]-2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-methylacetamide

N-[(5-chlorothiophen-2-yl)methyl]-2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-methylacetamide (PubChem CID 51320888) has the molecular formula C12H15ClN4OS2 and a molecular weight of 330.87 g/mol. Its IUPAC name is N-[(5-chlorothiophen-2-yl)methyl]-2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-methylacetamide.

Molecular Properties

Compound NameN-[(5-chlorothiophen-2-yl)methyl]-2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-methylacetamide
PubChem CID51320888
Molecular FormulaC12H15ClN4OS2
Molecular Weight330.87 g/mol
Exact Mass330.04
IUPAC NameN-[(5-chlorothiophen-2-yl)methyl]-2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-methylacetamide
SMILESCCc1nc(SCC(=O)N(C)Cc2ccc(Cl)s2)n[nH]1
InChIInChI=1S/C12H15ClN4OS2/c1-3-10-14-12(16-15-10)19-7-11(18)17(2)6-8-4-5-9(13)20-8/h4-5H,3,6-7H2,1-2H3,(H,14,15,16)
InChIKeyILUDUZIWCMICBH-UHFFFAOYSA-N
XLogP2.83
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.87
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze N-[(5-chlorothiophen-2-yl)methyl]-2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-methylacetamide with MolForge

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Related Compounds

2-(1H-benzimidazol-2-ylsulfanyl)-N-[(5-chlorothiophen-2-yl)methyl]-N-methylacetamide
CID 17426486
2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-methyl-N-[(3-phenyl-1H-pyrazol-5-yl)methyl]acetamide
CID 46996473
N-[[4-(difluoromethoxy)phenyl]methyl]-2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-methylacetamide
CID 51318098
N-[(5-chlorothiophen-2-yl)methyl]-2-[[5-(4-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-methylacetamide
CID 24519499
N-[(5-chlorothiophen-2-yl)methyl]-2-[1-(difluoromethyl)benzimidazol-2-yl]sulfanyl-N-methylacetamide
CID 24633818
N-[(5-chlorothiophen-2-yl)methyl]-2-[[5-(2,4-dimethyl-1,3-thiazol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-methylacetamide
CID 55547104
N-benzhydryl-2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-methylacetamide
CID 30407365
2-(5-amino-2-chlorophenyl)sulfanyl-N-[(5-chlorothiophen-2-yl)methyl]-N-methylacetamide
CID 79127346
N-[(5-chlorothiophen-2-yl)methyl]-2-[4-(cyclopropylamino)quinazolin-2-yl]sulfanyl-N-methylacetamide
CID 24528477
2-(4-amino-3-methylphenyl)sulfanyl-N-[(5-chlorothiophen-2-yl)methyl]-N-methylacetamide
CID 79129036
N-[(5-chlorothiophen-2-yl)methyl]-N-methyl-3-oxobutanamide
CID 60951660
[2-[(5-chlorothiophen-2-yl)methyl-methylamino]-2-oxoethyl] carbamimidothioate
CID 36522118

Frequently Asked Questions

What is the IUPAC name of N-[(5-chlorothiophen-2-yl)methyl]-2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-methylacetamide?
The IUPAC name of N-[(5-chlorothiophen-2-yl)methyl]-2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-methylacetamide (CID 51320888) is N-[(5-chlorothiophen-2-yl)methyl]-2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-methylacetamide.
What is the SMILES notation for N-[(5-chlorothiophen-2-yl)methyl]-2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-methylacetamide?
The canonical SMILES for N-[(5-chlorothiophen-2-yl)methyl]-2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-methylacetamide is CCc1nc(SCC(=O)N(C)Cc2ccc(Cl)s2)n[nH]1.
What is the InChIKey of N-[(5-chlorothiophen-2-yl)methyl]-2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-methylacetamide?
The InChIKey is ILUDUZIWCMICBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClN4OS2/c1-3-10-14-12(16-15-10)19-7-11(18)17(2)6-8-4-5-9(13)20-8/h4-5H,3,6-7H2,1-2H3,(H,14,15,16).
What are the key properties of N-[(5-chlorothiophen-2-yl)methyl]-2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-methylacetamide?
N-[(5-chlorothiophen-2-yl)methyl]-2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-methylacetamide has a molecular weight of 330.87 g/mol, XLogP of 2.83, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-chlorothiophen-2-yl)methyl]-2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-methylacetamide is sourced from PubChem (CID 51320888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).