diethyl 3-methyl-5-[[(2R)-oxolan-2-yl]methylcarbamothioylamino]thiophene-2,4-dicarboxylate

C17H24N2O5S2 — CID 27522355

IUPACdiethyl 3-methyl-5-[[(2R)-oxolan-2-yl]methylcarbamothioylamino]thiophene-2,4-dicarboxylate
SMILESCCOC(=O)c1sc(NC(=S)NC[C@H]2CCCO2)c(C(=O)OCC)c1C
InChIInChI=1S/C17H24N2O5S2/c1-4-22-15(20)12-10(3)13(16(21)23-5-2)26-14(12)19-17(25)18-9-11-7-6-8-24-11/h11H,4-9H2,1-3H3,(H2,18,19,25)/t11-/m1/s1
InChIKeyCYATVUPKCRWZMH-LLVKDONJSA-N
MW400.52 g/mol
LogP2.88
Rot. Bonds7

About diethyl 3-methyl-5-[[(2R)-oxolan-2-yl]methylcarbamothioylamino]thiophene-2,4-dicarboxylate

diethyl 3-methyl-5-[[(2R)-oxolan-2-yl]methylcarbamothioylamino]thiophene-2,4-dicarboxylate (PubChem CID 27522355) has the molecular formula C17H24N2O5S2 and a molecular weight of 400.52 g/mol. Its IUPAC name is diethyl 3-methyl-5-[[(2R)-oxolan-2-yl]methylcarbamothioylamino]thiophene-2,4-dicarboxylate.

Molecular Properties

Compound Namediethyl 3-methyl-5-[[(2R)-oxolan-2-yl]methylcarbamothioylamino]thiophene-2,4-dicarboxylate
PubChem CID27522355
Molecular FormulaC17H24N2O5S2
Molecular Weight400.52 g/mol
Exact Mass400.11
IUPAC Namediethyl 3-methyl-5-[[(2R)-oxolan-2-yl]methylcarbamothioylamino]thiophene-2,4-dicarboxylate
SMILESCCOC(=O)c1sc(NC(=S)NC[C@H]2CCCO2)c(C(=O)OCC)c1C
InChIInChI=1S/C17H24N2O5S2/c1-4-22-15(20)12-10(3)13(16(21)23-5-2)26-14(12)19-17(25)18-9-11-7-6-8-24-11/h11H,4-9H2,1-3H3,(H2,18,19,25)/t11-/m1/s1
InChIKeyCYATVUPKCRWZMH-LLVKDONJSA-N
XLogP2.88
TPSA85.89 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.52
LogP ≤ 52.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

ethyl (6R)-6-methyl-2-[[(2S)-oxolan-2-yl]methylcarbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 8729529
diethyl 5-(carbamothioylamino)-3-methylthiophene-2,4-dicarboxylate
CID 2771018
ethyl 5-carbamoyl-4-methyl-2-(oxolane-2-carbonylamino)thiophene-3-carboxylate
CID 2932484
ethyl 4-carbamoyl-3-methyl-5-[[(2R)-oxolane-2-carbonyl]amino]thiophene-2-carboxylate
CID 1221817
ethyl 5-carbamoyl-4-methyl-2-[[(2R)-oxolane-2-carbonyl]amino]thiophene-3-carboxylate
CID 897989
diethyl 5-(benzylcarbamothioylamino)-3-methylthiophene-2,4-dicarboxylate
CID 19649307
diethyl 5-[3-(dimethylamino)propylcarbamothioylamino]-3-methylthiophene-2,4-dicarboxylate
CID 19652035
diethyl 3-methyl-5-(2,4,4-trimethylpentan-2-ylcarbamothioylamino)thiophene-2,4-dicarboxylate
CID 19652292
ethyl 4-ethyl-5-methyl-2-[[2-(oxolan-2-ylmethylamino)acetyl]amino]thiophene-3-carboxylate;hydrochloride
CID 119677212
diethyl 5-(cyclohexylcarbamoylamino)-3-methylthiophene-2,4-dicarboxylate
CID 28693670
ethyl 5-carbamoyl-2-[[2-[[5-ethyl-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4-methylthiophene-3-carboxylate
CID 19716200
methyl 5-(diethylcarbamoyl)-4-methyl-2-[[(1R)-1-[(2S)-oxolan-2-yl]ethyl]carbamothioylamino]thiophene-3-carboxylate
CID 2204568

Frequently Asked Questions

What is the IUPAC name of diethyl 3-methyl-5-[[(2R)-oxolan-2-yl]methylcarbamothioylamino]thiophene-2,4-dicarboxylate?
The IUPAC name of diethyl 3-methyl-5-[[(2R)-oxolan-2-yl]methylcarbamothioylamino]thiophene-2,4-dicarboxylate (CID 27522355) is diethyl 3-methyl-5-[[(2R)-oxolan-2-yl]methylcarbamothioylamino]thiophene-2,4-dicarboxylate.
What is the SMILES notation for diethyl 3-methyl-5-[[(2R)-oxolan-2-yl]methylcarbamothioylamino]thiophene-2,4-dicarboxylate?
The canonical SMILES for diethyl 3-methyl-5-[[(2R)-oxolan-2-yl]methylcarbamothioylamino]thiophene-2,4-dicarboxylate is CCOC(=O)c1sc(NC(=S)NC[C@H]2CCCO2)c(C(=O)OCC)c1C.
What is the InChIKey of diethyl 3-methyl-5-[[(2R)-oxolan-2-yl]methylcarbamothioylamino]thiophene-2,4-dicarboxylate?
The InChIKey is CYATVUPKCRWZMH-LLVKDONJSA-N. The full InChI is InChI=1S/C17H24N2O5S2/c1-4-22-15(20)12-10(3)13(16(21)23-5-2)26-14(12)19-17(25)18-9-11-7-6-8-24-11/h11H,4-9H2,1-3H3,(H2,18,19,25)/t11-/m1/s1.
What are the key properties of diethyl 3-methyl-5-[[(2R)-oxolan-2-yl]methylcarbamothioylamino]thiophene-2,4-dicarboxylate?
diethyl 3-methyl-5-[[(2R)-oxolan-2-yl]methylcarbamothioylamino]thiophene-2,4-dicarboxylate has a molecular weight of 400.52 g/mol, XLogP of 2.88, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 3-methyl-5-[[(2R)-oxolan-2-yl]methylcarbamothioylamino]thiophene-2,4-dicarboxylate is sourced from PubChem (CID 27522355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).