methyl 5-chloro-4-[(2-methylpropan-2-yl)oxycarbonylamino]thiophene-3-carboxylate

C11H14ClNO4S — CID 162346378

IUPACmethyl 5-chloro-4-[(2-methylpropan-2-yl)oxycarbonylamino]thiophene-3-carboxylate
SMILESCOC(=O)c1csc(Cl)c1NC(=O)OC(C)(C)C
InChIInChI=1S/C11H14ClNO4S/c1-11(2,3)17-10(15)13-7-6(9(14)16-4)5-18-8(7)12/h5H,1-4H3,(H,13,15)
InChIKeyXIGHVFBMZPHZQR-UHFFFAOYSA-N
MW291.76 g/mol
LogP3.54
Rot. Bonds2

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

methyl 5-chloro-4-[(2-methylpropan-2-yl)oxycarbonylamino]thiophene-3-carboxylate (PubChem CID 162346378) has the molecular formula C11H14ClNO4S and a molecular weight of 291.76 g/mol. Its IUPAC name is methyl 5-chloro-4-[(2-methylpropan-2-yl)oxycarbonylamino]thiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-chloro-4-[(2-methylpropan-2-yl)oxycarbonylamino]thiophene-3-carboxylate
PubChem CID162346378
Molecular FormulaC11H14ClNO4S
Molecular Weight291.76 g/mol
Exact Mass291.03
IUPAC Namemethyl 5-chloro-4-[(2-methylpropan-2-yl)oxycarbonylamino]thiophene-3-carboxylate
SMILESCOC(=O)c1csc(Cl)c1NC(=O)OC(C)(C)C
InChIInChI=1S/C11H14ClNO4S/c1-11(2,3)17-10(15)13-7-6(9(14)16-4)5-18-8(7)12/h5H,1-4H3,(H,13,15)
InChIKeyXIGHVFBMZPHZQR-UHFFFAOYSA-N
XLogP3.54
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.76
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 5-(4-methoxypiperidin-1-yl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]thiophene-3-carboxylate
CID 175404910
methyl 3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate
CID 69368154
tert-butyl N-(2,4-dimethylthiophen-3-yl)carbamate;ethane
CID 155737680
methyl 5-(4-chlorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]furan-3-carboxylate
CID 168911909
methyl 2-chloro-6-[(2-methylpropan-2-yl)oxycarbonylamino]pyridine-4-carboxylate
CID 146241727
tert-butyl N-(5-chloro-1,3-benzothiazol-4-yl)carbamate
CID 65142628
3,5-dichloro-2-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate
CID 7022994
methyl 2-iodo-4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate
CID 121396611
methyl 4-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate
CID 65142670
4-[(2-methylpropan-2-yl)oxycarbonylamino]thiophene-2-carboxylic acid
CID 58718154
4-bromo-3-chloro-2-[(2-methylpropan-2-yl)oxycarbonylamino]benzoic acid
CID 167731486
methyl 2-bromo-4-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate
CID 146273918

Frequently Asked Questions

What is the IUPAC name of methyl 5-chloro-4-[(2-methylpropan-2-yl)oxycarbonylamino]thiophene-3-carboxylate?
The IUPAC name of methyl 5-chloro-4-[(2-methylpropan-2-yl)oxycarbonylamino]thiophene-3-carboxylate (CID 162346378) is methyl 5-chloro-4-[(2-methylpropan-2-yl)oxycarbonylamino]thiophene-3-carboxylate.
What is the SMILES notation for methyl 5-chloro-4-[(2-methylpropan-2-yl)oxycarbonylamino]thiophene-3-carboxylate?
The canonical SMILES for methyl 5-chloro-4-[(2-methylpropan-2-yl)oxycarbonylamino]thiophene-3-carboxylate is COC(=O)c1csc(Cl)c1NC(=O)OC(C)(C)C.
What is the InChIKey of methyl 5-chloro-4-[(2-methylpropan-2-yl)oxycarbonylamino]thiophene-3-carboxylate?
The InChIKey is XIGHVFBMZPHZQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14ClNO4S/c1-11(2,3)17-10(15)13-7-6(9(14)16-4)5-18-8(7)12/h5H,1-4H3,(H,13,15).
What are the key properties of methyl 5-chloro-4-[(2-methylpropan-2-yl)oxycarbonylamino]thiophene-3-carboxylate?
methyl 5-chloro-4-[(2-methylpropan-2-yl)oxycarbonylamino]thiophene-3-carboxylate has a molecular weight of 291.76 g/mol, XLogP of 3.54, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-chloro-4-[(2-methylpropan-2-yl)oxycarbonylamino]thiophene-3-carboxylate is sourced from PubChem (CID 162346378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).