methyl 2-[2,3-dihydro-1-benzothiophen-2-ylmethyl-(2-methoxy-2-oxoethyl)amino]acetate

C15H19NO4S — CID 79228338

IUPACmethyl 2-[2,3-dihydro-1-benzothiophen-2-ylmethyl-(2-methoxy-2-oxoethyl)amino]acetate
SMILESCOC(=O)CN(CC(=O)OC)CC1Cc2ccccc2S1
InChIInChI=1S/C15H19NO4S/c1-19-14(17)9-16(10-15(18)20-2)8-12-7-11-5-3-4-6-13(11)21-12/h3-6,12H,7-10H2,1-2H3
InChIKeyVCLAVHVMFGVMNO-UHFFFAOYSA-N
MW309.39 g/mol
LogP1.35
Rot. Bonds6

About methyl 2-[2,3-dihydro-1-benzothiophen-2-ylmethyl-(2-methoxy-2-oxoethyl)amino]acetate

methyl 2-[2,3-dihydro-1-benzothiophen-2-ylmethyl-(2-methoxy-2-oxoethyl)amino]acetate (PubChem CID 79228338) has the molecular formula C15H19NO4S and a molecular weight of 309.39 g/mol. Its IUPAC name is methyl 2-[2,3-dihydro-1-benzothiophen-2-ylmethyl-(2-methoxy-2-oxoethyl)amino]acetate.

Molecular Properties

Compound Namemethyl 2-[2,3-dihydro-1-benzothiophen-2-ylmethyl-(2-methoxy-2-oxoethyl)amino]acetate
PubChem CID79228338
Molecular FormulaC15H19NO4S
Molecular Weight309.39 g/mol
Exact Mass309.10
IUPAC Namemethyl 2-[2,3-dihydro-1-benzothiophen-2-ylmethyl-(2-methoxy-2-oxoethyl)amino]acetate
SMILESCOC(=O)CN(CC(=O)OC)CC1Cc2ccccc2S1
InChIInChI=1S/C15H19NO4S/c1-19-14(17)9-16(10-15(18)20-2)8-12-7-11-5-3-4-6-13(11)21-12/h3-6,12H,7-10H2,1-2H3
InChIKeyVCLAVHVMFGVMNO-UHFFFAOYSA-N
XLogP1.35
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.39
LogP ≤ 51.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[2,3-dihydro-1-benzothiophen-2-ylmethyl-(2-methoxy-2-oxoethyl)amino]acetate?
The IUPAC name of methyl 2-[2,3-dihydro-1-benzothiophen-2-ylmethyl-(2-methoxy-2-oxoethyl)amino]acetate (CID 79228338) is methyl 2-[2,3-dihydro-1-benzothiophen-2-ylmethyl-(2-methoxy-2-oxoethyl)amino]acetate.
What is the SMILES notation for methyl 2-[2,3-dihydro-1-benzothiophen-2-ylmethyl-(2-methoxy-2-oxoethyl)amino]acetate?
The canonical SMILES for methyl 2-[2,3-dihydro-1-benzothiophen-2-ylmethyl-(2-methoxy-2-oxoethyl)amino]acetate is COC(=O)CN(CC(=O)OC)CC1Cc2ccccc2S1.
What is the InChIKey of methyl 2-[2,3-dihydro-1-benzothiophen-2-ylmethyl-(2-methoxy-2-oxoethyl)amino]acetate?
The InChIKey is VCLAVHVMFGVMNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19NO4S/c1-19-14(17)9-16(10-15(18)20-2)8-12-7-11-5-3-4-6-13(11)21-12/h3-6,12H,7-10H2,1-2H3.
What are the key properties of methyl 2-[2,3-dihydro-1-benzothiophen-2-ylmethyl-(2-methoxy-2-oxoethyl)amino]acetate?
methyl 2-[2,3-dihydro-1-benzothiophen-2-ylmethyl-(2-methoxy-2-oxoethyl)amino]acetate has a molecular weight of 309.39 g/mol, XLogP of 1.35, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2,3-dihydro-1-benzothiophen-2-ylmethyl-(2-methoxy-2-oxoethyl)amino]acetate is sourced from PubChem (CID 79228338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).