ethyl 3-[2-(1-benzothiophen-3-yl)ethylcarbamoyl]-5-nitrobenzoate

C20H18N2O5S — CID 112836984

IUPACethyl 3-[2-(1-benzothiophen-3-yl)ethylcarbamoyl]-5-nitrobenzoate
SMILESCCOC(=O)c1cc(C(=O)NCCc2csc3ccccc23)cc([N+](=O)[O-])c1
InChIInChI=1S/C20H18N2O5S/c1-2-27-20(24)15-9-14(10-16(11-15)22(25)26)19(23)21-8-7-13-12-28-18-6-4-3-5-17(13)18/h3-6,9-12H,2,7-8H2,1H3,(H,21,23)
InChIKeyOBHLSPCZOCUGDF-UHFFFAOYSA-N
MW398.44 g/mol
LogP3.96
Rot. Bonds7

About ethyl 3-[2-(1-benzothiophen-3-yl)ethylcarbamoyl]-5-nitrobenzoate

ethyl 3-[2-(1-benzothiophen-3-yl)ethylcarbamoyl]-5-nitrobenzoate (PubChem CID 112836984) has the molecular formula C20H18N2O5S and a molecular weight of 398.44 g/mol. Its IUPAC name is ethyl 3-[2-(1-benzothiophen-3-yl)ethylcarbamoyl]-5-nitrobenzoate.

Molecular Properties

Compound Nameethyl 3-[2-(1-benzothiophen-3-yl)ethylcarbamoyl]-5-nitrobenzoate
PubChem CID112836984
Molecular FormulaC20H18N2O5S
Molecular Weight398.44 g/mol
Exact Mass398.09
IUPAC Nameethyl 3-[2-(1-benzothiophen-3-yl)ethylcarbamoyl]-5-nitrobenzoate
SMILESCCOC(=O)c1cc(C(=O)NCCc2csc3ccccc23)cc([N+](=O)[O-])c1
InChIInChI=1S/C20H18N2O5S/c1-2-27-20(24)15-9-14(10-16(11-15)22(25)26)19(23)21-8-7-13-12-28-18-6-4-3-5-17(13)18/h3-6,9-12H,2,7-8H2,1H3,(H,21,23)
InChIKeyOBHLSPCZOCUGDF-UHFFFAOYSA-N
XLogP3.96
TPSA98.54 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.44
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[2-(1-benzothiophen-3-yl)ethylcarbamoyl]-5-nitrobenzoate?
The IUPAC name of ethyl 3-[2-(1-benzothiophen-3-yl)ethylcarbamoyl]-5-nitrobenzoate (CID 112836984) is ethyl 3-[2-(1-benzothiophen-3-yl)ethylcarbamoyl]-5-nitrobenzoate.
What is the SMILES notation for ethyl 3-[2-(1-benzothiophen-3-yl)ethylcarbamoyl]-5-nitrobenzoate?
The canonical SMILES for ethyl 3-[2-(1-benzothiophen-3-yl)ethylcarbamoyl]-5-nitrobenzoate is CCOC(=O)c1cc(C(=O)NCCc2csc3ccccc23)cc([N+](=O)[O-])c1.
What is the InChIKey of ethyl 3-[2-(1-benzothiophen-3-yl)ethylcarbamoyl]-5-nitrobenzoate?
The InChIKey is OBHLSPCZOCUGDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N2O5S/c1-2-27-20(24)15-9-14(10-16(11-15)22(25)26)19(23)21-8-7-13-12-28-18-6-4-3-5-17(13)18/h3-6,9-12H,2,7-8H2,1H3,(H,21,23).
What are the key properties of ethyl 3-[2-(1-benzothiophen-3-yl)ethylcarbamoyl]-5-nitrobenzoate?
ethyl 3-[2-(1-benzothiophen-3-yl)ethylcarbamoyl]-5-nitrobenzoate has a molecular weight of 398.44 g/mol, XLogP of 3.96, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[2-(1-benzothiophen-3-yl)ethylcarbamoyl]-5-nitrobenzoate is sourced from PubChem (CID 112836984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).