methyl 3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]thiophene-2-carboxylate

C13H20N2O4S — CID 15440454

IUPACmethyl 3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]thiophene-2-carboxylate
SMILESCOC(=O)c1sccc1NCCNC(=O)OC(C)(C)C
InChIInChI=1S/C13H20N2O4S/c1-13(2,3)19-12(17)15-7-6-14-9-5-8-20-10(9)11(16)18-4/h5,8,14H,6-7H2,1-4H3,(H,15,17)
InChIKeyGXALGUBPBGHLGI-UHFFFAOYSA-N
MW300.38 g/mol
LogP2.47
Rot. Bonds5

About methyl 3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]thiophene-2-carboxylate

methyl 3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]thiophene-2-carboxylate (PubChem CID 15440454) has the molecular formula C13H20N2O4S and a molecular weight of 300.38 g/mol. Its IUPAC name is methyl 3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]thiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]thiophene-2-carboxylate
PubChem CID15440454
Molecular FormulaC13H20N2O4S
Molecular Weight300.38 g/mol
Exact Mass300.11
IUPAC Namemethyl 3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]thiophene-2-carboxylate
SMILESCOC(=O)c1sccc1NCCNC(=O)OC(C)(C)C
InChIInChI=1S/C13H20N2O4S/c1-13(2,3)19-12(17)15-7-6-14-9-5-8-20-10(9)11(16)18-4/h5,8,14H,6-7H2,1-4H3,(H,15,17)
InChIKeyGXALGUBPBGHLGI-UHFFFAOYSA-N
XLogP2.47
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.38
LogP ≤ 52.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl 3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]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

Related Compounds

CID 32170
CID 32170
CID 2820262
CID 2820262
CID 6604377
CID 6604377
CID 896453
CID 896453
CID 2808356
CID 2808356
CID 16193786
CID 16193786
CID 16193936
CID 16193936
CID 2808367
CID 2808367
CID 2809627
CID 2809627
CID 16189699
CID 16189699
CID 2805185
CID 2805185
CID 18925408
CID 18925408

Frequently Asked Questions

What is the IUPAC name of methyl 3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]thiophene-2-carboxylate?
The IUPAC name of methyl 3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]thiophene-2-carboxylate (CID 15440454) is methyl 3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]thiophene-2-carboxylate.
What is the SMILES notation for methyl 3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]thiophene-2-carboxylate?
The canonical SMILES for methyl 3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]thiophene-2-carboxylate is COC(=O)c1sccc1NCCNC(=O)OC(C)(C)C.
What is the InChIKey of methyl 3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]thiophene-2-carboxylate?
The InChIKey is GXALGUBPBGHLGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O4S/c1-13(2,3)19-12(17)15-7-6-14-9-5-8-20-10(9)11(16)18-4/h5,8,14H,6-7H2,1-4H3,(H,15,17).
What are the key properties of methyl 3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]thiophene-2-carboxylate?
methyl 3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]thiophene-2-carboxylate has a molecular weight of 300.38 g/mol, XLogP of 2.47, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]thiophene-2-carboxylate is sourced from PubChem (CID 15440454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).