methyl 5-ethyl-2-(pyridin-3-ylcarbamothioylamino)thiophene-3-carboxylate

C14H15N3O2S2 — CID 19655555

IUPACmethyl 5-ethyl-2-(pyridin-3-ylcarbamothioylamino)thiophene-3-carboxylate
SMILESCCc1cc(C(=O)OC)c(NC(=S)Nc2cccnc2)s1
InChIInChI=1S/C14H15N3O2S2/c1-3-10-7-11(13(18)19-2)12(21-10)17-14(20)16-9-5-4-6-15-8-9/h4-8H,3H2,1-2H3,(H2,16,17,20)
InChIKeyKYKHBANIZXRYRO-UHFFFAOYSA-N
MW321.43 g/mol
LogP3.30
Rot. Bonds4

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

methyl 5-ethyl-2-(pyridin-3-ylcarbamothioylamino)thiophene-3-carboxylate (PubChem CID 19655555) has the molecular formula C14H15N3O2S2 and a molecular weight of 321.43 g/mol. Its IUPAC name is methyl 5-ethyl-2-(pyridin-3-ylcarbamothioylamino)thiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-ethyl-2-(pyridin-3-ylcarbamothioylamino)thiophene-3-carboxylate
PubChem CID19655555
Molecular FormulaC14H15N3O2S2
Molecular Weight321.43 g/mol
Exact Mass321.06
IUPAC Namemethyl 5-ethyl-2-(pyridin-3-ylcarbamothioylamino)thiophene-3-carboxylate
SMILESCCc1cc(C(=O)OC)c(NC(=S)Nc2cccnc2)s1
InChIInChI=1S/C14H15N3O2S2/c1-3-10-7-11(13(18)19-2)12(21-10)17-14(20)16-9-5-4-6-15-8-9/h4-8H,3H2,1-2H3,(H2,16,17,20)
InChIKeyKYKHBANIZXRYRO-UHFFFAOYSA-N
XLogP3.30
TPSA63.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.43
LogP ≤ 53.30
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 5-ethyl-2-(pyridin-3-ylcarbamothioylamino)thiophene-3-carboxylate?
The IUPAC name of methyl 5-ethyl-2-(pyridin-3-ylcarbamothioylamino)thiophene-3-carboxylate (CID 19655555) is methyl 5-ethyl-2-(pyridin-3-ylcarbamothioylamino)thiophene-3-carboxylate.
What is the SMILES notation for methyl 5-ethyl-2-(pyridin-3-ylcarbamothioylamino)thiophene-3-carboxylate?
The canonical SMILES for methyl 5-ethyl-2-(pyridin-3-ylcarbamothioylamino)thiophene-3-carboxylate is CCc1cc(C(=O)OC)c(NC(=S)Nc2cccnc2)s1.
What is the InChIKey of methyl 5-ethyl-2-(pyridin-3-ylcarbamothioylamino)thiophene-3-carboxylate?
The InChIKey is KYKHBANIZXRYRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N3O2S2/c1-3-10-7-11(13(18)19-2)12(21-10)17-14(20)16-9-5-4-6-15-8-9/h4-8H,3H2,1-2H3,(H2,16,17,20).
What are the key properties of methyl 5-ethyl-2-(pyridin-3-ylcarbamothioylamino)thiophene-3-carboxylate?
methyl 5-ethyl-2-(pyridin-3-ylcarbamothioylamino)thiophene-3-carboxylate has a molecular weight of 321.43 g/mol, XLogP of 3.30, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-ethyl-2-(pyridin-3-ylcarbamothioylamino)thiophene-3-carboxylate is sourced from PubChem (CID 19655555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).