N-[(4-bromothiophen-2-yl)methyl]-N-methylbut-2-ynamide

C10H10BrNOS — CID 107987924

IUPACN-[(4-bromothiophen-2-yl)methyl]-N-methylbut-2-ynamide
SMILESCC#CC(=O)N(C)Cc1cc(Br)cs1
InChIInChI=1S/C10H10BrNOS/c1-3-4-10(13)12(2)6-9-5-8(11)7-14-9/h5,7H,6H2,1-2H3
InChIKeyYCESRXOCRWBLEY-UHFFFAOYSA-N
MW272.17 g/mol
LogP2.49
Rot. Bonds2

About N-[(4-bromothiophen-2-yl)methyl]-N-methylbut-2-ynamide

N-[(4-bromothiophen-2-yl)methyl]-N-methylbut-2-ynamide (PubChem CID 107987924) has the molecular formula C10H10BrNOS and a molecular weight of 272.17 g/mol. Its IUPAC name is N-[(4-bromothiophen-2-yl)methyl]-N-methylbut-2-ynamide.

Molecular Properties

Compound NameN-[(4-bromothiophen-2-yl)methyl]-N-methylbut-2-ynamide
PubChem CID107987924
Molecular FormulaC10H10BrNOS
Molecular Weight272.17 g/mol
Exact Mass270.97
IUPAC NameN-[(4-bromothiophen-2-yl)methyl]-N-methylbut-2-ynamide
SMILESCC#CC(=O)N(C)Cc1cc(Br)cs1
InChIInChI=1S/C10H10BrNOS/c1-3-4-10(13)12(2)6-9-5-8(11)7-14-9/h5,7H,6H2,1-2H3
InChIKeyYCESRXOCRWBLEY-UHFFFAOYSA-N
XLogP2.49
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.17
LogP ≤ 52.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-[(4-bromothiophen-2-yl)methyl]-N-methyl-3-phenylprop-2-ynamide
CID 54984428
1-[(4-bromothiophen-2-yl)methyl]-1-methylurea
CID 61059409
2-bromo-N-[(4-bromothiophen-2-yl)methyl]-N,2-dimethylpropanamide
CID 114328199
2-[[(4-bromothiophen-2-yl)methyl-methylcarbamoyl]-methylamino]acetic acid
CID 54984285
1-(4-aminophenyl)-N-[(4-bromothiophen-2-yl)methyl]-N-methylcyclopropane-1-carboxamide
CID 115913456
5-amino-N-[(4-bromothiophen-2-yl)methyl]-2-(dimethylamino)-N-methylbenzamide
CID 61109086
(2E,4E)-N-[(4-bromothiophen-2-yl)methyl]-N-methylhexa-2,4-dienamide
CID 55028857
4-[(4-bromothiophen-2-yl)methyl-methylcarbamoyl]benzoic acid
CID 60971340
N-[(4-bromothiophen-2-yl)methyl]-N-methyl-3-methylsulfanylpropanamide
CID 55028858
3-amino-N-[(4-bromothiophen-2-yl)methyl]-N,2-dimethylpropanamide
CID 62670361
3-amino-N-[(4-bromothiophen-2-yl)methyl]-N-methylbutanamide
CID 60947450
4-[(4-bromothiophen-2-yl)methyl-methylamino]-3-methyl-4-oxobutanoic acid
CID 115164633

Frequently Asked Questions

What is the IUPAC name of N-[(4-bromothiophen-2-yl)methyl]-N-methylbut-2-ynamide?
The IUPAC name of N-[(4-bromothiophen-2-yl)methyl]-N-methylbut-2-ynamide (CID 107987924) is N-[(4-bromothiophen-2-yl)methyl]-N-methylbut-2-ynamide.
What is the SMILES notation for N-[(4-bromothiophen-2-yl)methyl]-N-methylbut-2-ynamide?
The canonical SMILES for N-[(4-bromothiophen-2-yl)methyl]-N-methylbut-2-ynamide is CC#CC(=O)N(C)Cc1cc(Br)cs1.
What is the InChIKey of N-[(4-bromothiophen-2-yl)methyl]-N-methylbut-2-ynamide?
The InChIKey is YCESRXOCRWBLEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10BrNOS/c1-3-4-10(13)12(2)6-9-5-8(11)7-14-9/h5,7H,6H2,1-2H3.
What are the key properties of N-[(4-bromothiophen-2-yl)methyl]-N-methylbut-2-ynamide?
N-[(4-bromothiophen-2-yl)methyl]-N-methylbut-2-ynamide has a molecular weight of 272.17 g/mol, XLogP of 2.49, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-bromothiophen-2-yl)methyl]-N-methylbut-2-ynamide is sourced from PubChem (CID 107987924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).