N-(4-bromo-2-ethylbutyl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide

C15H22BrNOS — CID 113276425

IUPACN-(4-bromo-2-ethylbutyl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
SMILESCCC(CCBr)CNC(=O)c1cc2c(s1)CCCC2
InChIInChI=1S/C15H22BrNOS/c1-2-11(7-8-16)10-17-15(18)14-9-12-5-3-4-6-13(12)19-14/h9,11H,2-8,10H2,1H3,(H,17,18)
InChIKeySKSKTVRLNIDJMX-UHFFFAOYSA-N
MW344.32 g/mol
LogP4.17
Rot. Bonds6

About N-(4-bromo-2-ethylbutyl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide

N-(4-bromo-2-ethylbutyl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide (PubChem CID 113276425) has the molecular formula C15H22BrNOS and a molecular weight of 344.32 g/mol. Its IUPAC name is N-(4-bromo-2-ethylbutyl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound NameN-(4-bromo-2-ethylbutyl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
PubChem CID113276425
Molecular FormulaC15H22BrNOS
Molecular Weight344.32 g/mol
Exact Mass343.06
IUPAC NameN-(4-bromo-2-ethylbutyl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
SMILESCCC(CCBr)CNC(=O)c1cc2c(s1)CCCC2
InChIInChI=1S/C15H22BrNOS/c1-2-11(7-8-16)10-17-15(18)14-9-12-5-3-4-6-13(12)19-14/h9,11H,2-8,10H2,1H3,(H,17,18)
InChIKeySKSKTVRLNIDJMX-UHFFFAOYSA-N
XLogP4.17
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.32
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(2-bromoethyl)pentyl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide
CID 106118052
N-(2-ethylbutyl)-5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxamide
CID 113232032
N-[2-(2-hydroxyethyl)pentyl]-5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxamide
CID 103773039
N-(4-hydroxy-2-methylbutyl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 66106403
N-(4-bromobutan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 83179713
N-(4-hydroxy-2-methylbutyl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide
CID 66107982
N-(4-hydroxy-2-methylbutyl)-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carboxamide
CID 66109055
N-[(2S)-2-hydroxypropyl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide
CID 83030886
N-(4-bromobutan-2-yl)-5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxamide
CID 83180207
methyl 2-bromo-3-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbonylamino)propanoate
CID 103492597
N-(2-bromo-4,4-dimethylpentyl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 107156476
N-ethyl-5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxamide
CID 39903793

Frequently Asked Questions

What is the IUPAC name of N-(4-bromo-2-ethylbutyl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide?
The IUPAC name of N-(4-bromo-2-ethylbutyl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide (CID 113276425) is N-(4-bromo-2-ethylbutyl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide.
What is the SMILES notation for N-(4-bromo-2-ethylbutyl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide?
The canonical SMILES for N-(4-bromo-2-ethylbutyl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide is CCC(CCBr)CNC(=O)c1cc2c(s1)CCCC2.
What is the InChIKey of N-(4-bromo-2-ethylbutyl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide?
The InChIKey is SKSKTVRLNIDJMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22BrNOS/c1-2-11(7-8-16)10-17-15(18)14-9-12-5-3-4-6-13(12)19-14/h9,11H,2-8,10H2,1H3,(H,17,18).
What are the key properties of N-(4-bromo-2-ethylbutyl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide?
N-(4-bromo-2-ethylbutyl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide has a molecular weight of 344.32 g/mol, XLogP of 4.17, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromo-2-ethylbutyl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 113276425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).