5-bromo-N-[[5-(3-hydroxyprop-1-ynyl)thiophen-3-yl]methyl]-N-methylthiophene-3-carboxamide

C14H12BrNO2S2 — CID 107963911

IUPAC5-bromo-N-[[5-(3-hydroxyprop-1-ynyl)thiophen-3-yl]methyl]-N-methylthiophene-3-carboxamide
SMILESCN(Cc1csc(C#CCO)c1)C(=O)c1csc(Br)c1
InChIInChI=1S/C14H12BrNO2S2/c1-16(14(18)11-6-13(15)20-9-11)7-10-5-12(19-8-10)3-2-4-17/h5-6,8-9,17H,4,7H2,1H3
InChIKeyFRGUQEIBWNVLCK-UHFFFAOYSA-N
MW370.29 g/mol
LogP3.19
Rot. Bonds3

About 5-bromo-N-[[5-(3-hydroxyprop-1-ynyl)thiophen-3-yl]methyl]-N-methylthiophene-3-carboxamide

5-bromo-N-[[5-(3-hydroxyprop-1-ynyl)thiophen-3-yl]methyl]-N-methylthiophene-3-carboxamide (PubChem CID 107963911) has the molecular formula C14H12BrNO2S2 and a molecular weight of 370.29 g/mol. Its IUPAC name is 5-bromo-N-[[5-(3-hydroxyprop-1-ynyl)thiophen-3-yl]methyl]-N-methylthiophene-3-carboxamide.

Molecular Properties

Compound Name5-bromo-N-[[5-(3-hydroxyprop-1-ynyl)thiophen-3-yl]methyl]-N-methylthiophene-3-carboxamide
PubChem CID107963911
Molecular FormulaC14H12BrNO2S2
Molecular Weight370.29 g/mol
Exact Mass368.95
IUPAC Name5-bromo-N-[[5-(3-hydroxyprop-1-ynyl)thiophen-3-yl]methyl]-N-methylthiophene-3-carboxamide
SMILESCN(Cc1csc(C#CCO)c1)C(=O)c1csc(Br)c1
InChIInChI=1S/C14H12BrNO2S2/c1-16(14(18)11-6-13(15)20-9-11)7-10-5-12(19-8-10)3-2-4-17/h5-6,8-9,17H,4,7H2,1H3
InChIKeyFRGUQEIBWNVLCK-UHFFFAOYSA-N
XLogP3.19
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.29
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[[5-(3-hydroxyprop-1-ynyl)thiophen-3-yl]methyl]-N-methyl-1H-pyrrole-2-carboxamide
CID 54986814
5-bromo-N-[(4-bromophenyl)methyl]-N-methylthiophene-3-carboxamide
CID 60735624
N-[[5-(3-hydroxyprop-1-ynyl)thiophen-3-yl]methyl]-N-methylpentanamide
CID 54986619
N-[[5-(3-hydroxyprop-1-ynyl)thiophen-3-yl]methyl]-2-methoxy-N-methylpropanamide
CID 113374799
3-cyclopropyl-1-[[5-(3-hydroxyprop-1-ynyl)thiophen-3-yl]methyl]-1-methylurea
CID 55108146
5-bromo-N-[(4-carbamoylphenyl)methyl]-N-methylthiophene-3-carboxamide
CID 38362636
5-(3-hydroxyprop-1-ynyl)-N-methyl-N-(3-methylbutan-2-yl)thiophene-3-carboxamide
CID 79696540
5-(3-hydroxyprop-1-ynyl)-N-methyl-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]thiophene-3-carboxamide
CID 79695971
N-[(5-bromothiophen-3-yl)methyl]-4-cyano-N-methylbenzamide
CID 47389178
5-bromo-N-[(3,4-dimethoxyphenyl)methyl]-N-methylthiophene-3-carboxamide
CID 60735666
methyl 4-[[5-(3-hydroxyprop-1-ynyl)thiophene-3-carbonyl]-methylamino]butanoate
CID 79696701
N-[(5-bromothiophen-3-yl)methyl]-N,3-dimethylbenzamide
CID 54983720

Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-[[5-(3-hydroxyprop-1-ynyl)thiophen-3-yl]methyl]-N-methylthiophene-3-carboxamide?
The IUPAC name of 5-bromo-N-[[5-(3-hydroxyprop-1-ynyl)thiophen-3-yl]methyl]-N-methylthiophene-3-carboxamide (CID 107963911) is 5-bromo-N-[[5-(3-hydroxyprop-1-ynyl)thiophen-3-yl]methyl]-N-methylthiophene-3-carboxamide.
What is the SMILES notation for 5-bromo-N-[[5-(3-hydroxyprop-1-ynyl)thiophen-3-yl]methyl]-N-methylthiophene-3-carboxamide?
The canonical SMILES for 5-bromo-N-[[5-(3-hydroxyprop-1-ynyl)thiophen-3-yl]methyl]-N-methylthiophene-3-carboxamide is CN(Cc1csc(C#CCO)c1)C(=O)c1csc(Br)c1.
What is the InChIKey of 5-bromo-N-[[5-(3-hydroxyprop-1-ynyl)thiophen-3-yl]methyl]-N-methylthiophene-3-carboxamide?
The InChIKey is FRGUQEIBWNVLCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12BrNO2S2/c1-16(14(18)11-6-13(15)20-9-11)7-10-5-12(19-8-10)3-2-4-17/h5-6,8-9,17H,4,7H2,1H3.
What are the key properties of 5-bromo-N-[[5-(3-hydroxyprop-1-ynyl)thiophen-3-yl]methyl]-N-methylthiophene-3-carboxamide?
5-bromo-N-[[5-(3-hydroxyprop-1-ynyl)thiophen-3-yl]methyl]-N-methylthiophene-3-carboxamide has a molecular weight of 370.29 g/mol, XLogP of 3.19, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-[[5-(3-hydroxyprop-1-ynyl)thiophen-3-yl]methyl]-N-methylthiophene-3-carboxamide is sourced from PubChem (CID 107963911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).