methyl 2-methyl-3-(4,5,6,7-tetrahydro-1-benzothiophen-4-ylamino)benzoate

C17H19NO2S — CID 62840217

IUPACmethyl 2-methyl-3-(4,5,6,7-tetrahydro-1-benzothiophen-4-ylamino)benzoate
SMILESCOC(=O)c1cccc(NC2CCCc3sccc32)c1C
InChIInChI=1S/C17H19NO2S/c1-11-12(17(19)20-2)5-3-6-14(11)18-15-7-4-8-16-13(15)9-10-21-16/h3,5-6,9-10,15,18H,4,7-8H2,1-2H3
InChIKeyZLULTXMWDIPSJW-UHFFFAOYSA-N
MW301.41 g/mol
LogP4.33
Rot. Bonds3

About methyl 2-methyl-3-(4,5,6,7-tetrahydro-1-benzothiophen-4-ylamino)benzoate

methyl 2-methyl-3-(4,5,6,7-tetrahydro-1-benzothiophen-4-ylamino)benzoate (PubChem CID 62840217) has the molecular formula C17H19NO2S and a molecular weight of 301.41 g/mol. Its IUPAC name is methyl 2-methyl-3-(4,5,6,7-tetrahydro-1-benzothiophen-4-ylamino)benzoate.

Molecular Properties

Compound Namemethyl 2-methyl-3-(4,5,6,7-tetrahydro-1-benzothiophen-4-ylamino)benzoate
PubChem CID62840217
Molecular FormulaC17H19NO2S
Molecular Weight301.41 g/mol
Exact Mass301.11
IUPAC Namemethyl 2-methyl-3-(4,5,6,7-tetrahydro-1-benzothiophen-4-ylamino)benzoate
SMILESCOC(=O)c1cccc(NC2CCCc3sccc32)c1C
InChIInChI=1S/C17H19NO2S/c1-11-12(17(19)20-2)5-3-6-14(11)18-15-7-4-8-16-13(15)9-10-21-16/h3,5-6,9-10,15,18H,4,7-8H2,1-2H3
InChIKeyZLULTXMWDIPSJW-UHFFFAOYSA-N
XLogP4.33
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.41
LogP ≤ 54.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 2-methyl-3-(4,5,6,7-tetrahydro-1-benzothiophen-4-ylamino)benzoate?
The IUPAC name of methyl 2-methyl-3-(4,5,6,7-tetrahydro-1-benzothiophen-4-ylamino)benzoate (CID 62840217) is methyl 2-methyl-3-(4,5,6,7-tetrahydro-1-benzothiophen-4-ylamino)benzoate.
What is the SMILES notation for methyl 2-methyl-3-(4,5,6,7-tetrahydro-1-benzothiophen-4-ylamino)benzoate?
The canonical SMILES for methyl 2-methyl-3-(4,5,6,7-tetrahydro-1-benzothiophen-4-ylamino)benzoate is COC(=O)c1cccc(NC2CCCc3sccc32)c1C.
What is the InChIKey of methyl 2-methyl-3-(4,5,6,7-tetrahydro-1-benzothiophen-4-ylamino)benzoate?
The InChIKey is ZLULTXMWDIPSJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19NO2S/c1-11-12(17(19)20-2)5-3-6-14(11)18-15-7-4-8-16-13(15)9-10-21-16/h3,5-6,9-10,15,18H,4,7-8H2,1-2H3.
What are the key properties of methyl 2-methyl-3-(4,5,6,7-tetrahydro-1-benzothiophen-4-ylamino)benzoate?
methyl 2-methyl-3-(4,5,6,7-tetrahydro-1-benzothiophen-4-ylamino)benzoate has a molecular weight of 301.41 g/mol, XLogP of 4.33, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-methyl-3-(4,5,6,7-tetrahydro-1-benzothiophen-4-ylamino)benzoate is sourced from PubChem (CID 62840217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).