3-[(5-bromothiophen-2-yl)methyl-ethylcarbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid

C14H18BrNO3S — CID 64837122

IUPAC3-[(5-bromothiophen-2-yl)methyl-ethylcarbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid
SMILESCCN(Cc1ccc(Br)s1)C(=O)C1C(C(=O)O)C1(C)C
InChIInChI=1S/C14H18BrNO3S/c1-4-16(7-8-5-6-9(15)20-8)12(17)10-11(13(18)19)14(10,2)3/h5-6,10-11H,4,7H2,1-3H3,(H,18,19)
InChIKeyWSFPLAILZFFHGT-UHFFFAOYSA-N
MW360.27 g/mol
LogP3.22
Rot. Bonds5

About 3-[(5-bromothiophen-2-yl)methyl-ethylcarbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid

3-[(5-bromothiophen-2-yl)methyl-ethylcarbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid (PubChem CID 64837122) has the molecular formula C14H18BrNO3S and a molecular weight of 360.27 g/mol. Its IUPAC name is 3-[(5-bromothiophen-2-yl)methyl-ethylcarbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name3-[(5-bromothiophen-2-yl)methyl-ethylcarbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid
PubChem CID64837122
Molecular FormulaC14H18BrNO3S
Molecular Weight360.27 g/mol
Exact Mass359.02
IUPAC Name3-[(5-bromothiophen-2-yl)methyl-ethylcarbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid
SMILESCCN(Cc1ccc(Br)s1)C(=O)C1C(C(=O)O)C1(C)C
InChIInChI=1S/C14H18BrNO3S/c1-4-16(7-8-5-6-9(15)20-8)12(17)10-11(13(18)19)14(10,2)3/h5-6,10-11H,4,7H2,1-3H3,(H,18,19)
InChIKeyWSFPLAILZFFHGT-UHFFFAOYSA-N
XLogP3.22
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.27
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

cis-(1S,2R)-2-[(5-bromothiophen-2-yl)methyl-ethylcarbamoyl]cyclopropane-1-carboxylic acid
CID 93377066
3-[(5-bromothiophen-2-yl)methylcarbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid
CID 64835040
4-[(5-bromothiophen-2-yl)methyl-ethylamino]-2,3-dimethyl-4-oxobutanoic acid
CID 103497542
2-amino-N-[(5-bromothiophen-2-yl)methyl]-N-ethylbutanamide
CID 60938199
2-amino-N-[(5-bromothiophen-2-yl)methyl]-N-ethyl-2-phenylacetamide
CID 60937692
(2S)-N-[(5-bromothiophen-2-yl)methyl]-N-ethylpyrrolidine-2-carboxamide
CID 61164827
2-amino-N-[(5-bromothiophen-2-yl)methyl]-N-ethyl-1-methylcyclopentane-1-carboxamide
CID 82763927
5-[(5-bromothiophen-2-yl)methyl-ethylamino]-5-oxopentanoic acid
CID 54874919
3,5-dibromo-N-[(5-bromothiophen-2-yl)methyl]-N-ethylbenzamide
CID 107980280
2-[2-[(5-bromothiophen-2-yl)methyl-ethylamino]-2-oxoethoxy]acetic acid
CID 61328257
4-amino-N-[(5-bromothiophen-2-yl)methyl]-N-ethyl-3-methylbenzamide
CID 60938086
2-(1-aminocyclopentyl)-N-[(5-bromothiophen-2-yl)methyl]-N-ethylacetamide
CID 64685075

Frequently Asked Questions

What is the IUPAC name of 3-[(5-bromothiophen-2-yl)methyl-ethylcarbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid?
The IUPAC name of 3-[(5-bromothiophen-2-yl)methyl-ethylcarbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid (CID 64837122) is 3-[(5-bromothiophen-2-yl)methyl-ethylcarbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid.
What is the SMILES notation for 3-[(5-bromothiophen-2-yl)methyl-ethylcarbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid?
The canonical SMILES for 3-[(5-bromothiophen-2-yl)methyl-ethylcarbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid is CCN(Cc1ccc(Br)s1)C(=O)C1C(C(=O)O)C1(C)C.
What is the InChIKey of 3-[(5-bromothiophen-2-yl)methyl-ethylcarbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid?
The InChIKey is WSFPLAILZFFHGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BrNO3S/c1-4-16(7-8-5-6-9(15)20-8)12(17)10-11(13(18)19)14(10,2)3/h5-6,10-11H,4,7H2,1-3H3,(H,18,19).
What are the key properties of 3-[(5-bromothiophen-2-yl)methyl-ethylcarbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid?
3-[(5-bromothiophen-2-yl)methyl-ethylcarbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid has a molecular weight of 360.27 g/mol, XLogP of 3.22, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-bromothiophen-2-yl)methyl-ethylcarbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid is sourced from PubChem (CID 64837122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).