ethyl 4,5-dimethyl-2-(pyridin-3-ylcarbamothioylamino)thiophene-3-carboxylate

C15H17N3O2S2 — CID 2450646

IUPACethyl 4,5-dimethyl-2-(pyridin-3-ylcarbamothioylamino)thiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=S)Nc2cccnc2)sc(C)c1C
InChIInChI=1S/C15H17N3O2S2/c1-4-20-14(19)12-9(2)10(3)22-13(12)18-15(21)17-11-6-5-7-16-8-11/h5-8H,4H2,1-3H3,(H2,17,18,21)
InChIKeyIIQKLWXELAPULV-UHFFFAOYSA-N
MW335.45 g/mol
LogP3.75
Rot. Bonds4

About ethyl 4,5-dimethyl-2-(pyridin-3-ylcarbamothioylamino)thiophene-3-carboxylate

ethyl 4,5-dimethyl-2-(pyridin-3-ylcarbamothioylamino)thiophene-3-carboxylate (PubChem CID 2450646) has the molecular formula C15H17N3O2S2 and a molecular weight of 335.45 g/mol. Its IUPAC name is ethyl 4,5-dimethyl-2-(pyridin-3-ylcarbamothioylamino)thiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 4,5-dimethyl-2-(pyridin-3-ylcarbamothioylamino)thiophene-3-carboxylate
PubChem CID2450646
Molecular FormulaC15H17N3O2S2
Molecular Weight335.45 g/mol
Exact Mass335.08
IUPAC Nameethyl 4,5-dimethyl-2-(pyridin-3-ylcarbamothioylamino)thiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=S)Nc2cccnc2)sc(C)c1C
InChIInChI=1S/C15H17N3O2S2/c1-4-20-14(19)12-9(2)10(3)22-13(12)18-15(21)17-11-6-5-7-16-8-11/h5-8H,4H2,1-3H3,(H2,17,18,21)
InChIKeyIIQKLWXELAPULV-UHFFFAOYSA-N
XLogP3.75
TPSA63.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.45
LogP ≤ 53.75
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 ethyl 4,5-dimethyl-2-(pyridin-3-ylcarbamothioylamino)thiophene-3-carboxylate?
The IUPAC name of ethyl 4,5-dimethyl-2-(pyridin-3-ylcarbamothioylamino)thiophene-3-carboxylate (CID 2450646) is ethyl 4,5-dimethyl-2-(pyridin-3-ylcarbamothioylamino)thiophene-3-carboxylate.
What is the SMILES notation for ethyl 4,5-dimethyl-2-(pyridin-3-ylcarbamothioylamino)thiophene-3-carboxylate?
The canonical SMILES for ethyl 4,5-dimethyl-2-(pyridin-3-ylcarbamothioylamino)thiophene-3-carboxylate is CCOC(=O)c1c(NC(=S)Nc2cccnc2)sc(C)c1C.
What is the InChIKey of ethyl 4,5-dimethyl-2-(pyridin-3-ylcarbamothioylamino)thiophene-3-carboxylate?
The InChIKey is IIQKLWXELAPULV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N3O2S2/c1-4-20-14(19)12-9(2)10(3)22-13(12)18-15(21)17-11-6-5-7-16-8-11/h5-8H,4H2,1-3H3,(H2,17,18,21).
What are the key properties of ethyl 4,5-dimethyl-2-(pyridin-3-ylcarbamothioylamino)thiophene-3-carboxylate?
ethyl 4,5-dimethyl-2-(pyridin-3-ylcarbamothioylamino)thiophene-3-carboxylate has a molecular weight of 335.45 g/mol, XLogP of 3.75, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4,5-dimethyl-2-(pyridin-3-ylcarbamothioylamino)thiophene-3-carboxylate is sourced from PubChem (CID 2450646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).