4,5-dibromo-N-[[3-(hydroxymethyl)phenyl]methyl]thiophene-2-carboxamide

C13H11Br2NO2S — CID 55205613

IUPAC4,5-dibromo-N-[[3-(hydroxymethyl)phenyl]methyl]thiophene-2-carboxamide
SMILESO=C(NCc1cccc(CO)c1)c1cc(Br)c(Br)s1
InChIInChI=1S/C13H11Br2NO2S/c14-10-5-11(19-12(10)15)13(18)16-6-8-2-1-3-9(4-8)7-17/h1-5,17H,6-7H2,(H,16,18)
InChIKeyFXVLTXJFVMPERJ-UHFFFAOYSA-N
MW405.11 g/mol
LogP3.70
Rot. Bonds4

About 4,5-dibromo-N-[[3-(hydroxymethyl)phenyl]methyl]thiophene-2-carboxamide

4,5-dibromo-N-[[3-(hydroxymethyl)phenyl]methyl]thiophene-2-carboxamide (PubChem CID 55205613) has the molecular formula C13H11Br2NO2S and a molecular weight of 405.11 g/mol. Its IUPAC name is 4,5-dibromo-N-[[3-(hydroxymethyl)phenyl]methyl]thiophene-2-carboxamide.

Molecular Properties

Compound Name4,5-dibromo-N-[[3-(hydroxymethyl)phenyl]methyl]thiophene-2-carboxamide
PubChem CID55205613
Molecular FormulaC13H11Br2NO2S
Molecular Weight405.11 g/mol
Exact Mass402.89
IUPAC Name4,5-dibromo-N-[[3-(hydroxymethyl)phenyl]methyl]thiophene-2-carboxamide
SMILESO=C(NCc1cccc(CO)c1)c1cc(Br)c(Br)s1
InChIInChI=1S/C13H11Br2NO2S/c14-10-5-11(19-12(10)15)13(18)16-6-8-2-1-3-9(4-8)7-17/h1-5,17H,6-7H2,(H,16,18)
InChIKeyFXVLTXJFVMPERJ-UHFFFAOYSA-N
XLogP3.70
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.11
LogP ≤ 53.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4,5-dibromo-N-[(3-carbamoylphenyl)methyl]thiophene-2-carboxamide
CID 32636145
4,5-dibromo-N-[(3-carbamothioylphenyl)methyl]thiophene-2-carboxamide
CID 80536329
4,5-dibromo-N-[(4-bromophenyl)methyl]thiophene-2-carboxamide
CID 80536714
2,6-dibromo-N-[[3-(hydroxymethyl)phenyl]methyl]benzamide
CID 100695919
4,5-dibromo-N-[[3-(furan-2-ylmethoxymethyl)phenyl]methyl]thiophene-2-carboxamide
CID 46470427
4,5-dibromo-N-(pyridin-4-ylmethyl)thiophene-2-carboxamide
CID 47099600
2-bromo-N-[[3-(hydroxymethyl)phenyl]methyl]benzamide
CID 63311262
N-[[3-(hydroxymethyl)phenyl]methyl]-1-benzothiophene-2-carboxamide
CID 63311495
4,5-dibromo-N-(2-phenylethyl)thiophene-2-carboxamide
CID 19205118
4-bromo-3-chloro-N-[[3-(hydroxymethyl)phenyl]methyl]benzamide
CID 81002022
4,5-dibromo-N-[[4-(methylcarbamoyl)phenyl]methyl]thiophene-2-carboxamide
CID 112725586
5-bromo-N-[[3-(methoxymethyl)phenyl]methyl]-4-methylthiophene-2-carboxamide
CID 79929368

Frequently Asked Questions

What is the IUPAC name of 4,5-dibromo-N-[[3-(hydroxymethyl)phenyl]methyl]thiophene-2-carboxamide?
The IUPAC name of 4,5-dibromo-N-[[3-(hydroxymethyl)phenyl]methyl]thiophene-2-carboxamide (CID 55205613) is 4,5-dibromo-N-[[3-(hydroxymethyl)phenyl]methyl]thiophene-2-carboxamide.
What is the SMILES notation for 4,5-dibromo-N-[[3-(hydroxymethyl)phenyl]methyl]thiophene-2-carboxamide?
The canonical SMILES for 4,5-dibromo-N-[[3-(hydroxymethyl)phenyl]methyl]thiophene-2-carboxamide is O=C(NCc1cccc(CO)c1)c1cc(Br)c(Br)s1.
What is the InChIKey of 4,5-dibromo-N-[[3-(hydroxymethyl)phenyl]methyl]thiophene-2-carboxamide?
The InChIKey is FXVLTXJFVMPERJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11Br2NO2S/c14-10-5-11(19-12(10)15)13(18)16-6-8-2-1-3-9(4-8)7-17/h1-5,17H,6-7H2,(H,16,18).
What are the key properties of 4,5-dibromo-N-[[3-(hydroxymethyl)phenyl]methyl]thiophene-2-carboxamide?
4,5-dibromo-N-[[3-(hydroxymethyl)phenyl]methyl]thiophene-2-carboxamide has a molecular weight of 405.11 g/mol, XLogP of 3.70, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dibromo-N-[[3-(hydroxymethyl)phenyl]methyl]thiophene-2-carboxamide is sourced from PubChem (CID 55205613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).