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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Related Compounds

tert-butyl N-[4-(4-aminobut-1-enyl)thiophen-2-yl]carbamate
CID 170487837
tert-butyl N-[4-(4-oxobut-1-enyl)thiophen-2-yl]carbamate
CID 170482783
ethyl 2,3-dihydroxy-3-[5-[(2-methylpropan-2-yl)oxycarbonylamino]thiophen-3-yl]propanoate
CID 171867065
ethyl 4-(5-cyanothiophen-3-yl)but-3-enoate
CID 170795599
ethyl 4-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]but-3-enoate
CID 170797134
tert-butyl 4-(4-ethoxy-4-oxobut-1-enyl)benzoate
CID 170797047
ethyl 2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]thiophen-3-yl]acetate
CID 25113890
ethyl 2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]indigol-1-yl]acetate
CID 142682531
ethyl 4-(4-ethylphenyl)but-3-enoate
CID 170795670
ethyl 4-(4-hydroxy-3,5-dimethylphenyl)but-3-enoate
CID 170796048
ethyl 4-(4-acetamidophenyl)but-3-enoate
CID 170796600
ethyl 4-(2-amino-5-tert-butylphenyl)but-3-enoate
CID 170796762

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).