2-[2-(4-bromothiophen-2-yl)ethyl-methylcarbamoyl]cyclopropane-1-carboxylic acid

C12H14BrNO3S — CID 115165452

IUPAC2-[2-(4-bromothiophen-2-yl)ethyl-methylcarbamoyl]cyclopropane-1-carboxylic acid
SMILESCN(CCc1cc(Br)cs1)C(=O)C1CC1C(=O)O
InChIInChI=1S/C12H14BrNO3S/c1-14(3-2-8-4-7(13)6-18-8)11(15)9-5-10(9)12(16)17/h4,6,9-10H,2-3,5H2,1H3,(H,16,17)
InChIKeyNMFTYQFWOIUPIR-UHFFFAOYSA-N
MW332.22 g/mol
LogP2.23
Rot. Bonds5

About 2-[2-(4-bromothiophen-2-yl)ethyl-methylcarbamoyl]cyclopropane-1-carboxylic acid

2-[2-(4-bromothiophen-2-yl)ethyl-methylcarbamoyl]cyclopropane-1-carboxylic acid (PubChem CID 115165452) has the molecular formula C12H14BrNO3S and a molecular weight of 332.22 g/mol. Its IUPAC name is 2-[2-(4-bromothiophen-2-yl)ethyl-methylcarbamoyl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name2-[2-(4-bromothiophen-2-yl)ethyl-methylcarbamoyl]cyclopropane-1-carboxylic acid
PubChem CID115165452
Molecular FormulaC12H14BrNO3S
Molecular Weight332.22 g/mol
Exact Mass330.99
IUPAC Name2-[2-(4-bromothiophen-2-yl)ethyl-methylcarbamoyl]cyclopropane-1-carboxylic acid
SMILESCN(CCc1cc(Br)cs1)C(=O)C1CC1C(=O)O
InChIInChI=1S/C12H14BrNO3S/c1-14(3-2-8-4-7(13)6-18-8)11(15)9-5-10(9)12(16)17/h4,6,9-10H,2-3,5H2,1H3,(H,16,17)
InChIKeyNMFTYQFWOIUPIR-UHFFFAOYSA-N
XLogP2.23
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.22
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2-[2-(4-bromothiophen-2-yl)ethyl-methylcarbamoyl]cyclopropane-1-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[[(4-bromothiophen-2-yl)methyl-methylamino]methyl]cyclopropane-1-carboxylic acid
CID 115221598
2-amino-N-[2-(4-bromothiophen-2-yl)ethyl]-N-methylpropanamide
CID 115152569
N-[(4-bromothiophen-2-yl)methyl]-2-hydroxy-N-methylcyclopentane-1-carboxamide
CID 110015284
2-[2-(4-bromophenoxy)ethyl-methylcarbamoyl]cyclopropane-1-carboxylic acid
CID 60952814
N-[(4-bromothiophen-2-yl)methyl]-N,2-dimethyloxolane-3-carboxamide
CID 79760249
2-[2-(4-bromothiophen-2-yl)ethyl-methylamino]butanedioic acid
CID 115144485
4-amino-N-[(4-bromothiophen-2-yl)methyl]-N-methyloxolane-3-carboxamide
CID 66239265
cis-(1R,2S)-N-[(4-bromothiophen-2-yl)methyl]-N-methyl-2-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide
CID 95235294
4-[[(4-bromothiophen-2-yl)methyl-methylcarbamoyl]amino]oxolane-3-carboxylic acid
CID 66238763
2-[[(4-bromothiophen-2-yl)methyl-methylcarbamoyl]-methylamino]acetic acid
CID 54984285
N-[(4-bromothiophen-2-yl)methyl]-N-methyl-4-(methylamino)oxolane-3-carboxamide
CID 66267002
N-[2-(4-bromothiophen-2-yl)ethyl]-N-methyl-2-(methylaminomethyl)butanamide
CID 115188991

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-bromothiophen-2-yl)ethyl-methylcarbamoyl]cyclopropane-1-carboxylic acid?
The IUPAC name of 2-[2-(4-bromothiophen-2-yl)ethyl-methylcarbamoyl]cyclopropane-1-carboxylic acid (CID 115165452) is 2-[2-(4-bromothiophen-2-yl)ethyl-methylcarbamoyl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for 2-[2-(4-bromothiophen-2-yl)ethyl-methylcarbamoyl]cyclopropane-1-carboxylic acid?
The canonical SMILES for 2-[2-(4-bromothiophen-2-yl)ethyl-methylcarbamoyl]cyclopropane-1-carboxylic acid is CN(CCc1cc(Br)cs1)C(=O)C1CC1C(=O)O.
What is the InChIKey of 2-[2-(4-bromothiophen-2-yl)ethyl-methylcarbamoyl]cyclopropane-1-carboxylic acid?
The InChIKey is NMFTYQFWOIUPIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrNO3S/c1-14(3-2-8-4-7(13)6-18-8)11(15)9-5-10(9)12(16)17/h4,6,9-10H,2-3,5H2,1H3,(H,16,17).
What are the key properties of 2-[2-(4-bromothiophen-2-yl)ethyl-methylcarbamoyl]cyclopropane-1-carboxylic acid?
2-[2-(4-bromothiophen-2-yl)ethyl-methylcarbamoyl]cyclopropane-1-carboxylic acid has a molecular weight of 332.22 g/mol, XLogP of 2.23, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-bromothiophen-2-yl)ethyl-methylcarbamoyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 115165452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).