butyl 2-(bicyclo[2.2.1]heptane-2-carbonylamino)-1-benzothiophene-3-carboxylate

C21H25NO3S — CID 5055359

IUPACbutyl 2-(bicyclo[2.2.1]heptane-2-carbonylamino)-1-benzothiophene-3-carboxylate
SMILESCCCCOC(=O)c1c(NC(=O)C2CC3CCC2C3)sc2ccccc12
InChIInChI=1S/C21H25NO3S/c1-2-3-10-25-21(24)18-15-6-4-5-7-17(15)26-20(18)22-19(23)16-12-13-8-9-14(16)11-13/h4-7,13-14,16H,2-3,8-12H2,1H3,(H,22,23)
InChIKeyCBFJUUQVLZKVTL-UHFFFAOYSA-N
MW371.50 g/mol
LogP5.23
Rot. Bonds6

About butyl 2-(bicyclo[2.2.1]heptane-2-carbonylamino)-1-benzothiophene-3-carboxylate

butyl 2-(bicyclo[2.2.1]heptane-2-carbonylamino)-1-benzothiophene-3-carboxylate (PubChem CID 5055359) has the molecular formula C21H25NO3S and a molecular weight of 371.50 g/mol. Its IUPAC name is butyl 2-(bicyclo[2.2.1]heptane-2-carbonylamino)-1-benzothiophene-3-carboxylate.

Molecular Properties

Compound Namebutyl 2-(bicyclo[2.2.1]heptane-2-carbonylamino)-1-benzothiophene-3-carboxylate
PubChem CID5055359
Molecular FormulaC21H25NO3S
Molecular Weight371.50 g/mol
Exact Mass371.16
IUPAC Namebutyl 2-(bicyclo[2.2.1]heptane-2-carbonylamino)-1-benzothiophene-3-carboxylate
SMILESCCCCOC(=O)c1c(NC(=O)C2CC3CCC2C3)sc2ccccc12
InChIInChI=1S/C21H25NO3S/c1-2-3-10-25-21(24)18-15-6-4-5-7-17(15)26-20(18)22-19(23)16-12-13-8-9-14(16)11-13/h4-7,13-14,16H,2-3,8-12H2,1H3,(H,22,23)
InChIKeyCBFJUUQVLZKVTL-UHFFFAOYSA-N
XLogP5.23
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500371.50
LogP ≤ 55.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of butyl 2-(bicyclo[2.2.1]heptane-2-carbonylamino)-1-benzothiophene-3-carboxylate?
The IUPAC name of butyl 2-(bicyclo[2.2.1]heptane-2-carbonylamino)-1-benzothiophene-3-carboxylate (CID 5055359) is butyl 2-(bicyclo[2.2.1]heptane-2-carbonylamino)-1-benzothiophene-3-carboxylate.
What is the SMILES notation for butyl 2-(bicyclo[2.2.1]heptane-2-carbonylamino)-1-benzothiophene-3-carboxylate?
The canonical SMILES for butyl 2-(bicyclo[2.2.1]heptane-2-carbonylamino)-1-benzothiophene-3-carboxylate is CCCCOC(=O)c1c(NC(=O)C2CC3CCC2C3)sc2ccccc12.
What is the InChIKey of butyl 2-(bicyclo[2.2.1]heptane-2-carbonylamino)-1-benzothiophene-3-carboxylate?
The InChIKey is CBFJUUQVLZKVTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25NO3S/c1-2-3-10-25-21(24)18-15-6-4-5-7-17(15)26-20(18)22-19(23)16-12-13-8-9-14(16)11-13/h4-7,13-14,16H,2-3,8-12H2,1H3,(H,22,23).
What are the key properties of butyl 2-(bicyclo[2.2.1]heptane-2-carbonylamino)-1-benzothiophene-3-carboxylate?
butyl 2-(bicyclo[2.2.1]heptane-2-carbonylamino)-1-benzothiophene-3-carboxylate has a molecular weight of 371.50 g/mol, XLogP of 5.23, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 2-(bicyclo[2.2.1]heptane-2-carbonylamino)-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 5055359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).