methyl 4,5-dimethyl-2-[[2-(1H-1,2,4-triazol-5-ylsulfanyl)acetyl]amino]thiophene-3-carboxylate

C12H14N4O3S2 — CID 8706337

IUPACmethyl 4,5-dimethyl-2-[[2-(1H-1,2,4-triazol-5-ylsulfanyl)acetyl]amino]thiophene-3-carboxylate
SMILESCOC(=O)c1c(NC(=O)CSc2ncn[nH]2)sc(C)c1C
InChIInChI=1S/C12H14N4O3S2/c1-6-7(2)21-10(9(6)11(18)19-3)15-8(17)4-20-12-13-5-14-16-12/h5H,4H2,1-3H3,(H,15,17)(H,13,14,16)
InChIKeyHDYDKCXZXKHWLA-UHFFFAOYSA-N
MW326.40 g/mol
LogP2.00
Rot. Bonds5

About methyl 4,5-dimethyl-2-[[2-(1H-1,2,4-triazol-5-ylsulfanyl)acetyl]amino]thiophene-3-carboxylate

methyl 4,5-dimethyl-2-[[2-(1H-1,2,4-triazol-5-ylsulfanyl)acetyl]amino]thiophene-3-carboxylate (PubChem CID 8706337) has the molecular formula C12H14N4O3S2 and a molecular weight of 326.40 g/mol. Its IUPAC name is methyl 4,5-dimethyl-2-[[2-(1H-1,2,4-triazol-5-ylsulfanyl)acetyl]amino]thiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 4,5-dimethyl-2-[[2-(1H-1,2,4-triazol-5-ylsulfanyl)acetyl]amino]thiophene-3-carboxylate
PubChem CID8706337
Molecular FormulaC12H14N4O3S2
Molecular Weight326.40 g/mol
Exact Mass326.05
IUPAC Namemethyl 4,5-dimethyl-2-[[2-(1H-1,2,4-triazol-5-ylsulfanyl)acetyl]amino]thiophene-3-carboxylate
SMILESCOC(=O)c1c(NC(=O)CSc2ncn[nH]2)sc(C)c1C
InChIInChI=1S/C12H14N4O3S2/c1-6-7(2)21-10(9(6)11(18)19-3)15-8(17)4-20-12-13-5-14-16-12/h5H,4H2,1-3H3,(H,15,17)(H,13,14,16)
InChIKeyHDYDKCXZXKHWLA-UHFFFAOYSA-N
XLogP2.00
TPSA96.97 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.40
LogP ≤ 52.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze methyl 4,5-dimethyl-2-[[2-(1H-1,2,4-triazol-5-ylsulfanyl)acetyl]amino]thiophene-3-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

ethyl 4-cyano-3-methyl-5-{[(4H-1,2,4-triazol-3-ylthio)acetyl]amino}-2-thiophenecarboxylate
CID 2193853
4,5-Dimethyl-2-[2-(1-methyl-1H-tetrazol-5-ylsulfanyl)-acetylamino]-thiophene-3-carboxylic acid ethyl ester
CID 648007
Ethyl 4,5-dimethyl-2-[[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]thiophene-3-carboxylate
CID 1265472
ethyl 4,5-dimethyl-2-{[(4H-1,2,4-triazol-3-ylthio)acetyl]amino}-3-thiophenecarboxylate
CID 2204965
methyl 4,5-dimethyl-2-({[(1-methyl-1H-tetrazol-5-yl)sulfanyl]acetyl}amino)thiophene-3-carboxylate
CID 2630180
Ethyl 5-ethyl-4-methyl-2-[[2-(1-methyltetrazol-5-yl)sulfanylacetyl]amino]thiophene-3-carboxylate
CID 2630233
ethyl 4-methyl-5-(methylcarbamoyl)-2-[[2-(1H-1,2,4-triazol-5-ylsulfanyl)acetyl]amino]thiophene-3-carboxylate
CID 24687381
ethyl 5-(dimethylcarbamoyl)-4-methyl-2-[[2-(1H-1,2,4-triazol-5-ylsulfanyl)acetyl]amino]thiophene-3-carboxylate
CID 24982846
ethyl 5-acetyl-4-methyl-2-{[(4H-1,2,4-triazol-3-ylsulfanyl)acetyl]amino}-3-thiophenecarboxylate
CID 1797289
propan-2-yl 2-({[(3-amino-1H-1,2,4-triazol-5-yl)sulfanyl]acetyl}amino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 2099730
methyl 2-[[2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-4,5-dimethylthiophene-3-carboxylate
CID 2999701
2-methoxyethyl 5-carbamoyl-4-methyl-2-[[2-(1H-1,2,4-triazol-5-ylsulfanyl)acetyl]amino]thiophene-3-carboxylate
CID 16281285

Frequently Asked Questions

What is the IUPAC name of methyl 4,5-dimethyl-2-[[2-(1H-1,2,4-triazol-5-ylsulfanyl)acetyl]amino]thiophene-3-carboxylate?
The IUPAC name of methyl 4,5-dimethyl-2-[[2-(1H-1,2,4-triazol-5-ylsulfanyl)acetyl]amino]thiophene-3-carboxylate (CID 8706337) is methyl 4,5-dimethyl-2-[[2-(1H-1,2,4-triazol-5-ylsulfanyl)acetyl]amino]thiophene-3-carboxylate.
What is the SMILES notation for methyl 4,5-dimethyl-2-[[2-(1H-1,2,4-triazol-5-ylsulfanyl)acetyl]amino]thiophene-3-carboxylate?
The canonical SMILES for methyl 4,5-dimethyl-2-[[2-(1H-1,2,4-triazol-5-ylsulfanyl)acetyl]amino]thiophene-3-carboxylate is COC(=O)c1c(NC(=O)CSc2ncn[nH]2)sc(C)c1C.
What is the InChIKey of methyl 4,5-dimethyl-2-[[2-(1H-1,2,4-triazol-5-ylsulfanyl)acetyl]amino]thiophene-3-carboxylate?
The InChIKey is HDYDKCXZXKHWLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N4O3S2/c1-6-7(2)21-10(9(6)11(18)19-3)15-8(17)4-20-12-13-5-14-16-12/h5H,4H2,1-3H3,(H,15,17)(H,13,14,16).
What are the key properties of methyl 4,5-dimethyl-2-[[2-(1H-1,2,4-triazol-5-ylsulfanyl)acetyl]amino]thiophene-3-carboxylate?
methyl 4,5-dimethyl-2-[[2-(1H-1,2,4-triazol-5-ylsulfanyl)acetyl]amino]thiophene-3-carboxylate has a molecular weight of 326.40 g/mol, XLogP of 2.00, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4,5-dimethyl-2-[[2-(1H-1,2,4-triazol-5-ylsulfanyl)acetyl]amino]thiophene-3-carboxylate is sourced from PubChem (CID 8706337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).