methyl 5-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]thiophene-2-carboxylate

C13H17NO5S — CID 158312026

IUPACmethyl 5-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]thiophene-2-carboxylate
SMILESCOC(=O)c1ccc(C(=O)CNC(=O)OC(C)(C)C)s1
InChIInChI=1S/C13H17NO5S/c1-13(2,3)19-12(17)14-7-8(15)9-5-6-10(20-9)11(16)18-4/h5-6H,7H2,1-4H3,(H,14,17)
InChIKeyQKOABHSFFQFIRK-UHFFFAOYSA-N
MW299.35 g/mol
LogP2.24
Rot. Bonds4

About methyl 5-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]thiophene-2-carboxylate

methyl 5-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]thiophene-2-carboxylate (PubChem CID 158312026) has the molecular formula C13H17NO5S and a molecular weight of 299.35 g/mol. Its IUPAC name is methyl 5-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]thiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]thiophene-2-carboxylate
PubChem CID158312026
Molecular FormulaC13H17NO5S
Molecular Weight299.35 g/mol
Exact Mass299.08
IUPAC Namemethyl 5-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]thiophene-2-carboxylate
SMILESCOC(=O)c1ccc(C(=O)CNC(=O)OC(C)(C)C)s1
InChIInChI=1S/C13H17NO5S/c1-13(2,3)19-12(17)14-7-8(15)9-5-6-10(20-9)11(16)18-4/h5-6H,7H2,1-4H3,(H,14,17)
InChIKeyQKOABHSFFQFIRK-UHFFFAOYSA-N
XLogP2.24
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.35
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 5-[1,2-dihydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]thiophene-2-carboxylate
CID 170831971
tert-butyl N-[2-(1-benzothiophen-2-yl)-2-oxoethyl]carbamate
CID 21064726
tert-butyl N-[2-(3-methyl-1,2-thiazol-5-yl)-2-oxoethyl]carbamate
CID 165464788
methyl 6-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]pyridine-3-carboxylate
CID 21064712
tert-butyl N-[[5-(2-bromoacetyl)thiophen-2-yl]methyl]carbamate
CID 168951135
methyl 5-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]thiophene-2-carboxylate
CID 164941114
tert-butyl N-[2-(3,4-dimethoxyphenyl)-2-oxoethyl]carbamate
CID 16740549
methyl 5-[S-methyl-N-[(2-methylpropan-2-yl)oxycarbonyl]sulfonimidoyl]thiophene-2-carboxylate
CID 168792444
5-[3-[(2-methylpropan-2-yl)oxycarbonylamino]prop-1-ynyl]thiophene-2-carboxylic acid
CID 22247010
tert-butyl N-(2-oxo-2-pyrimidin-5-ylethyl)carbamate
CID 138987299
tert-butyl N-[2-oxo-2-(1,2-thiazol-4-yl)ethyl]carbamate
CID 165467941
hydrazine;5-methoxycarbonylthiophene-2-carboxylic acid
CID 159424463

Frequently Asked Questions

What is the IUPAC name of methyl 5-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]thiophene-2-carboxylate?
The IUPAC name of methyl 5-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]thiophene-2-carboxylate (CID 158312026) is methyl 5-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]thiophene-2-carboxylate.
What is the SMILES notation for methyl 5-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]thiophene-2-carboxylate?
The canonical SMILES for methyl 5-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]thiophene-2-carboxylate is COC(=O)c1ccc(C(=O)CNC(=O)OC(C)(C)C)s1.
What is the InChIKey of methyl 5-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]thiophene-2-carboxylate?
The InChIKey is QKOABHSFFQFIRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO5S/c1-13(2,3)19-12(17)14-7-8(15)9-5-6-10(20-9)11(16)18-4/h5-6H,7H2,1-4H3,(H,14,17).
What are the key properties of methyl 5-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]thiophene-2-carboxylate?
methyl 5-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]thiophene-2-carboxylate has a molecular weight of 299.35 g/mol, XLogP of 2.24, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]thiophene-2-carboxylate is sourced from PubChem (CID 158312026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).