methyl 5-ethyl-2-(1-pyridin-4-ylethylcarbamothioylamino)thiophene-3-carboxylate

C16H19N3O2S2 — CID 2956608

IUPACmethyl 5-ethyl-2-(1-pyridin-4-ylethylcarbamothioylamino)thiophene-3-carboxylate
SMILESCCc1cc(C(=O)OC)c(NC(=S)NC(C)c2ccncc2)s1
InChIInChI=1S/C16H19N3O2S2/c1-4-12-9-13(15(20)21-3)14(23-12)19-16(22)18-10(2)11-5-7-17-8-6-11/h5-10H,4H2,1-3H3,(H2,18,19,22)
InChIKeyPRYUGLHQLKPFRM-UHFFFAOYSA-N
MW349.48 g/mol
LogP3.54
Rot. Bonds5

About methyl 5-ethyl-2-(1-pyridin-4-ylethylcarbamothioylamino)thiophene-3-carboxylate

methyl 5-ethyl-2-(1-pyridin-4-ylethylcarbamothioylamino)thiophene-3-carboxylate (PubChem CID 2956608) has the molecular formula C16H19N3O2S2 and a molecular weight of 349.48 g/mol. Its IUPAC name is methyl 5-ethyl-2-(1-pyridin-4-ylethylcarbamothioylamino)thiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-ethyl-2-(1-pyridin-4-ylethylcarbamothioylamino)thiophene-3-carboxylate
PubChem CID2956608
Molecular FormulaC16H19N3O2S2
Molecular Weight349.48 g/mol
Exact Mass349.09
IUPAC Namemethyl 5-ethyl-2-(1-pyridin-4-ylethylcarbamothioylamino)thiophene-3-carboxylate
SMILESCCc1cc(C(=O)OC)c(NC(=S)NC(C)c2ccncc2)s1
InChIInChI=1S/C16H19N3O2S2/c1-4-12-9-13(15(20)21-3)14(23-12)19-16(22)18-10(2)11-5-7-17-8-6-11/h5-10H,4H2,1-3H3,(H2,18,19,22)
InChIKeyPRYUGLHQLKPFRM-UHFFFAOYSA-N
XLogP3.54
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 ≤ 53.54
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-(1-pyridin-4-ylethylcarbamothioylamino)thiophene-3-carboxylate?
The IUPAC name of methyl 5-ethyl-2-(1-pyridin-4-ylethylcarbamothioylamino)thiophene-3-carboxylate (CID 2956608) is methyl 5-ethyl-2-(1-pyridin-4-ylethylcarbamothioylamino)thiophene-3-carboxylate.
What is the SMILES notation for methyl 5-ethyl-2-(1-pyridin-4-ylethylcarbamothioylamino)thiophene-3-carboxylate?
The canonical SMILES for methyl 5-ethyl-2-(1-pyridin-4-ylethylcarbamothioylamino)thiophene-3-carboxylate is CCc1cc(C(=O)OC)c(NC(=S)NC(C)c2ccncc2)s1.
What is the InChIKey of methyl 5-ethyl-2-(1-pyridin-4-ylethylcarbamothioylamino)thiophene-3-carboxylate?
The InChIKey is PRYUGLHQLKPFRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3O2S2/c1-4-12-9-13(15(20)21-3)14(23-12)19-16(22)18-10(2)11-5-7-17-8-6-11/h5-10H,4H2,1-3H3,(H2,18,19,22).
What are the key properties of methyl 5-ethyl-2-(1-pyridin-4-ylethylcarbamothioylamino)thiophene-3-carboxylate?
methyl 5-ethyl-2-(1-pyridin-4-ylethylcarbamothioylamino)thiophene-3-carboxylate has a molecular weight of 349.48 g/mol, XLogP of 3.54, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-ethyl-2-(1-pyridin-4-ylethylcarbamothioylamino)thiophene-3-carboxylate is sourced from PubChem (CID 2956608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).