4,5-dibromo-N-(3-butoxypropyl)thiophene-2-carboxamide

C12H17Br2NO2S — CID 27682675

IUPAC4,5-dibromo-N-(3-butoxypropyl)thiophene-2-carboxamide
SMILESCCCCOCCCNC(=O)c1cc(Br)c(Br)s1
InChIInChI=1S/C12H17Br2NO2S/c1-2-3-6-17-7-4-5-15-12(16)10-8-9(13)11(14)18-10/h8H,2-7H2,1H3,(H,15,16)
InChIKeyVKSIMBZETKMSMC-UHFFFAOYSA-N
MW399.15 g/mol
LogP4.21
Rot. Bonds8

About 4,5-dibromo-N-(3-butoxypropyl)thiophene-2-carboxamide

4,5-dibromo-N-(3-butoxypropyl)thiophene-2-carboxamide (PubChem CID 27682675) has the molecular formula C12H17Br2NO2S and a molecular weight of 399.15 g/mol. Its IUPAC name is 4,5-dibromo-N-(3-butoxypropyl)thiophene-2-carboxamide.

Molecular Properties

Compound Name4,5-dibromo-N-(3-butoxypropyl)thiophene-2-carboxamide
PubChem CID27682675
Molecular FormulaC12H17Br2NO2S
Molecular Weight399.15 g/mol
Exact Mass396.93
IUPAC Name4,5-dibromo-N-(3-butoxypropyl)thiophene-2-carboxamide
SMILESCCCCOCCCNC(=O)c1cc(Br)c(Br)s1
InChIInChI=1S/C12H17Br2NO2S/c1-2-3-6-17-7-4-5-15-12(16)10-8-9(13)11(14)18-10/h8H,2-7H2,1H3,(H,15,16)
InChIKeyVKSIMBZETKMSMC-UHFFFAOYSA-N
XLogP4.21
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.15
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4,5-dibromo-N-butylthiophene-2-carboxamide
CID 29203844
4,5-dibromo-N-decylthiophene-2-carboxamide
CID 80536454
4,5-dibromo-N-[2-(2-bromoethoxy)ethyl]thiophene-2-carboxamide
CID 114309271
5-bromo-N-[3-(2-methoxyethoxy)propyl]-4-methylthiophene-2-carboxamide
CID 79952577
N-(3-aminopropyl)-4,5-dibromothiophene-2-carboxamide
CID 80537023
4,5-dibromo-N-[3-(oxolan-2-ylmethoxy)propyl]thiophene-2-carboxamide
CID 78912774
4,5-dibromo-N-[2-(2-methoxyethylamino)ethyl]thiophene-2-carboxamide
CID 82994332
5-[(4,5-dibromothiophene-2-carbonyl)amino]pentanoic acid
CID 62033410
4,5-dibromo-N-[2-(2,2-difluoroethoxy)ethyl]thiophene-2-carboxamide
CID 103082371
5-bromo-4-methyl-N-[3-(2-methylpropoxy)propyl]thiophene-2-carboxamide
CID 79964430
4,5-dibromo-N-(3,3-dimethylbutyl)thiophene-2-carboxamide
CID 38983446
4,5-dibromo-N-(2-cyclopropylethyl)thiophene-2-carboxamide
CID 79036871

Frequently Asked Questions

What is the IUPAC name of 4,5-dibromo-N-(3-butoxypropyl)thiophene-2-carboxamide?
The IUPAC name of 4,5-dibromo-N-(3-butoxypropyl)thiophene-2-carboxamide (CID 27682675) is 4,5-dibromo-N-(3-butoxypropyl)thiophene-2-carboxamide.
What is the SMILES notation for 4,5-dibromo-N-(3-butoxypropyl)thiophene-2-carboxamide?
The canonical SMILES for 4,5-dibromo-N-(3-butoxypropyl)thiophene-2-carboxamide is CCCCOCCCNC(=O)c1cc(Br)c(Br)s1.
What is the InChIKey of 4,5-dibromo-N-(3-butoxypropyl)thiophene-2-carboxamide?
The InChIKey is VKSIMBZETKMSMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17Br2NO2S/c1-2-3-6-17-7-4-5-15-12(16)10-8-9(13)11(14)18-10/h8H,2-7H2,1H3,(H,15,16).
What are the key properties of 4,5-dibromo-N-(3-butoxypropyl)thiophene-2-carboxamide?
4,5-dibromo-N-(3-butoxypropyl)thiophene-2-carboxamide has a molecular weight of 399.15 g/mol, XLogP of 4.21, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dibromo-N-(3-butoxypropyl)thiophene-2-carboxamide is sourced from PubChem (CID 27682675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).