2-[2-(3-amino-5-ethylsulfanyl-1,2,4-triazol-4-yl)butanoylamino]-4,5-dimethylthiophene-3-carboxamide

C15H22N6O2S2 — CID 46305614

IUPAC2-[2-(3-amino-5-ethylsulfanyl-1,2,4-triazol-4-yl)butanoylamino]-4,5-dimethylthiophene-3-carboxamide
SMILESCCSc1nnc(N)n1C(CC)C(=O)Nc1sc(C)c(C)c1C(N)=O
InChIInChI=1S/C15H22N6O2S2/c1-5-9(21-14(17)19-20-15(21)24-6-2)12(23)18-13-10(11(16)22)7(3)8(4)25-13/h9H,5-6H2,1-4H3,(H2,16,22)(H2,17,19)(H,18,23)
InChIKeyUJURREKEHZEVJD-UHFFFAOYSA-N
MW382.52 g/mol
LogP2.34
Rot. Bonds7

About 2-[2-(3-amino-5-ethylsulfanyl-1,2,4-triazol-4-yl)butanoylamino]-4,5-dimethylthiophene-3-carboxamide

2-[2-(3-amino-5-ethylsulfanyl-1,2,4-triazol-4-yl)butanoylamino]-4,5-dimethylthiophene-3-carboxamide (PubChem CID 46305614) has the molecular formula C15H22N6O2S2 and a molecular weight of 382.52 g/mol. Its IUPAC name is 2-[2-(3-amino-5-ethylsulfanyl-1,2,4-triazol-4-yl)butanoylamino]-4,5-dimethylthiophene-3-carboxamide.

Molecular Properties

Compound Name2-[2-(3-amino-5-ethylsulfanyl-1,2,4-triazol-4-yl)butanoylamino]-4,5-dimethylthiophene-3-carboxamide
PubChem CID46305614
Molecular FormulaC15H22N6O2S2
Molecular Weight382.52 g/mol
Exact Mass382.12
IUPAC Name2-[2-(3-amino-5-ethylsulfanyl-1,2,4-triazol-4-yl)butanoylamino]-4,5-dimethylthiophene-3-carboxamide
SMILESCCSc1nnc(N)n1C(CC)C(=O)Nc1sc(C)c(C)c1C(N)=O
InChIInChI=1S/C15H22N6O2S2/c1-5-9(21-14(17)19-20-15(21)24-6-2)12(23)18-13-10(11(16)22)7(3)8(4)25-13/h9H,5-6H2,1-4H3,(H2,16,22)(H2,17,19)(H,18,23)
InChIKeyUJURREKEHZEVJD-UHFFFAOYSA-N
XLogP2.34
TPSA128.92 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.52
LogP ≤ 52.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 2-[2-(3-amino-5-ethylsulfanyl-1,2,4-triazol-4-yl)butanoylamino]-4,5-dimethylthiophene-3-carboxamide with MolForge

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Launch Full Analysis

Related Compounds

ethyl 2-[2-[2-(3-amino-5-ethylsulfanyl-1,2,4-triazol-4-yl)butanoylamino]-1,3-thiazol-4-yl]acetate
CID 46305601
2-(3-amino-5-ethylsulfanyl-1,2,4-triazol-4-yl)-N-[4-(4-methylphenyl)-1,3-thiazol-2-yl]butanamide
CID 46305592
2-(3-amino-5-ethylsulfanyl-1,2,4-triazol-4-yl)-N-(4,5-dimethyl-1,3-thiazol-2-yl)propanamide
CID 46305496
ethyl 2-[[5-amino-4-[1-(3,5-dimethylanilino)-1-oxobutan-2-yl]-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 46306512
ethyl 2-[[5-amino-4-[1-(5-chloro-2-methylanilino)-1-oxobutan-2-yl]-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 46306529
2-(3-amino-5-ethylsulfanyl-1,2,4-triazol-4-yl)-N-[4-(dimethylsulfamoyl)phenyl]butanamide
CID 46305565
ethyl 2-[[5-amino-4-[1-oxo-1-(2,4,6-trimethylanilino)butan-2-yl]-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 46306515
methyl 2-[2-[3-amino-5-[(2-chlorophenyl)methylsulfanyl]-1,2,4-triazol-4-yl]propanoylamino]-4,5-dimethylthiophene-3-carboxylate
CID 46306090
methyl 2-[2-(3-amino-5-methylsulfanyl-1,2,4-triazol-4-yl)butanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 46305462
ethyl 2-[[5-amino-4-[1-(4-bromoanilino)-1-oxobutan-2-yl]-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 46306525
2-(2-ethylhexanoylamino)-4,5-dimethylthiophene-3-carboxamide
CID 4195204
ethyl 2-[[5-amino-4-[1-[(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-1-oxopropan-2-yl]-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 46306587

Frequently Asked Questions

What is the IUPAC name of 2-[2-(3-amino-5-ethylsulfanyl-1,2,4-triazol-4-yl)butanoylamino]-4,5-dimethylthiophene-3-carboxamide?
The IUPAC name of 2-[2-(3-amino-5-ethylsulfanyl-1,2,4-triazol-4-yl)butanoylamino]-4,5-dimethylthiophene-3-carboxamide (CID 46305614) is 2-[2-(3-amino-5-ethylsulfanyl-1,2,4-triazol-4-yl)butanoylamino]-4,5-dimethylthiophene-3-carboxamide.
What is the SMILES notation for 2-[2-(3-amino-5-ethylsulfanyl-1,2,4-triazol-4-yl)butanoylamino]-4,5-dimethylthiophene-3-carboxamide?
The canonical SMILES for 2-[2-(3-amino-5-ethylsulfanyl-1,2,4-triazol-4-yl)butanoylamino]-4,5-dimethylthiophene-3-carboxamide is CCSc1nnc(N)n1C(CC)C(=O)Nc1sc(C)c(C)c1C(N)=O.
What is the InChIKey of 2-[2-(3-amino-5-ethylsulfanyl-1,2,4-triazol-4-yl)butanoylamino]-4,5-dimethylthiophene-3-carboxamide?
The InChIKey is UJURREKEHZEVJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N6O2S2/c1-5-9(21-14(17)19-20-15(21)24-6-2)12(23)18-13-10(11(16)22)7(3)8(4)25-13/h9H,5-6H2,1-4H3,(H2,16,22)(H2,17,19)(H,18,23).
What are the key properties of 2-[2-(3-amino-5-ethylsulfanyl-1,2,4-triazol-4-yl)butanoylamino]-4,5-dimethylthiophene-3-carboxamide?
2-[2-(3-amino-5-ethylsulfanyl-1,2,4-triazol-4-yl)butanoylamino]-4,5-dimethylthiophene-3-carboxamide has a molecular weight of 382.52 g/mol, XLogP of 2.34, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3-amino-5-ethylsulfanyl-1,2,4-triazol-4-yl)butanoylamino]-4,5-dimethylthiophene-3-carboxamide is sourced from PubChem (CID 46305614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).