ethyl 4-[5-[(2-methylpropan-2-yl)oxycarbonylamino]thiophen-3-yl]but-3-enoate

C15H21NO4S — CID 170797068

IUPACethyl 4-[5-[(2-methylpropan-2-yl)oxycarbonylamino]thiophen-3-yl]but-3-enoate
SMILESCCOC(=O)CC=Cc1csc(NC(=O)OC(C)(C)C)c1
InChIInChI=1S/C15H21NO4S/c1-5-19-13(17)8-6-7-11-9-12(21-10-11)16-14(18)20-15(2,3)4/h6-7,9-10H,5,8H2,1-4H3,(H,16,18)
InChIKeyKYTXOEDDCRBYAF-UHFFFAOYSA-N
MW311.40 g/mol
LogP4.06
Rot. Bonds5

About ethyl 4-[5-[(2-methylpropan-2-yl)oxycarbonylamino]thiophen-3-yl]but-3-enoate

ethyl 4-[5-[(2-methylpropan-2-yl)oxycarbonylamino]thiophen-3-yl]but-3-enoate (PubChem CID 170797068) has the molecular formula C15H21NO4S and a molecular weight of 311.40 g/mol. Its IUPAC name is ethyl 4-[5-[(2-methylpropan-2-yl)oxycarbonylamino]thiophen-3-yl]but-3-enoate.

Molecular Properties

Compound Nameethyl 4-[5-[(2-methylpropan-2-yl)oxycarbonylamino]thiophen-3-yl]but-3-enoate
PubChem CID170797068
Molecular FormulaC15H21NO4S
Molecular Weight311.40 g/mol
Exact Mass311.12
IUPAC Nameethyl 4-[5-[(2-methylpropan-2-yl)oxycarbonylamino]thiophen-3-yl]but-3-enoate
SMILESCCOC(=O)CC=Cc1csc(NC(=O)OC(C)(C)C)c1
InChIInChI=1S/C15H21NO4S/c1-5-19-13(17)8-6-7-11-9-12(21-10-11)16-14(18)20-15(2,3)4/h6-7,9-10H,5,8H2,1-4H3,(H,16,18)
InChIKeyKYTXOEDDCRBYAF-UHFFFAOYSA-N
XLogP4.06
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.40
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[5-[(2-methylpropan-2-yl)oxycarbonylamino]thiophen-3-yl]but-3-enoate?
The IUPAC name of ethyl 4-[5-[(2-methylpropan-2-yl)oxycarbonylamino]thiophen-3-yl]but-3-enoate (CID 170797068) is ethyl 4-[5-[(2-methylpropan-2-yl)oxycarbonylamino]thiophen-3-yl]but-3-enoate.
What is the SMILES notation for ethyl 4-[5-[(2-methylpropan-2-yl)oxycarbonylamino]thiophen-3-yl]but-3-enoate?
The canonical SMILES for ethyl 4-[5-[(2-methylpropan-2-yl)oxycarbonylamino]thiophen-3-yl]but-3-enoate is CCOC(=O)CC=Cc1csc(NC(=O)OC(C)(C)C)c1.
What is the InChIKey of ethyl 4-[5-[(2-methylpropan-2-yl)oxycarbonylamino]thiophen-3-yl]but-3-enoate?
The InChIKey is KYTXOEDDCRBYAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO4S/c1-5-19-13(17)8-6-7-11-9-12(21-10-11)16-14(18)20-15(2,3)4/h6-7,9-10H,5,8H2,1-4H3,(H,16,18).
What are the key properties of ethyl 4-[5-[(2-methylpropan-2-yl)oxycarbonylamino]thiophen-3-yl]but-3-enoate?
ethyl 4-[5-[(2-methylpropan-2-yl)oxycarbonylamino]thiophen-3-yl]but-3-enoate has a molecular weight of 311.40 g/mol, XLogP of 4.06, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[5-[(2-methylpropan-2-yl)oxycarbonylamino]thiophen-3-yl]but-3-enoate is sourced from PubChem (CID 170797068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).