4,5-dibromo-N-[(4-bromophenyl)methyl]thiophene-2-carboxamide

C12H8Br3NOS — CID 80536714

IUPAC4,5-dibromo-N-[(4-bromophenyl)methyl]thiophene-2-carboxamide
SMILESO=C(NCc1ccc(Br)cc1)c1cc(Br)c(Br)s1
InChIInChI=1S/C12H8Br3NOS/c13-8-3-1-7(2-4-8)6-16-12(17)10-5-9(14)11(15)18-10/h1-5H,6H2,(H,16,17)
InChIKeyHGIVRNHGSRSXDS-UHFFFAOYSA-N
MW453.98 g/mol
LogP4.97
Rot. Bonds3

About 4,5-dibromo-N-[(4-bromophenyl)methyl]thiophene-2-carboxamide

4,5-dibromo-N-[(4-bromophenyl)methyl]thiophene-2-carboxamide (PubChem CID 80536714) has the molecular formula C12H8Br3NOS and a molecular weight of 453.98 g/mol. Its IUPAC name is 4,5-dibromo-N-[(4-bromophenyl)methyl]thiophene-2-carboxamide.

Molecular Properties

Compound Name4,5-dibromo-N-[(4-bromophenyl)methyl]thiophene-2-carboxamide
PubChem CID80536714
Molecular FormulaC12H8Br3NOS
Molecular Weight453.98 g/mol
Exact Mass450.79
IUPAC Name4,5-dibromo-N-[(4-bromophenyl)methyl]thiophene-2-carboxamide
SMILESO=C(NCc1ccc(Br)cc1)c1cc(Br)c(Br)s1
InChIInChI=1S/C12H8Br3NOS/c13-8-3-1-7(2-4-8)6-16-12(17)10-5-9(14)11(15)18-10/h1-5H,6H2,(H,16,17)
InChIKeyHGIVRNHGSRSXDS-UHFFFAOYSA-N
XLogP4.97
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.98
LogP ≤ 54.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

4,5-dibromo-N-(pyridin-4-ylmethyl)thiophene-2-carboxamide
CID 47099600
4,5-dibromo-N-[[4-(methylcarbamoyl)phenyl]methyl]thiophene-2-carboxamide
CID 112725586
4,5-dibromo-N-[[3-(hydroxymethyl)phenyl]methyl]thiophene-2-carboxamide
CID 55205613
4,5-dibromo-N-[[4-(piperidine-1-carbonyl)phenyl]methyl]thiophene-2-carboxamide
CID 24516970
4,5-dibromo-N-[(3-carbamoylphenyl)methyl]thiophene-2-carboxamide
CID 32636145
N-[(3-amino-4-methoxyphenyl)methyl]-4,5-dibromothiophene-2-carboxamide
CID 80536756
N-[(4-bromophenyl)methyl]-5-chlorothiophene-2-carboxamide
CID 62276684
4,5-dibromo-N-[(3-carbamothioylphenyl)methyl]thiophene-2-carboxamide
CID 80536329
4,5-dibromo-N-(2-phenylethyl)thiophene-2-carboxamide
CID 19205118
4-bromo-N-[(4-bromophenyl)methyl]benzamide
CID 17384434
N-(2-amino-2-oxoethyl)-4,5-dibromothiophene-2-carboxamide
CID 60668533
N-[(4-bromophenyl)methyl]-6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-carboxamide
CID 80709060

Frequently Asked Questions

What is the IUPAC name of 4,5-dibromo-N-[(4-bromophenyl)methyl]thiophene-2-carboxamide?
The IUPAC name of 4,5-dibromo-N-[(4-bromophenyl)methyl]thiophene-2-carboxamide (CID 80536714) is 4,5-dibromo-N-[(4-bromophenyl)methyl]thiophene-2-carboxamide.
What is the SMILES notation for 4,5-dibromo-N-[(4-bromophenyl)methyl]thiophene-2-carboxamide?
The canonical SMILES for 4,5-dibromo-N-[(4-bromophenyl)methyl]thiophene-2-carboxamide is O=C(NCc1ccc(Br)cc1)c1cc(Br)c(Br)s1.
What is the InChIKey of 4,5-dibromo-N-[(4-bromophenyl)methyl]thiophene-2-carboxamide?
The InChIKey is HGIVRNHGSRSXDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8Br3NOS/c13-8-3-1-7(2-4-8)6-16-12(17)10-5-9(14)11(15)18-10/h1-5H,6H2,(H,16,17).
What are the key properties of 4,5-dibromo-N-[(4-bromophenyl)methyl]thiophene-2-carboxamide?
4,5-dibromo-N-[(4-bromophenyl)methyl]thiophene-2-carboxamide has a molecular weight of 453.98 g/mol, XLogP of 4.97, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dibromo-N-[(4-bromophenyl)methyl]thiophene-2-carboxamide is sourced from PubChem (CID 80536714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).