methyl 3-chloro-4-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]thiophene-2-carboxylate

C13H18ClNO4S — CID 59700598

IUPACmethyl 3-chloro-4-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]thiophene-2-carboxylate
SMILESCOC(=O)c1scc(CN(C)C(=O)OC(C)(C)C)c1Cl
InChIInChI=1S/C13H18ClNO4S/c1-13(2,3)19-12(17)15(4)6-8-7-20-10(9(8)14)11(16)18-5/h7H,6H2,1-5H3
InChIKeyOZNAACGJPIBCLS-UHFFFAOYSA-N
MW319.81 g/mol
LogP3.56
Rot. Bonds3

About methyl 3-chloro-4-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]thiophene-2-carboxylate

methyl 3-chloro-4-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]thiophene-2-carboxylate (PubChem CID 59700598) has the molecular formula C13H18ClNO4S and a molecular weight of 319.81 g/mol. Its IUPAC name is methyl 3-chloro-4-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]thiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-chloro-4-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]thiophene-2-carboxylate
PubChem CID59700598
Molecular FormulaC13H18ClNO4S
Molecular Weight319.81 g/mol
Exact Mass319.06
IUPAC Namemethyl 3-chloro-4-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]thiophene-2-carboxylate
SMILESCOC(=O)c1scc(CN(C)C(=O)OC(C)(C)C)c1Cl
InChIInChI=1S/C13H18ClNO4S/c1-13(2,3)19-12(17)15(4)6-8-7-20-10(9(8)14)11(16)18-5/h7H,6H2,1-5H3
InChIKeyOZNAACGJPIBCLS-UHFFFAOYSA-N
XLogP3.56
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.81
LogP ≤ 53.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 3-chloro-4-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]thiophene-2-carboxylate?
The IUPAC name of methyl 3-chloro-4-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]thiophene-2-carboxylate (CID 59700598) is methyl 3-chloro-4-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]thiophene-2-carboxylate.
What is the SMILES notation for methyl 3-chloro-4-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]thiophene-2-carboxylate?
The canonical SMILES for methyl 3-chloro-4-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]thiophene-2-carboxylate is COC(=O)c1scc(CN(C)C(=O)OC(C)(C)C)c1Cl.
What is the InChIKey of methyl 3-chloro-4-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]thiophene-2-carboxylate?
The InChIKey is OZNAACGJPIBCLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClNO4S/c1-13(2,3)19-12(17)15(4)6-8-7-20-10(9(8)14)11(16)18-5/h7H,6H2,1-5H3.
What are the key properties of methyl 3-chloro-4-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]thiophene-2-carboxylate?
methyl 3-chloro-4-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]thiophene-2-carboxylate has a molecular weight of 319.81 g/mol, XLogP of 3.56, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-chloro-4-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]thiophene-2-carboxylate is sourced from PubChem (CID 59700598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).