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

C17H22N4O3S2 — CID 2211372

IUPACmethyl 5-(diethylcarbamoyl)-4-methyl-2-[(4-methylpyrazole-1-carbothioyl)amino]thiophene-3-carboxylate
SMILESCCN(CC)C(=O)c1sc(NC(=S)n2cc(C)cn2)c(C(=O)OC)c1C
InChIInChI=1S/C17H22N4O3S2/c1-6-20(7-2)15(22)13-11(4)12(16(23)24-5)14(26-13)19-17(25)21-9-10(3)8-18-21/h8-9H,6-7H2,1-5H3,(H,19,25)
InChIKeyFYFXDIFSDBCLDS-UHFFFAOYSA-N
MW394.52 g/mol
LogP3.08
Rot. Bonds5

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

methyl 5-(diethylcarbamoyl)-4-methyl-2-[(4-methylpyrazole-1-carbothioyl)amino]thiophene-3-carboxylate (PubChem CID 2211372) has the molecular formula C17H22N4O3S2 and a molecular weight of 394.52 g/mol. Its IUPAC name is methyl 5-(diethylcarbamoyl)-4-methyl-2-[(4-methylpyrazole-1-carbothioyl)amino]thiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-(diethylcarbamoyl)-4-methyl-2-[(4-methylpyrazole-1-carbothioyl)amino]thiophene-3-carboxylate
PubChem CID2211372
Molecular FormulaC17H22N4O3S2
Molecular Weight394.52 g/mol
Exact Mass394.11
IUPAC Namemethyl 5-(diethylcarbamoyl)-4-methyl-2-[(4-methylpyrazole-1-carbothioyl)amino]thiophene-3-carboxylate
SMILESCCN(CC)C(=O)c1sc(NC(=S)n2cc(C)cn2)c(C(=O)OC)c1C
InChIInChI=1S/C17H22N4O3S2/c1-6-20(7-2)15(22)13-11(4)12(16(23)24-5)14(26-13)19-17(25)21-9-10(3)8-18-21/h8-9H,6-7H2,1-5H3,(H,19,25)
InChIKeyFYFXDIFSDBCLDS-UHFFFAOYSA-N
XLogP3.08
TPSA76.46 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.52
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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 5-(diethylcarbamoyl)-4-methyl-2-[(4-methylpyrazole-1-carbothioyl)amino]thiophene-3-carboxylate?
The IUPAC name of methyl 5-(diethylcarbamoyl)-4-methyl-2-[(4-methylpyrazole-1-carbothioyl)amino]thiophene-3-carboxylate (CID 2211372) is methyl 5-(diethylcarbamoyl)-4-methyl-2-[(4-methylpyrazole-1-carbothioyl)amino]thiophene-3-carboxylate.
What is the SMILES notation for methyl 5-(diethylcarbamoyl)-4-methyl-2-[(4-methylpyrazole-1-carbothioyl)amino]thiophene-3-carboxylate?
The canonical SMILES for methyl 5-(diethylcarbamoyl)-4-methyl-2-[(4-methylpyrazole-1-carbothioyl)amino]thiophene-3-carboxylate is CCN(CC)C(=O)c1sc(NC(=S)n2cc(C)cn2)c(C(=O)OC)c1C.
What is the InChIKey of methyl 5-(diethylcarbamoyl)-4-methyl-2-[(4-methylpyrazole-1-carbothioyl)amino]thiophene-3-carboxylate?
The InChIKey is FYFXDIFSDBCLDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N4O3S2/c1-6-20(7-2)15(22)13-11(4)12(16(23)24-5)14(26-13)19-17(25)21-9-10(3)8-18-21/h8-9H,6-7H2,1-5H3,(H,19,25).
What are the key properties of methyl 5-(diethylcarbamoyl)-4-methyl-2-[(4-methylpyrazole-1-carbothioyl)amino]thiophene-3-carboxylate?
methyl 5-(diethylcarbamoyl)-4-methyl-2-[(4-methylpyrazole-1-carbothioyl)amino]thiophene-3-carboxylate has a molecular weight of 394.52 g/mol, XLogP of 3.08, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-(diethylcarbamoyl)-4-methyl-2-[(4-methylpyrazole-1-carbothioyl)amino]thiophene-3-carboxylate is sourced from PubChem (CID 2211372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).