2-[(4-fluoro-2,3-dihydro-1H-inden-1-yl)carbamothioylamino]ethyl 1-benzothiophene-5-carboxylate

C21H19FN2O2S2 — CID 25098511

IUPAC2-[(4-fluoro-2,3-dihydro-1H-inden-1-yl)carbamothioylamino]ethyl 1-benzothiophene-5-carboxylate
SMILESO=C(OCCNC(=S)NC1CCc2c(F)cccc21)c1ccc2sccc2c1
InChIInChI=1S/C21H19FN2O2S2/c22-17-3-1-2-16-15(17)5-6-18(16)24-21(27)23-9-10-26-20(25)14-4-7-19-13(12-14)8-11-28-19/h1-4,7-8,11-12,18H,5-6,9-10H2,(H2,23,24,27)
InChIKeyNXCZTKDTHKDYQM-UHFFFAOYSA-N
MW414.53 g/mol
LogP4.35
Rot. Bonds5

About 2-[(4-fluoro-2,3-dihydro-1H-inden-1-yl)carbamothioylamino]ethyl 1-benzothiophene-5-carboxylate

2-[(4-fluoro-2,3-dihydro-1H-inden-1-yl)carbamothioylamino]ethyl 1-benzothiophene-5-carboxylate (PubChem CID 25098511) has the molecular formula C21H19FN2O2S2 and a molecular weight of 414.53 g/mol. Its IUPAC name is 2-[(4-fluoro-2,3-dihydro-1H-inden-1-yl)carbamothioylamino]ethyl 1-benzothiophene-5-carboxylate.

Molecular Properties

Compound Name2-[(4-fluoro-2,3-dihydro-1H-inden-1-yl)carbamothioylamino]ethyl 1-benzothiophene-5-carboxylate
PubChem CID25098511
Molecular FormulaC21H19FN2O2S2
Molecular Weight414.53 g/mol
Exact Mass414.09
IUPAC Name2-[(4-fluoro-2,3-dihydro-1H-inden-1-yl)carbamothioylamino]ethyl 1-benzothiophene-5-carboxylate
SMILESO=C(OCCNC(=S)NC1CCc2c(F)cccc21)c1ccc2sccc2c1
InChIInChI=1S/C21H19FN2O2S2/c22-17-3-1-2-16-15(17)5-6-18(16)24-21(27)23-9-10-26-20(25)14-4-7-19-13(12-14)8-11-28-19/h1-4,7-8,11-12,18H,5-6,9-10H2,(H2,23,24,27)
InChIKeyNXCZTKDTHKDYQM-UHFFFAOYSA-N
XLogP4.35
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.53
LogP ≤ 54.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-fluoro-2,3-dihydro-1H-inden-1-yl)carbamothioylamino]ethyl 1-benzothiophene-5-carboxylate?
The IUPAC name of 2-[(4-fluoro-2,3-dihydro-1H-inden-1-yl)carbamothioylamino]ethyl 1-benzothiophene-5-carboxylate (CID 25098511) is 2-[(4-fluoro-2,3-dihydro-1H-inden-1-yl)carbamothioylamino]ethyl 1-benzothiophene-5-carboxylate.
What is the SMILES notation for 2-[(4-fluoro-2,3-dihydro-1H-inden-1-yl)carbamothioylamino]ethyl 1-benzothiophene-5-carboxylate?
The canonical SMILES for 2-[(4-fluoro-2,3-dihydro-1H-inden-1-yl)carbamothioylamino]ethyl 1-benzothiophene-5-carboxylate is O=C(OCCNC(=S)NC1CCc2c(F)cccc21)c1ccc2sccc2c1.
What is the InChIKey of 2-[(4-fluoro-2,3-dihydro-1H-inden-1-yl)carbamothioylamino]ethyl 1-benzothiophene-5-carboxylate?
The InChIKey is NXCZTKDTHKDYQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19FN2O2S2/c22-17-3-1-2-16-15(17)5-6-18(16)24-21(27)23-9-10-26-20(25)14-4-7-19-13(12-14)8-11-28-19/h1-4,7-8,11-12,18H,5-6,9-10H2,(H2,23,24,27).
What are the key properties of 2-[(4-fluoro-2,3-dihydro-1H-inden-1-yl)carbamothioylamino]ethyl 1-benzothiophene-5-carboxylate?
2-[(4-fluoro-2,3-dihydro-1H-inden-1-yl)carbamothioylamino]ethyl 1-benzothiophene-5-carboxylate has a molecular weight of 414.53 g/mol, XLogP of 4.35, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-fluoro-2,3-dihydro-1H-inden-1-yl)carbamothioylamino]ethyl 1-benzothiophene-5-carboxylate is sourced from PubChem (CID 25098511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).