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

C13H16N4O3S2 — CID 2204965

IUPACethyl 4,5-dimethyl-2-[[2-(1H-1,2,4-triazol-5-ylsulfanyl)acetyl]amino]thiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)CSc2ncn[nH]2)sc(C)c1C
InChIInChI=1S/C13H16N4O3S2/c1-4-20-12(19)10-7(2)8(3)22-11(10)16-9(18)5-21-13-14-6-15-17-13/h6H,4-5H2,1-3H3,(H,16,18)(H,14,15,17)
InChIKeyPMKYBNPWGHOEGL-UHFFFAOYSA-N
MW340.43 g/mol
LogP2.39
Rot. Bonds6

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

ethyl 4,5-dimethyl-2-[[2-(1H-1,2,4-triazol-5-ylsulfanyl)acetyl]amino]thiophene-3-carboxylate (PubChem CID 2204965) has the molecular formula C13H16N4O3S2 and a molecular weight of 340.43 g/mol. Its IUPAC name is ethyl 4,5-dimethyl-2-[[2-(1H-1,2,4-triazol-5-ylsulfanyl)acetyl]amino]thiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 4,5-dimethyl-2-[[2-(1H-1,2,4-triazol-5-ylsulfanyl)acetyl]amino]thiophene-3-carboxylate
PubChem CID2204965
Molecular FormulaC13H16N4O3S2
Molecular Weight340.43 g/mol
Exact Mass340.07
IUPAC Nameethyl 4,5-dimethyl-2-[[2-(1H-1,2,4-triazol-5-ylsulfanyl)acetyl]amino]thiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)CSc2ncn[nH]2)sc(C)c1C
InChIInChI=1S/C13H16N4O3S2/c1-4-20-12(19)10-7(2)8(3)22-11(10)16-9(18)5-21-13-14-6-15-17-13/h6H,4-5H2,1-3H3,(H,16,18)(H,14,15,17)
InChIKeyPMKYBNPWGHOEGL-UHFFFAOYSA-N
XLogP2.39
TPSA96.97 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.43
LogP ≤ 52.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 4,5-dimethyl-2-[[2-(1H-1,2,4-triazol-5-ylsulfanyl)acetyl]amino]thiophene-3-carboxylate?
The IUPAC name of ethyl 4,5-dimethyl-2-[[2-(1H-1,2,4-triazol-5-ylsulfanyl)acetyl]amino]thiophene-3-carboxylate (CID 2204965) is ethyl 4,5-dimethyl-2-[[2-(1H-1,2,4-triazol-5-ylsulfanyl)acetyl]amino]thiophene-3-carboxylate.
What is the SMILES notation for ethyl 4,5-dimethyl-2-[[2-(1H-1,2,4-triazol-5-ylsulfanyl)acetyl]amino]thiophene-3-carboxylate?
The canonical SMILES for ethyl 4,5-dimethyl-2-[[2-(1H-1,2,4-triazol-5-ylsulfanyl)acetyl]amino]thiophene-3-carboxylate is CCOC(=O)c1c(NC(=O)CSc2ncn[nH]2)sc(C)c1C.
What is the InChIKey of ethyl 4,5-dimethyl-2-[[2-(1H-1,2,4-triazol-5-ylsulfanyl)acetyl]amino]thiophene-3-carboxylate?
The InChIKey is PMKYBNPWGHOEGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N4O3S2/c1-4-20-12(19)10-7(2)8(3)22-11(10)16-9(18)5-21-13-14-6-15-17-13/h6H,4-5H2,1-3H3,(H,16,18)(H,14,15,17).
What are the key properties of ethyl 4,5-dimethyl-2-[[2-(1H-1,2,4-triazol-5-ylsulfanyl)acetyl]amino]thiophene-3-carboxylate?
ethyl 4,5-dimethyl-2-[[2-(1H-1,2,4-triazol-5-ylsulfanyl)acetyl]amino]thiophene-3-carboxylate has a molecular weight of 340.43 g/mol, XLogP of 2.39, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4,5-dimethyl-2-[[2-(1H-1,2,4-triazol-5-ylsulfanyl)acetyl]amino]thiophene-3-carboxylate is sourced from PubChem (CID 2204965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).