N-(5-bromo-4-methylpentyl)-6-fluoro-1-benzothiophene-2-carboxamide

C15H17BrFNOS — CID 106157587

IUPACN-(5-bromo-4-methylpentyl)-6-fluoro-1-benzothiophene-2-carboxamide
SMILESCC(CBr)CCCNC(=O)c1cc2ccc(F)cc2s1
InChIInChI=1S/C15H17BrFNOS/c1-10(9-16)3-2-6-18-15(19)14-7-11-4-5-12(17)8-13(11)20-14/h4-5,7-8,10H,2-3,6,9H2,1H3,(H,18,19)
InChIKeyBODDSEADHXVZGC-UHFFFAOYSA-N
MW358.28 g/mol
LogP4.58
Rot. Bonds6

About N-(5-bromo-4-methylpentyl)-6-fluoro-1-benzothiophene-2-carboxamide

N-(5-bromo-4-methylpentyl)-6-fluoro-1-benzothiophene-2-carboxamide (PubChem CID 106157587) has the molecular formula C15H17BrFNOS and a molecular weight of 358.28 g/mol. Its IUPAC name is N-(5-bromo-4-methylpentyl)-6-fluoro-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound NameN-(5-bromo-4-methylpentyl)-6-fluoro-1-benzothiophene-2-carboxamide
PubChem CID106157587
Molecular FormulaC15H17BrFNOS
Molecular Weight358.28 g/mol
Exact Mass357.02
IUPAC NameN-(5-bromo-4-methylpentyl)-6-fluoro-1-benzothiophene-2-carboxamide
SMILESCC(CBr)CCCNC(=O)c1cc2ccc(F)cc2s1
InChIInChI=1S/C15H17BrFNOS/c1-10(9-16)3-2-6-18-15(19)14-7-11-4-5-12(17)8-13(11)20-14/h4-5,7-8,10H,2-3,6,9H2,1H3,(H,18,19)
InChIKeyBODDSEADHXVZGC-UHFFFAOYSA-N
XLogP4.58
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.28
LogP ≤ 54.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

6-fluoro-N-[2-(propan-2-ylamino)ethyl]-1-benzothiophene-2-carboxamide
CID 81105182
6-fluoro-N-(3-iodopropyl)-1-benzothiophene-2-carboxamide
CID 114503955
6-fluoro-N-(2-methylpropyl)-1-benzothiophene-2-carboxamide
CID 29205600
N-(2-bromo-4-methylpentyl)-6-fluoro-1-benzothiophene-2-carboxamide
CID 107157762
N-(5-amino-5-sulfanylidenepentyl)-6-fluoro-1-benzothiophene-2-carboxamide
CID 81104862
6-fluoro-N-(2-hydroxy-3-methoxypropyl)-1-benzothiophene-2-carboxamide
CID 81104803
6-fluoro-N-[2-(2-hydroxyethoxy)ethyl]-1-benzothiophene-2-carboxamide
CID 78913758
N-(4-azidobutyl)-6-fluoro-1-benzothiophene-2-carboxamide
CID 114182201
6-fluoro-N-[(2R)-1-hydroxypropan-2-yl]-1-benzothiophene-2-carboxamide
CID 81104873
N-(2-azidoethyl)-6-fluoro-1-benzothiophene-2-carboxamide
CID 81104542
N-(2,3-dihydroxypropyl)-6-fluoro-1-benzothiophene-2-carboxamide
CID 81104594
4-[(5-fluoro-1-benzothiophene-2-carbonyl)amino]-2-methylbutanoic acid
CID 80539107

Frequently Asked Questions

What is the IUPAC name of N-(5-bromo-4-methylpentyl)-6-fluoro-1-benzothiophene-2-carboxamide?
The IUPAC name of N-(5-bromo-4-methylpentyl)-6-fluoro-1-benzothiophene-2-carboxamide (CID 106157587) is N-(5-bromo-4-methylpentyl)-6-fluoro-1-benzothiophene-2-carboxamide.
What is the SMILES notation for N-(5-bromo-4-methylpentyl)-6-fluoro-1-benzothiophene-2-carboxamide?
The canonical SMILES for N-(5-bromo-4-methylpentyl)-6-fluoro-1-benzothiophene-2-carboxamide is CC(CBr)CCCNC(=O)c1cc2ccc(F)cc2s1.
What is the InChIKey of N-(5-bromo-4-methylpentyl)-6-fluoro-1-benzothiophene-2-carboxamide?
The InChIKey is BODDSEADHXVZGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17BrFNOS/c1-10(9-16)3-2-6-18-15(19)14-7-11-4-5-12(17)8-13(11)20-14/h4-5,7-8,10H,2-3,6,9H2,1H3,(H,18,19).
What are the key properties of N-(5-bromo-4-methylpentyl)-6-fluoro-1-benzothiophene-2-carboxamide?
N-(5-bromo-4-methylpentyl)-6-fluoro-1-benzothiophene-2-carboxamide has a molecular weight of 358.28 g/mol, XLogP of 4.58, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-bromo-4-methylpentyl)-6-fluoro-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 106157587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).