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

C14H12Br2N2O2S — CID 112725586

IUPAC4,5-dibromo-N-[[4-(methylcarbamoyl)phenyl]methyl]thiophene-2-carboxamide
SMILESCNC(=O)c1ccc(CNC(=O)c2cc(Br)c(Br)s2)cc1
InChIInChI=1S/C14H12Br2N2O2S/c1-17-13(19)9-4-2-8(3-5-9)7-18-14(20)11-6-10(15)12(16)21-11/h2-6H,7H2,1H3,(H,17,19)(H,18,20)
InChIKeyJLLKRANDWYSIEM-UHFFFAOYSA-N
MW432.14 g/mol
LogP3.56
Rot. Bonds4

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

4,5-dibromo-N-[[4-(methylcarbamoyl)phenyl]methyl]thiophene-2-carboxamide (PubChem CID 112725586) has the molecular formula C14H12Br2N2O2S and a molecular weight of 432.14 g/mol. Its IUPAC name is 4,5-dibromo-N-[[4-(methylcarbamoyl)phenyl]methyl]thiophene-2-carboxamide.

Molecular Properties

Compound Name4,5-dibromo-N-[[4-(methylcarbamoyl)phenyl]methyl]thiophene-2-carboxamide
PubChem CID112725586
Molecular FormulaC14H12Br2N2O2S
Molecular Weight432.14 g/mol
Exact Mass429.90
IUPAC Name4,5-dibromo-N-[[4-(methylcarbamoyl)phenyl]methyl]thiophene-2-carboxamide
SMILESCNC(=O)c1ccc(CNC(=O)c2cc(Br)c(Br)s2)cc1
InChIInChI=1S/C14H12Br2N2O2S/c1-17-13(19)9-4-2-8(3-5-9)7-18-14(20)11-6-10(15)12(16)21-11/h2-6H,7H2,1H3,(H,17,19)(H,18,20)
InChIKeyJLLKRANDWYSIEM-UHFFFAOYSA-N
XLogP3.56
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.14
LogP ≤ 53.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4,5-dibromo-N-[(4-bromophenyl)methyl]thiophene-2-carboxamide
CID 80536714
4,5-dibromo-N-[4-(methylcarbamoyl)phenyl]thiophene-2-carboxamide
CID 24635611
4,5-dibromo-N-(pyridin-4-ylmethyl)thiophene-2-carboxamide
CID 47099600
4,5-dibromo-N-[[4-(piperidine-1-carbonyl)phenyl]methyl]thiophene-2-carboxamide
CID 24516970
4,5-dibromo-N'-(4-ethylbenzoyl)thiophene-2-carbohydrazide
CID 18291485
4,5-dibromo-N-[[3-(hydroxymethyl)phenyl]methyl]thiophene-2-carboxamide
CID 55205613
5-(4-bromophenyl)-N-[[4-(methylcarbamoyl)phenyl]methyl]thiophene-2-carboxamide
CID 38496186
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
4,5-dibromo-N-[(3-carbamothioylphenyl)methyl]thiophene-2-carboxamide
CID 80536329
4-[(carbamoylamino)methyl]-N-methylbenzamide
CID 39969427
4,5-dibromo-N-[(4-methyl-1,3-thiazol-2-yl)methyl]thiophene-2-carboxamide
CID 51291417

Frequently Asked Questions

What is the IUPAC name of 4,5-dibromo-N-[[4-(methylcarbamoyl)phenyl]methyl]thiophene-2-carboxamide?
The IUPAC name of 4,5-dibromo-N-[[4-(methylcarbamoyl)phenyl]methyl]thiophene-2-carboxamide (CID 112725586) is 4,5-dibromo-N-[[4-(methylcarbamoyl)phenyl]methyl]thiophene-2-carboxamide.
What is the SMILES notation for 4,5-dibromo-N-[[4-(methylcarbamoyl)phenyl]methyl]thiophene-2-carboxamide?
The canonical SMILES for 4,5-dibromo-N-[[4-(methylcarbamoyl)phenyl]methyl]thiophene-2-carboxamide is CNC(=O)c1ccc(CNC(=O)c2cc(Br)c(Br)s2)cc1.
What is the InChIKey of 4,5-dibromo-N-[[4-(methylcarbamoyl)phenyl]methyl]thiophene-2-carboxamide?
The InChIKey is JLLKRANDWYSIEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12Br2N2O2S/c1-17-13(19)9-4-2-8(3-5-9)7-18-14(20)11-6-10(15)12(16)21-11/h2-6H,7H2,1H3,(H,17,19)(H,18,20).
What are the key properties of 4,5-dibromo-N-[[4-(methylcarbamoyl)phenyl]methyl]thiophene-2-carboxamide?
4,5-dibromo-N-[[4-(methylcarbamoyl)phenyl]methyl]thiophene-2-carboxamide has a molecular weight of 432.14 g/mol, XLogP of 3.56, 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-[[4-(methylcarbamoyl)phenyl]methyl]thiophene-2-carboxamide is sourced from PubChem (CID 112725586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).