methyl 4-ethyl-5-methyl-2-(pyridin-2-ylmethylcarbamothioylamino)thiophene-3-carboxylate

C16H19N3O2S2 — CID 970016

IUPACmethyl 4-ethyl-5-methyl-2-(pyridin-2-ylmethylcarbamothioylamino)thiophene-3-carboxylate
SMILESCCc1c(C)sc(NC(=S)NCc2ccccn2)c1C(=O)OC
InChIInChI=1S/C16H19N3O2S2/c1-4-12-10(2)23-14(13(12)15(20)21-3)19-16(22)18-9-11-7-5-6-8-17-11/h5-8H,4,9H2,1-3H3,(H2,18,19,22)
InChIKeyZZDOENFKIOJDJR-UHFFFAOYSA-N
MW349.48 g/mol
LogP3.29
Rot. Bonds5

About methyl 4-ethyl-5-methyl-2-(pyridin-2-ylmethylcarbamothioylamino)thiophene-3-carboxylate

methyl 4-ethyl-5-methyl-2-(pyridin-2-ylmethylcarbamothioylamino)thiophene-3-carboxylate (PubChem CID 970016) has the molecular formula C16H19N3O2S2 and a molecular weight of 349.48 g/mol. Its IUPAC name is methyl 4-ethyl-5-methyl-2-(pyridin-2-ylmethylcarbamothioylamino)thiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 4-ethyl-5-methyl-2-(pyridin-2-ylmethylcarbamothioylamino)thiophene-3-carboxylate
PubChem CID970016
Molecular FormulaC16H19N3O2S2
Molecular Weight349.48 g/mol
Exact Mass349.09
IUPAC Namemethyl 4-ethyl-5-methyl-2-(pyridin-2-ylmethylcarbamothioylamino)thiophene-3-carboxylate
SMILESCCc1c(C)sc(NC(=S)NCc2ccccn2)c1C(=O)OC
InChIInChI=1S/C16H19N3O2S2/c1-4-12-10(2)23-14(13(12)15(20)21-3)19-16(22)18-9-11-7-5-6-8-17-11/h5-8H,4,9H2,1-3H3,(H2,18,19,22)
InChIKeyZZDOENFKIOJDJR-UHFFFAOYSA-N
XLogP3.29
TPSA63.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.48
LogP ≤ 53.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-(pyridin-2-ylmethylcarbamothioylamino)thiophene-3-carboxylate?
The IUPAC name of methyl 4-ethyl-5-methyl-2-(pyridin-2-ylmethylcarbamothioylamino)thiophene-3-carboxylate (CID 970016) is methyl 4-ethyl-5-methyl-2-(pyridin-2-ylmethylcarbamothioylamino)thiophene-3-carboxylate.
What is the SMILES notation for methyl 4-ethyl-5-methyl-2-(pyridin-2-ylmethylcarbamothioylamino)thiophene-3-carboxylate?
The canonical SMILES for methyl 4-ethyl-5-methyl-2-(pyridin-2-ylmethylcarbamothioylamino)thiophene-3-carboxylate is CCc1c(C)sc(NC(=S)NCc2ccccn2)c1C(=O)OC.
What is the InChIKey of methyl 4-ethyl-5-methyl-2-(pyridin-2-ylmethylcarbamothioylamino)thiophene-3-carboxylate?
The InChIKey is ZZDOENFKIOJDJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3O2S2/c1-4-12-10(2)23-14(13(12)15(20)21-3)19-16(22)18-9-11-7-5-6-8-17-11/h5-8H,4,9H2,1-3H3,(H2,18,19,22).
What are the key properties of methyl 4-ethyl-5-methyl-2-(pyridin-2-ylmethylcarbamothioylamino)thiophene-3-carboxylate?
methyl 4-ethyl-5-methyl-2-(pyridin-2-ylmethylcarbamothioylamino)thiophene-3-carboxylate has a molecular weight of 349.48 g/mol, XLogP of 3.29, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-ethyl-5-methyl-2-(pyridin-2-ylmethylcarbamothioylamino)thiophene-3-carboxylate is sourced from PubChem (CID 970016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).