methyl 2-[(2-chloro-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)amino]-2-methylpropanoate

C13H18ClNO2S — CID 82690228

IUPACmethyl 2-[(2-chloro-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)amino]-2-methylpropanoate
SMILESCOC(=O)C(C)(C)NC1CCCc2sc(Cl)cc21
InChIInChI=1S/C13H18ClNO2S/c1-13(2,12(16)17-3)15-9-5-4-6-10-8(9)7-11(14)18-10/h7,9,15H,4-6H2,1-3H3
InChIKeyMCNDCXXHZIJFEA-UHFFFAOYSA-N
MW287.81 g/mol
LogP3.32
Rot. Bonds3

About methyl 2-[(2-chloro-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)amino]-2-methylpropanoate

methyl 2-[(2-chloro-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)amino]-2-methylpropanoate (PubChem CID 82690228) has the molecular formula C13H18ClNO2S and a molecular weight of 287.81 g/mol. Its IUPAC name is methyl 2-[(2-chloro-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)amino]-2-methylpropanoate.

Molecular Properties

Compound Namemethyl 2-[(2-chloro-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)amino]-2-methylpropanoate
PubChem CID82690228
Molecular FormulaC13H18ClNO2S
Molecular Weight287.81 g/mol
Exact Mass287.07
IUPAC Namemethyl 2-[(2-chloro-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)amino]-2-methylpropanoate
SMILESCOC(=O)C(C)(C)NC1CCCc2sc(Cl)cc21
InChIInChI=1S/C13H18ClNO2S/c1-13(2,12(16)17-3)15-9-5-4-6-10-8(9)7-11(14)18-10/h7,9,15H,4-6H2,1-3H3
InChIKeyMCNDCXXHZIJFEA-UHFFFAOYSA-N
XLogP3.32
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.81
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(2-chloro-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)amino]-2-methylpropanoate?
The IUPAC name of methyl 2-[(2-chloro-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)amino]-2-methylpropanoate (CID 82690228) is methyl 2-[(2-chloro-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)amino]-2-methylpropanoate.
What is the SMILES notation for methyl 2-[(2-chloro-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)amino]-2-methylpropanoate?
The canonical SMILES for methyl 2-[(2-chloro-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)amino]-2-methylpropanoate is COC(=O)C(C)(C)NC1CCCc2sc(Cl)cc21.
What is the InChIKey of methyl 2-[(2-chloro-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)amino]-2-methylpropanoate?
The InChIKey is MCNDCXXHZIJFEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClNO2S/c1-13(2,12(16)17-3)15-9-5-4-6-10-8(9)7-11(14)18-10/h7,9,15H,4-6H2,1-3H3.
What are the key properties of methyl 2-[(2-chloro-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)amino]-2-methylpropanoate?
methyl 2-[(2-chloro-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)amino]-2-methylpropanoate has a molecular weight of 287.81 g/mol, XLogP of 3.32, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(2-chloro-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)amino]-2-methylpropanoate is sourced from PubChem (CID 82690228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).