N-(5-amino-5-sulfanylidenepentyl)-6-fluoro-1-benzothiophene-2-carboxamide

C14H15FN2OS2 — CID 81104862

IUPACN-(5-amino-5-sulfanylidenepentyl)-6-fluoro-1-benzothiophene-2-carboxamide
SMILESNC(=S)CCCCNC(=O)c1cc2ccc(F)cc2s1
InChIInChI=1S/C14H15FN2OS2/c15-10-5-4-9-7-12(20-11(9)8-10)14(18)17-6-2-1-3-13(16)19/h4-5,7-8H,1-3,6H2,(H2,16,19)(H,17,18)
InChIKeySDLVBFYPPBUVKL-UHFFFAOYSA-N
MW310.42 g/mol
LogP3.23
Rot. Bonds6

About N-(5-amino-5-sulfanylidenepentyl)-6-fluoro-1-benzothiophene-2-carboxamide

N-(5-amino-5-sulfanylidenepentyl)-6-fluoro-1-benzothiophene-2-carboxamide (PubChem CID 81104862) has the molecular formula C14H15FN2OS2 and a molecular weight of 310.42 g/mol. Its IUPAC name is N-(5-amino-5-sulfanylidenepentyl)-6-fluoro-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound NameN-(5-amino-5-sulfanylidenepentyl)-6-fluoro-1-benzothiophene-2-carboxamide
PubChem CID81104862
Molecular FormulaC14H15FN2OS2
Molecular Weight310.42 g/mol
Exact Mass310.06
IUPAC NameN-(5-amino-5-sulfanylidenepentyl)-6-fluoro-1-benzothiophene-2-carboxamide
SMILESNC(=S)CCCCNC(=O)c1cc2ccc(F)cc2s1
InChIInChI=1S/C14H15FN2OS2/c15-10-5-4-9-7-12(20-11(9)8-10)14(18)17-6-2-1-3-13(16)19/h4-5,7-8H,1-3,6H2,(H2,16,19)(H,17,18)
InChIKeySDLVBFYPPBUVKL-UHFFFAOYSA-N
XLogP3.23
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.42
LogP ≤ 53.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-(2-amino-2-sulfanylideneethyl)-6-fluoro-1-benzothiophene-2-carboxamide
CID 81104448
6-fluoro-N-(3-iodopropyl)-1-benzothiophene-2-carboxamide
CID 114503955
N-(4-azidobutyl)-6-fluoro-1-benzothiophene-2-carboxamide
CID 114182201
N-(3-amino-3-sulfanylidenepropyl)-1-benzothiophene-2-carboxamide
CID 62668366
6-fluoro-N-[2-(propan-2-ylamino)ethyl]-1-benzothiophene-2-carboxamide
CID 81105182
N-(5-bromo-4-methylpentyl)-6-fluoro-1-benzothiophene-2-carboxamide
CID 106157587
N-(2-azidoethyl)-6-fluoro-1-benzothiophene-2-carboxamide
CID 81104542
6-fluoro-N-[2-(2-hydroxyethoxy)ethyl]-1-benzothiophene-2-carboxamide
CID 78913758
5-fluoro-N-(6-hydroxyhexyl)-1-benzothiophene-2-carboxamide
CID 103919162
6-fluoro-N-(2-methylpropyl)-1-benzothiophene-2-carboxamide
CID 29205600
6-fluoro-N-[2-(4-sulfamoylphenyl)ethyl]-1-benzothiophene-2-carboxamide
CID 39965104
N-[2-(4-aminopyrazol-1-yl)ethyl]-6-fluoro-1-benzothiophene-2-carboxamide
CID 115319654

Frequently Asked Questions

What is the IUPAC name of N-(5-amino-5-sulfanylidenepentyl)-6-fluoro-1-benzothiophene-2-carboxamide?
The IUPAC name of N-(5-amino-5-sulfanylidenepentyl)-6-fluoro-1-benzothiophene-2-carboxamide (CID 81104862) is N-(5-amino-5-sulfanylidenepentyl)-6-fluoro-1-benzothiophene-2-carboxamide.
What is the SMILES notation for N-(5-amino-5-sulfanylidenepentyl)-6-fluoro-1-benzothiophene-2-carboxamide?
The canonical SMILES for N-(5-amino-5-sulfanylidenepentyl)-6-fluoro-1-benzothiophene-2-carboxamide is NC(=S)CCCCNC(=O)c1cc2ccc(F)cc2s1.
What is the InChIKey of N-(5-amino-5-sulfanylidenepentyl)-6-fluoro-1-benzothiophene-2-carboxamide?
The InChIKey is SDLVBFYPPBUVKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15FN2OS2/c15-10-5-4-9-7-12(20-11(9)8-10)14(18)17-6-2-1-3-13(16)19/h4-5,7-8H,1-3,6H2,(H2,16,19)(H,17,18).
What are the key properties of N-(5-amino-5-sulfanylidenepentyl)-6-fluoro-1-benzothiophene-2-carboxamide?
N-(5-amino-5-sulfanylidenepentyl)-6-fluoro-1-benzothiophene-2-carboxamide has a molecular weight of 310.42 g/mol, XLogP of 3.23, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-amino-5-sulfanylidenepentyl)-6-fluoro-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 81104862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).