4,5-dibromo-N-butylthiophene-2-carboxamide

C9H11Br2NOS — CID 29203844

IUPAC4,5-dibromo-N-butylthiophene-2-carboxamide
SMILESCCCCNC(=O)c1cc(Br)c(Br)s1
InChIInChI=1S/C9H11Br2NOS/c1-2-3-4-12-9(13)7-5-6(10)8(11)14-7/h5H,2-4H2,1H3,(H,12,13)
InChIKeyLSMBSZNQRGZVLC-UHFFFAOYSA-N
MW341.07 g/mol
LogP3.80
Rot. Bonds4

About 4,5-dibromo-N-butylthiophene-2-carboxamide

4,5-dibromo-N-butylthiophene-2-carboxamide (PubChem CID 29203844) has the molecular formula C9H11Br2NOS and a molecular weight of 341.07 g/mol. Its IUPAC name is 4,5-dibromo-N-butylthiophene-2-carboxamide.

Molecular Properties

Compound Name4,5-dibromo-N-butylthiophene-2-carboxamide
PubChem CID29203844
Molecular FormulaC9H11Br2NOS
Molecular Weight341.07 g/mol
Exact Mass338.89
IUPAC Name4,5-dibromo-N-butylthiophene-2-carboxamide
SMILESCCCCNC(=O)c1cc(Br)c(Br)s1
InChIInChI=1S/C9H11Br2NOS/c1-2-3-4-12-9(13)7-5-6(10)8(11)14-7/h5H,2-4H2,1H3,(H,12,13)
InChIKeyLSMBSZNQRGZVLC-UHFFFAOYSA-N
XLogP3.80
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.07
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4,5-dibromo-N-decylthiophene-2-carboxamide
CID 80536454
4,5-dibromo-N-(3-butoxypropyl)thiophene-2-carboxamide
CID 27682675
N-(3-aminopropyl)-4,5-dibromothiophene-2-carboxamide
CID 80537023
5-[(4,5-dibromothiophene-2-carbonyl)amino]pentanoic acid
CID 62033410
4,5-dibromo-N-(3,3-dimethylbutyl)thiophene-2-carboxamide
CID 38983446
4,5-dibromo-N-pent-3-ynylthiophene-2-carboxamide
CID 104581157
4,5-dibromo-N-[2-(2-methoxyethylamino)ethyl]thiophene-2-carboxamide
CID 82994332
4,5-dibromo-N-(2-cyclopropylethyl)thiophene-2-carboxamide
CID 79036871
4,6-dibromo-1-N,3-N-dibutylbenzene-1,3-dicarboxamide
CID 57338151
4,5-dibromo-N-[2-(dimethylamino)propyl]thiophene-2-carboxamide
CID 112726725
4,5-dibromo-N-[2-(2-bromoethoxy)ethyl]thiophene-2-carboxamide
CID 114309271
4,5-dibromo-N-(2-phenylethyl)thiophene-2-carboxamide
CID 19205118

Frequently Asked Questions

What is the IUPAC name of 4,5-dibromo-N-butylthiophene-2-carboxamide?
The IUPAC name of 4,5-dibromo-N-butylthiophene-2-carboxamide (CID 29203844) is 4,5-dibromo-N-butylthiophene-2-carboxamide.
What is the SMILES notation for 4,5-dibromo-N-butylthiophene-2-carboxamide?
The canonical SMILES for 4,5-dibromo-N-butylthiophene-2-carboxamide is CCCCNC(=O)c1cc(Br)c(Br)s1.
What is the InChIKey of 4,5-dibromo-N-butylthiophene-2-carboxamide?
The InChIKey is LSMBSZNQRGZVLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11Br2NOS/c1-2-3-4-12-9(13)7-5-6(10)8(11)14-7/h5H,2-4H2,1H3,(H,12,13).
What are the key properties of 4,5-dibromo-N-butylthiophene-2-carboxamide?
4,5-dibromo-N-butylthiophene-2-carboxamide has a molecular weight of 341.07 g/mol, XLogP of 3.80, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dibromo-N-butylthiophene-2-carboxamide is sourced from PubChem (CID 29203844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).