ethyl 3-methyl-5-(oxolan-2-ylmethylcarbamothioylamino)thiophene-2-carboxylate

C14H20N2O3S2 — CID 4578460

IUPACethyl 3-methyl-5-(oxolan-2-ylmethylcarbamothioylamino)thiophene-2-carboxylate
SMILESCCOC(=O)c1sc(NC(=S)NCC2CCCO2)cc1C
InChIInChI=1S/C14H20N2O3S2/c1-3-18-13(17)12-9(2)7-11(21-12)16-14(20)15-8-10-5-4-6-19-10/h7,10H,3-6,8H2,1-2H3,(H2,15,16,20)
InChIKeyTZXSKYISGMFESC-UHFFFAOYSA-N
MW328.46 g/mol
LogP2.70
Rot. Bonds5

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

ethyl 3-methyl-5-(oxolan-2-ylmethylcarbamothioylamino)thiophene-2-carboxylate (PubChem CID 4578460) has the molecular formula C14H20N2O3S2 and a molecular weight of 328.46 g/mol. Its IUPAC name is ethyl 3-methyl-5-(oxolan-2-ylmethylcarbamothioylamino)thiophene-2-carboxylate.

Molecular Properties

Compound Nameethyl 3-methyl-5-(oxolan-2-ylmethylcarbamothioylamino)thiophene-2-carboxylate
PubChem CID4578460
Molecular FormulaC14H20N2O3S2
Molecular Weight328.46 g/mol
Exact Mass328.09
IUPAC Nameethyl 3-methyl-5-(oxolan-2-ylmethylcarbamothioylamino)thiophene-2-carboxylate
SMILESCCOC(=O)c1sc(NC(=S)NCC2CCCO2)cc1C
InChIInChI=1S/C14H20N2O3S2/c1-3-18-13(17)12-9(2)7-11(21-12)16-14(20)15-8-10-5-4-6-19-10/h7,10H,3-6,8H2,1-2H3,(H2,15,16,20)
InChIKeyTZXSKYISGMFESC-UHFFFAOYSA-N
XLogP2.70
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.46
LogP ≤ 52.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze ethyl 3-methyl-5-(oxolan-2-ylmethylcarbamothioylamino)thiophene-2-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl 3-methyl-5-(oxolan-2-ylmethylcarbamothioylamino)thiophene-2-carboxylate?
The IUPAC name of ethyl 3-methyl-5-(oxolan-2-ylmethylcarbamothioylamino)thiophene-2-carboxylate (CID 4578460) is ethyl 3-methyl-5-(oxolan-2-ylmethylcarbamothioylamino)thiophene-2-carboxylate.
What is the SMILES notation for ethyl 3-methyl-5-(oxolan-2-ylmethylcarbamothioylamino)thiophene-2-carboxylate?
The canonical SMILES for ethyl 3-methyl-5-(oxolan-2-ylmethylcarbamothioylamino)thiophene-2-carboxylate is CCOC(=O)c1sc(NC(=S)NCC2CCCO2)cc1C.
What is the InChIKey of ethyl 3-methyl-5-(oxolan-2-ylmethylcarbamothioylamino)thiophene-2-carboxylate?
The InChIKey is TZXSKYISGMFESC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O3S2/c1-3-18-13(17)12-9(2)7-11(21-12)16-14(20)15-8-10-5-4-6-19-10/h7,10H,3-6,8H2,1-2H3,(H2,15,16,20).
What are the key properties of ethyl 3-methyl-5-(oxolan-2-ylmethylcarbamothioylamino)thiophene-2-carboxylate?
ethyl 3-methyl-5-(oxolan-2-ylmethylcarbamothioylamino)thiophene-2-carboxylate has a molecular weight of 328.46 g/mol, XLogP of 2.70, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-methyl-5-(oxolan-2-ylmethylcarbamothioylamino)thiophene-2-carboxylate is sourced from PubChem (CID 4578460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).