ethyl 4,5-dimethyl-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]thiophene-3-carboxylate

C15H23NO4S — CID 146205474

IUPACethyl 4,5-dimethyl-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]thiophene-3-carboxylate
SMILESCCOC(=O)c1c(CNC(=O)OC(C)(C)C)sc(C)c1C
InChIInChI=1S/C15H23NO4S/c1-7-19-13(17)12-9(2)10(3)21-11(12)8-16-14(18)20-15(4,5)6/h7-8H2,1-6H3,(H,16,18)
InChIKeySIIXSBGFJPPFPV-UHFFFAOYSA-N
MW313.42 g/mol
LogP3.57
Rot. Bonds4

About ethyl 4,5-dimethyl-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]thiophene-3-carboxylate

ethyl 4,5-dimethyl-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]thiophene-3-carboxylate (PubChem CID 146205474) has the molecular formula C15H23NO4S and a molecular weight of 313.42 g/mol. Its IUPAC name is ethyl 4,5-dimethyl-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]thiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 4,5-dimethyl-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]thiophene-3-carboxylate
PubChem CID146205474
Molecular FormulaC15H23NO4S
Molecular Weight313.42 g/mol
Exact Mass313.13
IUPAC Nameethyl 4,5-dimethyl-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]thiophene-3-carboxylate
SMILESCCOC(=O)c1c(CNC(=O)OC(C)(C)C)sc(C)c1C
InChIInChI=1S/C15H23NO4S/c1-7-19-13(17)12-9(2)10(3)21-11(12)8-16-14(18)20-15(4,5)6/h7-8H2,1-6H3,(H,16,18)
InChIKeySIIXSBGFJPPFPV-UHFFFAOYSA-N
XLogP3.57
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.42
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-5-naphthalen-1-yl-1-benzothiophene-3-carboxylate
CID 170076121
ethyl 5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-2H-triazole-4-carboxylate
CID 103121222
ethyl 2-[3-(2,2-dimethylpropanoylamino)propanoylamino]-4,5-dimethylthiophene-3-carboxylate
CID 24630656
tert-butyl N-[(4-methylthiadiazol-5-yl)methyl]carbamate
CID 130992862
ethyl 5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-1H-pyrrole-3-carboxylate
CID 140529321
ethyl 3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-1,2,4-oxadiazole-5-carboxylate
CID 50742305
ethyl 5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-1,2-oxazole-3-carboxylate
CID 10588096
tert-butyl 2-amino-4,5-dimethylthiophene-3-carboxylate
CID 10680818
ethyl 5-(1-fluorocyclopropyl)-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-1,3-thiazole-4-carboxylate
CID 142621130
3-[(3-ethoxycarbonyl-4,5-dimethylthiophen-2-yl)carbamoylamino]-2-hydroxy-2-methylpropanoic acid
CID 122087605
ethyl 4,5-dimethyl-2-[(3-methylphenyl)methylamino]thiophene-3-carboxylate
CID 110827408
ethyl 4,5-dimethyl-2-propan-2-ylthiophene-3-carboxylate
CID 71006183

Frequently Asked Questions

What is the IUPAC name of ethyl 4,5-dimethyl-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]thiophene-3-carboxylate?
The IUPAC name of ethyl 4,5-dimethyl-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]thiophene-3-carboxylate (CID 146205474) is ethyl 4,5-dimethyl-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]thiophene-3-carboxylate.
What is the SMILES notation for ethyl 4,5-dimethyl-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]thiophene-3-carboxylate?
The canonical SMILES for ethyl 4,5-dimethyl-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]thiophene-3-carboxylate is CCOC(=O)c1c(CNC(=O)OC(C)(C)C)sc(C)c1C.
What is the InChIKey of ethyl 4,5-dimethyl-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]thiophene-3-carboxylate?
The InChIKey is SIIXSBGFJPPFPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23NO4S/c1-7-19-13(17)12-9(2)10(3)21-11(12)8-16-14(18)20-15(4,5)6/h7-8H2,1-6H3,(H,16,18).
What are the key properties of ethyl 4,5-dimethyl-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]thiophene-3-carboxylate?
ethyl 4,5-dimethyl-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]thiophene-3-carboxylate has a molecular weight of 313.42 g/mol, XLogP of 3.57, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4,5-dimethyl-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]thiophene-3-carboxylate is sourced from PubChem (CID 146205474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).