ethyl 5-methyl-2-[1-(oxolan-2-yl)ethylcarbamothioylamino]-4-phenylthiophene-3-carboxylate

C21H26N2O3S2 — CID 2955766

IUPACethyl 5-methyl-2-[1-(oxolan-2-yl)ethylcarbamothioylamino]-4-phenylthiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=S)NC(C)C2CCCO2)sc(C)c1-c1ccccc1
InChIInChI=1S/C21H26N2O3S2/c1-4-25-20(24)18-17(15-9-6-5-7-10-15)14(3)28-19(18)23-21(27)22-13(2)16-11-8-12-26-16/h5-7,9-10,13,16H,4,8,11-12H2,1-3H3,(H2,22,23,27)
InChIKeyLBXLURHKWBPKOB-UHFFFAOYSA-N
MW418.58 g/mol
LogP4.75
Rot. Bonds6

About ethyl 5-methyl-2-[1-(oxolan-2-yl)ethylcarbamothioylamino]-4-phenylthiophene-3-carboxylate

ethyl 5-methyl-2-[1-(oxolan-2-yl)ethylcarbamothioylamino]-4-phenylthiophene-3-carboxylate (PubChem CID 2955766) has the molecular formula C21H26N2O3S2 and a molecular weight of 418.58 g/mol. Its IUPAC name is ethyl 5-methyl-2-[1-(oxolan-2-yl)ethylcarbamothioylamino]-4-phenylthiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-methyl-2-[1-(oxolan-2-yl)ethylcarbamothioylamino]-4-phenylthiophene-3-carboxylate
PubChem CID2955766
Molecular FormulaC21H26N2O3S2
Molecular Weight418.58 g/mol
Exact Mass418.14
IUPAC Nameethyl 5-methyl-2-[1-(oxolan-2-yl)ethylcarbamothioylamino]-4-phenylthiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=S)NC(C)C2CCCO2)sc(C)c1-c1ccccc1
InChIInChI=1S/C21H26N2O3S2/c1-4-25-20(24)18-17(15-9-6-5-7-10-15)14(3)28-19(18)23-21(27)22-13(2)16-11-8-12-26-16/h5-7,9-10,13,16H,4,8,11-12H2,1-3H3,(H2,22,23,27)
InChIKeyLBXLURHKWBPKOB-UHFFFAOYSA-N
XLogP4.75
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.58
LogP ≤ 54.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze ethyl 5-methyl-2-[1-(oxolan-2-yl)ethylcarbamothioylamino]-4-phenylthiophene-3-carboxylate with MolForge

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

Launch Full Analysis

Related Compounds

ethyl 5-benzyl-2-[[(1R)-1-[(2R)-oxolan-2-yl]ethyl]carbamothioylamino]thiophene-3-carboxylate
CID 2204968
ethyl 2-(cycloheptylcarbamothioylamino)-5-methyl-4-phenylthiophene-3-carboxylate
CID 19650495
ethyl 5-methyl-2-(3-methylbutylcarbamothioylamino)-4-phenylthiophene-3-carboxylate
CID 19652216
methyl 5-methyl-2-(pentan-2-ylcarbamothioylamino)-4-phenylthiophene-3-carboxylate
CID 19652368
ethyl 2-[(1-benzylpiperidin-4-yl)carbamothioylamino]-5-methyl-4-phenylthiophene-3-carboxylate
CID 2954269
ethyl 5-methyl-4-phenyl-2-(piperidine-1-carbothioylamino)thiophene-3-carboxylate
CID 19653704
ethyl 5-methyl-2-[(4-methylbenzoyl)amino]-4-phenylthiophene-3-carboxylate
CID 2281503
methyl 2-(heptan-2-ylcarbamothioylamino)-5-methyl-4-phenylthiophene-3-carboxylate
CID 19650994
ethyl 5-methyl-2-[(5-methyl-1,2-oxazol-3-yl)carbamothioylamino]-4-phenylthiophene-3-carboxylate
CID 19687000
methyl 5-(diethylcarbamoyl)-4-methyl-2-[1-(oxolan-2-yl)ethylcarbamothioylamino]thiophene-3-carboxylate
CID 2954101
methyl 5-(diethylcarbamoyl)-4-methyl-2-[[(1R)-1-[(2S)-oxolan-2-yl]ethyl]carbamothioylamino]thiophene-3-carboxylate
CID 2204568
ethyl 2-(heptylcarbamothioylamino)-5-methyl-4-phenylthiophene-3-carboxylate
CID 19650907

Frequently Asked Questions

What is the IUPAC name of ethyl 5-methyl-2-[1-(oxolan-2-yl)ethylcarbamothioylamino]-4-phenylthiophene-3-carboxylate?
The IUPAC name of ethyl 5-methyl-2-[1-(oxolan-2-yl)ethylcarbamothioylamino]-4-phenylthiophene-3-carboxylate (CID 2955766) is ethyl 5-methyl-2-[1-(oxolan-2-yl)ethylcarbamothioylamino]-4-phenylthiophene-3-carboxylate.
What is the SMILES notation for ethyl 5-methyl-2-[1-(oxolan-2-yl)ethylcarbamothioylamino]-4-phenylthiophene-3-carboxylate?
The canonical SMILES for ethyl 5-methyl-2-[1-(oxolan-2-yl)ethylcarbamothioylamino]-4-phenylthiophene-3-carboxylate is CCOC(=O)c1c(NC(=S)NC(C)C2CCCO2)sc(C)c1-c1ccccc1.
What is the InChIKey of ethyl 5-methyl-2-[1-(oxolan-2-yl)ethylcarbamothioylamino]-4-phenylthiophene-3-carboxylate?
The InChIKey is LBXLURHKWBPKOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2O3S2/c1-4-25-20(24)18-17(15-9-6-5-7-10-15)14(3)28-19(18)23-21(27)22-13(2)16-11-8-12-26-16/h5-7,9-10,13,16H,4,8,11-12H2,1-3H3,(H2,22,23,27).
What are the key properties of ethyl 5-methyl-2-[1-(oxolan-2-yl)ethylcarbamothioylamino]-4-phenylthiophene-3-carboxylate?
ethyl 5-methyl-2-[1-(oxolan-2-yl)ethylcarbamothioylamino]-4-phenylthiophene-3-carboxylate has a molecular weight of 418.58 g/mol, XLogP of 4.75, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-methyl-2-[1-(oxolan-2-yl)ethylcarbamothioylamino]-4-phenylthiophene-3-carboxylate is sourced from PubChem (CID 2955766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).