methyl 4-[(2-methylpropan-2-yl)oxycarbonylamino]-1-benzothiophene-2-carboxylate

C15H17NO4S — CID 142499829

IUPACmethyl 4-[(2-methylpropan-2-yl)oxycarbonylamino]-1-benzothiophene-2-carboxylate
SMILESCOC(=O)c1cc2c(NC(=O)OC(C)(C)C)cccc2s1
InChIInChI=1S/C15H17NO4S/c1-15(2,3)20-14(18)16-10-6-5-7-11-9(10)8-12(21-11)13(17)19-4/h5-8H,1-4H3,(H,16,18)
InChIKeyJMCTUERYBDXVRT-UHFFFAOYSA-N
MW307.37 g/mol
LogP4.03
Rot. Bonds2

About methyl 4-[(2-methylpropan-2-yl)oxycarbonylamino]-1-benzothiophene-2-carboxylate

methyl 4-[(2-methylpropan-2-yl)oxycarbonylamino]-1-benzothiophene-2-carboxylate (PubChem CID 142499829) has the molecular formula C15H17NO4S and a molecular weight of 307.37 g/mol. Its IUPAC name is methyl 4-[(2-methylpropan-2-yl)oxycarbonylamino]-1-benzothiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 4-[(2-methylpropan-2-yl)oxycarbonylamino]-1-benzothiophene-2-carboxylate
PubChem CID142499829
Molecular FormulaC15H17NO4S
Molecular Weight307.37 g/mol
Exact Mass307.09
IUPAC Namemethyl 4-[(2-methylpropan-2-yl)oxycarbonylamino]-1-benzothiophene-2-carboxylate
SMILESCOC(=O)c1cc2c(NC(=O)OC(C)(C)C)cccc2s1
InChIInChI=1S/C15H17NO4S/c1-15(2,3)20-14(18)16-10-6-5-7-11-9(10)8-12(21-11)13(17)19-4/h5-8H,1-4H3,(H,16,18)
InChIKeyJMCTUERYBDXVRT-UHFFFAOYSA-N
XLogP4.03
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.37
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl 4-[(2-methylpropan-2-yl)oxycarbonylamino]-1-benzothiophene-2-carboxylate with MolForge

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Related Compounds

tert-butyl N-dibenzothiophen-4-ylcarbamate
CID 10946489
tert-butyl N-(1-benzothiophen-4-yl)carbamate
CID 18542532
tert-butyl N-(3-fluoro-2-methoxyphenyl)carbamate
CID 121232357
tert-butyl N-(6-methoxynaphthalen-1-yl)carbamate
CID 12843045
methyl 4-(3-methylphenyl)-1-benzothiophene-2-carboxylate
CID 66810885
methyl 5-[[3-[(2-methylpropan-2-yl)oxycarbonylamino]benzoyl]amino]-1-benzothiophene-2-carboxylate
CID 142617336
tert-butyl N-(1-benzothiophen-3-yl)carbamate
CID 13182768
tert-butyl N-[5-(methylsulfamoyl)naphthalen-1-yl]carbamate
CID 11739198
tert-butyl N-(2-methyl-1H-indol-4-yl)carbamate
CID 134485440
methyl 4-[2-(furan-2-yl)ethenyl]-1-benzothiophene-2-carboxylate
CID 57040065
tert-butyl N-(4-hydroxy-1-benzothiophene-2-carboximidoyl)carbamate
CID 137347474
methyl 4-[2-(1-benzothiophen-4-yl)ethenyl]-1-benzothiophene-2-carboxylate
CID 57282914

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(2-methylpropan-2-yl)oxycarbonylamino]-1-benzothiophene-2-carboxylate?
The IUPAC name of methyl 4-[(2-methylpropan-2-yl)oxycarbonylamino]-1-benzothiophene-2-carboxylate (CID 142499829) is methyl 4-[(2-methylpropan-2-yl)oxycarbonylamino]-1-benzothiophene-2-carboxylate.
What is the SMILES notation for methyl 4-[(2-methylpropan-2-yl)oxycarbonylamino]-1-benzothiophene-2-carboxylate?
The canonical SMILES for methyl 4-[(2-methylpropan-2-yl)oxycarbonylamino]-1-benzothiophene-2-carboxylate is COC(=O)c1cc2c(NC(=O)OC(C)(C)C)cccc2s1.
What is the InChIKey of methyl 4-[(2-methylpropan-2-yl)oxycarbonylamino]-1-benzothiophene-2-carboxylate?
The InChIKey is JMCTUERYBDXVRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17NO4S/c1-15(2,3)20-14(18)16-10-6-5-7-11-9(10)8-12(21-11)13(17)19-4/h5-8H,1-4H3,(H,16,18).
What are the key properties of methyl 4-[(2-methylpropan-2-yl)oxycarbonylamino]-1-benzothiophene-2-carboxylate?
methyl 4-[(2-methylpropan-2-yl)oxycarbonylamino]-1-benzothiophene-2-carboxylate has a molecular weight of 307.37 g/mol, XLogP of 4.03, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(2-methylpropan-2-yl)oxycarbonylamino]-1-benzothiophene-2-carboxylate is sourced from PubChem (CID 142499829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).