2,5-dibromo-N-[3-(3-bromopropyl)phenyl]thiophene-3-carboxamide

C14H12Br3NOS — CID 107966238

IUPAC2,5-dibromo-N-[3-(3-bromopropyl)phenyl]thiophene-3-carboxamide
SMILESO=C(Nc1cccc(CCCBr)c1)c1cc(Br)sc1Br
InChIInChI=1S/C14H12Br3NOS/c15-6-2-4-9-3-1-5-10(7-9)18-14(19)11-8-12(16)20-13(11)17/h1,3,5,7-8H,2,4,6H2,(H,18,19)
InChIKeyFCLSPMOYDPPBFK-UHFFFAOYSA-N
MW482.04 g/mol
LogP5.85
Rot. Bonds5

About 2,5-dibromo-N-[3-(3-bromopropyl)phenyl]thiophene-3-carboxamide

2,5-dibromo-N-[3-(3-bromopropyl)phenyl]thiophene-3-carboxamide (PubChem CID 107966238) has the molecular formula C14H12Br3NOS and a molecular weight of 482.04 g/mol. Its IUPAC name is 2,5-dibromo-N-[3-(3-bromopropyl)phenyl]thiophene-3-carboxamide.

Molecular Properties

Compound Name2,5-dibromo-N-[3-(3-bromopropyl)phenyl]thiophene-3-carboxamide
PubChem CID107966238
Molecular FormulaC14H12Br3NOS
Molecular Weight482.04 g/mol
Exact Mass478.82
IUPAC Name2,5-dibromo-N-[3-(3-bromopropyl)phenyl]thiophene-3-carboxamide
SMILESO=C(Nc1cccc(CCCBr)c1)c1cc(Br)sc1Br
InChIInChI=1S/C14H12Br3NOS/c15-6-2-4-9-3-1-5-10(7-9)18-14(19)11-8-12(16)20-13(11)17/h1,3,5,7-8H,2,4,6H2,(H,18,19)
InChIKeyFCLSPMOYDPPBFK-UHFFFAOYSA-N
XLogP5.85
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.04
LogP ≤ 55.85
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-[3-(3-bromopropyl)phenyl]-2,3-dihydroxybenzamide
CID 114345344
N-[3-(3-bromopropyl)phenyl]-5-methylthiophene-2-carboxamide
CID 113397928
N-[3-(3-bromopropyl)phenyl]-4-fluoro-2-hydroxybenzamide
CID 107016950
N-[3-(2-aminoethoxy)phenyl]-2,5-dibromothiophene-3-carboxamide
CID 103806452
N-[3-(3-bromopropyl)phenyl]-1,3-thiazole-4-carboxamide
CID 113397924
N-[3-(3-bromopropyl)phenyl]-3-chloro-4-methylthiophene-2-carboxamide
CID 103406160
N-[3-(3-bromopropyl)phenyl]furan-3-carboxamide
CID 113397917
2,5-dichloro-N-[3-(3-chloropropyl)phenyl]thiophene-3-carboxamide
CID 107966234
2,3-dihydroxy-N-[3-(3-hydroxypropyl)phenyl]benzamide
CID 114344635
N-[3-(3-bromopropyl)phenyl]-4-chloro-3-fluorobenzamide
CID 107994161
N-[3-(3-bromopropyl)phenyl]-2-methylpyridine-4-carboxamide
CID 106754268
2,5-dibromo-N-[2-(chloromethyl)phenyl]thiophene-3-carboxamide
CID 114021805

Frequently Asked Questions

What is the IUPAC name of 2,5-dibromo-N-[3-(3-bromopropyl)phenyl]thiophene-3-carboxamide?
The IUPAC name of 2,5-dibromo-N-[3-(3-bromopropyl)phenyl]thiophene-3-carboxamide (CID 107966238) is 2,5-dibromo-N-[3-(3-bromopropyl)phenyl]thiophene-3-carboxamide.
What is the SMILES notation for 2,5-dibromo-N-[3-(3-bromopropyl)phenyl]thiophene-3-carboxamide?
The canonical SMILES for 2,5-dibromo-N-[3-(3-bromopropyl)phenyl]thiophene-3-carboxamide is O=C(Nc1cccc(CCCBr)c1)c1cc(Br)sc1Br.
What is the InChIKey of 2,5-dibromo-N-[3-(3-bromopropyl)phenyl]thiophene-3-carboxamide?
The InChIKey is FCLSPMOYDPPBFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12Br3NOS/c15-6-2-4-9-3-1-5-10(7-9)18-14(19)11-8-12(16)20-13(11)17/h1,3,5,7-8H,2,4,6H2,(H,18,19).
What are the key properties of 2,5-dibromo-N-[3-(3-bromopropyl)phenyl]thiophene-3-carboxamide?
2,5-dibromo-N-[3-(3-bromopropyl)phenyl]thiophene-3-carboxamide has a molecular weight of 482.04 g/mol, XLogP of 5.85, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dibromo-N-[3-(3-bromopropyl)phenyl]thiophene-3-carboxamide is sourced from PubChem (CID 107966238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).