methyl 4-ethyl-5-methyl-2-[(4-methylpyrazole-1-carbothioyl)amino]thiophene-3-carboxylate

C14H17N3O2S2 — CID 2212575

IUPACmethyl 4-ethyl-5-methyl-2-[(4-methylpyrazole-1-carbothioyl)amino]thiophene-3-carboxylate
SMILESCCc1c(C)sc(NC(=S)n2cc(C)cn2)c1C(=O)OC
InChIInChI=1S/C14H17N3O2S2/c1-5-10-9(3)21-12(11(10)13(18)19-4)16-14(20)17-7-8(2)6-15-17/h6-7H,5H2,1-4H3,(H,16,20)
InChIKeyAIFIUDZXKBGNJB-UHFFFAOYSA-N
MW323.44 g/mol
LogP3.16
Rot. Bonds3

About methyl 4-ethyl-5-methyl-2-[(4-methylpyrazole-1-carbothioyl)amino]thiophene-3-carboxylate

methyl 4-ethyl-5-methyl-2-[(4-methylpyrazole-1-carbothioyl)amino]thiophene-3-carboxylate (PubChem CID 2212575) has the molecular formula C14H17N3O2S2 and a molecular weight of 323.44 g/mol. Its IUPAC name is methyl 4-ethyl-5-methyl-2-[(4-methylpyrazole-1-carbothioyl)amino]thiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 4-ethyl-5-methyl-2-[(4-methylpyrazole-1-carbothioyl)amino]thiophene-3-carboxylate
PubChem CID2212575
Molecular FormulaC14H17N3O2S2
Molecular Weight323.44 g/mol
Exact Mass323.08
IUPAC Namemethyl 4-ethyl-5-methyl-2-[(4-methylpyrazole-1-carbothioyl)amino]thiophene-3-carboxylate
SMILESCCc1c(C)sc(NC(=S)n2cc(C)cn2)c1C(=O)OC
InChIInChI=1S/C14H17N3O2S2/c1-5-10-9(3)21-12(11(10)13(18)19-4)16-14(20)17-7-8(2)6-15-17/h6-7H,5H2,1-4H3,(H,16,20)
InChIKeyAIFIUDZXKBGNJB-UHFFFAOYSA-N
XLogP3.16
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.44
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 4-ethyl-5-methyl-2-[(4-methylpyrazole-1-carbothioyl)amino]thiophene-3-carboxylate?
The IUPAC name of methyl 4-ethyl-5-methyl-2-[(4-methylpyrazole-1-carbothioyl)amino]thiophene-3-carboxylate (CID 2212575) is methyl 4-ethyl-5-methyl-2-[(4-methylpyrazole-1-carbothioyl)amino]thiophene-3-carboxylate.
What is the SMILES notation for methyl 4-ethyl-5-methyl-2-[(4-methylpyrazole-1-carbothioyl)amino]thiophene-3-carboxylate?
The canonical SMILES for methyl 4-ethyl-5-methyl-2-[(4-methylpyrazole-1-carbothioyl)amino]thiophene-3-carboxylate is CCc1c(C)sc(NC(=S)n2cc(C)cn2)c1C(=O)OC.
What is the InChIKey of methyl 4-ethyl-5-methyl-2-[(4-methylpyrazole-1-carbothioyl)amino]thiophene-3-carboxylate?
The InChIKey is AIFIUDZXKBGNJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O2S2/c1-5-10-9(3)21-12(11(10)13(18)19-4)16-14(20)17-7-8(2)6-15-17/h6-7H,5H2,1-4H3,(H,16,20).
What are the key properties of methyl 4-ethyl-5-methyl-2-[(4-methylpyrazole-1-carbothioyl)amino]thiophene-3-carboxylate?
methyl 4-ethyl-5-methyl-2-[(4-methylpyrazole-1-carbothioyl)amino]thiophene-3-carboxylate has a molecular weight of 323.44 g/mol, XLogP of 3.16, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-ethyl-5-methyl-2-[(4-methylpyrazole-1-carbothioyl)amino]thiophene-3-carboxylate is sourced from PubChem (CID 2212575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).