2-[(3-benzoyloxy-1-benzothiophen-2-yl)-ethoxycarbonylamino]acetic acid

C20H17NO6S — CID 70511784

IUPAC2-[(3-benzoyloxy-1-benzothiophen-2-yl)-ethoxycarbonylamino]acetic acid
SMILESCCOC(=O)N(CC(=O)O)c1sc2ccccc2c1OC(=O)c1ccccc1
InChIInChI=1S/C20H17NO6S/c1-2-26-20(25)21(12-16(22)23)18-17(14-10-6-7-11-15(14)28-18)27-19(24)13-8-4-3-5-9-13/h3-11H,2,12H2,1H3,(H,22,23)
InChIKeyMTMRSIOQTPMBJD-UHFFFAOYSA-N
MW399.42 g/mol
LogP4.17
Rot. Bonds6

About 2-[(3-benzoyloxy-1-benzothiophen-2-yl)-ethoxycarbonylamino]acetic acid

2-[(3-benzoyloxy-1-benzothiophen-2-yl)-ethoxycarbonylamino]acetic acid (PubChem CID 70511784) has the molecular formula C20H17NO6S and a molecular weight of 399.42 g/mol. Its IUPAC name is 2-[(3-benzoyloxy-1-benzothiophen-2-yl)-ethoxycarbonylamino]acetic acid.

Molecular Properties

Compound Name2-[(3-benzoyloxy-1-benzothiophen-2-yl)-ethoxycarbonylamino]acetic acid
PubChem CID70511784
Molecular FormulaC20H17NO6S
Molecular Weight399.42 g/mol
Exact Mass399.08
IUPAC Name2-[(3-benzoyloxy-1-benzothiophen-2-yl)-ethoxycarbonylamino]acetic acid
SMILESCCOC(=O)N(CC(=O)O)c1sc2ccccc2c1OC(=O)c1ccccc1
InChIInChI=1S/C20H17NO6S/c1-2-26-20(25)21(12-16(22)23)18-17(14-10-6-7-11-15(14)28-18)27-19(24)13-8-4-3-5-9-13/h3-11H,2,12H2,1H3,(H,22,23)
InChIKeyMTMRSIOQTPMBJD-UHFFFAOYSA-N
XLogP4.17
TPSA93.14 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.42
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[(3-benzoyloxy-1-benzothiophen-2-yl)-ethoxycarbonylamino]acetic acid?
The IUPAC name of 2-[(3-benzoyloxy-1-benzothiophen-2-yl)-ethoxycarbonylamino]acetic acid (CID 70511784) is 2-[(3-benzoyloxy-1-benzothiophen-2-yl)-ethoxycarbonylamino]acetic acid.
What is the SMILES notation for 2-[(3-benzoyloxy-1-benzothiophen-2-yl)-ethoxycarbonylamino]acetic acid?
The canonical SMILES for 2-[(3-benzoyloxy-1-benzothiophen-2-yl)-ethoxycarbonylamino]acetic acid is CCOC(=O)N(CC(=O)O)c1sc2ccccc2c1OC(=O)c1ccccc1.
What is the InChIKey of 2-[(3-benzoyloxy-1-benzothiophen-2-yl)-ethoxycarbonylamino]acetic acid?
The InChIKey is MTMRSIOQTPMBJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17NO6S/c1-2-26-20(25)21(12-16(22)23)18-17(14-10-6-7-11-15(14)28-18)27-19(24)13-8-4-3-5-9-13/h3-11H,2,12H2,1H3,(H,22,23).
What are the key properties of 2-[(3-benzoyloxy-1-benzothiophen-2-yl)-ethoxycarbonylamino]acetic acid?
2-[(3-benzoyloxy-1-benzothiophen-2-yl)-ethoxycarbonylamino]acetic acid has a molecular weight of 399.42 g/mol, XLogP of 4.17, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-benzoyloxy-1-benzothiophen-2-yl)-ethoxycarbonylamino]acetic acid is sourced from PubChem (CID 70511784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).