methyl 3-(1-benzothiophene-2-carbonylamino)benzoate

C17H13NO3S — CID 30754380

IUPACmethyl 3-(1-benzothiophene-2-carbonylamino)benzoate
SMILESCOC(=O)c1cccc(NC(=O)c2cc3ccccc3s2)c1
InChIInChI=1S/C17H13NO3S/c1-21-17(20)12-6-4-7-13(9-12)18-16(19)15-10-11-5-2-3-8-14(11)22-15/h2-10H,1H3,(H,18,19)
InChIKeyXWGNZNFHZFWLLE-UHFFFAOYSA-N
MW311.36 g/mol
LogP3.94
Rot. Bonds3

About methyl 3-(1-benzothiophene-2-carbonylamino)benzoate

methyl 3-(1-benzothiophene-2-carbonylamino)benzoate (PubChem CID 30754380) has the molecular formula C17H13NO3S and a molecular weight of 311.36 g/mol. Its IUPAC name is methyl 3-(1-benzothiophene-2-carbonylamino)benzoate.

Molecular Properties

Compound Namemethyl 3-(1-benzothiophene-2-carbonylamino)benzoate
PubChem CID30754380
Molecular FormulaC17H13NO3S
Molecular Weight311.36 g/mol
Exact Mass311.06
IUPAC Namemethyl 3-(1-benzothiophene-2-carbonylamino)benzoate
SMILESCOC(=O)c1cccc(NC(=O)c2cc3ccccc3s2)c1
InChIInChI=1S/C17H13NO3S/c1-21-17(20)12-6-4-7-13(9-12)18-16(19)15-10-11-5-2-3-8-14(11)22-15/h2-10H,1H3,(H,18,19)
InChIKeyXWGNZNFHZFWLLE-UHFFFAOYSA-N
XLogP3.94
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.36
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 3-(1-benzothiophene-2-carbonylamino)benzoate?
The IUPAC name of methyl 3-(1-benzothiophene-2-carbonylamino)benzoate (CID 30754380) is methyl 3-(1-benzothiophene-2-carbonylamino)benzoate.
What is the SMILES notation for methyl 3-(1-benzothiophene-2-carbonylamino)benzoate?
The canonical SMILES for methyl 3-(1-benzothiophene-2-carbonylamino)benzoate is COC(=O)c1cccc(NC(=O)c2cc3ccccc3s2)c1.
What is the InChIKey of methyl 3-(1-benzothiophene-2-carbonylamino)benzoate?
The InChIKey is XWGNZNFHZFWLLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13NO3S/c1-21-17(20)12-6-4-7-13(9-12)18-16(19)15-10-11-5-2-3-8-14(11)22-15/h2-10H,1H3,(H,18,19).
What are the key properties of methyl 3-(1-benzothiophene-2-carbonylamino)benzoate?
methyl 3-(1-benzothiophene-2-carbonylamino)benzoate has a molecular weight of 311.36 g/mol, XLogP of 3.94, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(1-benzothiophene-2-carbonylamino)benzoate is sourced from PubChem (CID 30754380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).