ethyl 2-[[(5-bromothiophen-3-yl)methyl-methylcarbamoyl]amino]acetate

C11H15BrN2O3S — CID 47390511

IUPACethyl 2-[[(5-bromothiophen-3-yl)methyl-methylcarbamoyl]amino]acetate
SMILESCCOC(=O)CNC(=O)N(C)Cc1csc(Br)c1
InChIInChI=1S/C11H15BrN2O3S/c1-3-17-10(15)5-13-11(16)14(2)6-8-4-9(12)18-7-8/h4,7H,3,5-6H2,1-2H3,(H,13,16)
InChIKeyJQCQIBFXYQBCIM-UHFFFAOYSA-N
MW335.22 g/mol
LogP2.22
Rot. Bonds5

About ethyl 2-[[(5-bromothiophen-3-yl)methyl-methylcarbamoyl]amino]acetate

ethyl 2-[[(5-bromothiophen-3-yl)methyl-methylcarbamoyl]amino]acetate (PubChem CID 47390511) has the molecular formula C11H15BrN2O3S and a molecular weight of 335.22 g/mol. Its IUPAC name is ethyl 2-[[(5-bromothiophen-3-yl)methyl-methylcarbamoyl]amino]acetate.

Molecular Properties

Compound Nameethyl 2-[[(5-bromothiophen-3-yl)methyl-methylcarbamoyl]amino]acetate
PubChem CID47390511
Molecular FormulaC11H15BrN2O3S
Molecular Weight335.22 g/mol
Exact Mass334.00
IUPAC Nameethyl 2-[[(5-bromothiophen-3-yl)methyl-methylcarbamoyl]amino]acetate
SMILESCCOC(=O)CNC(=O)N(C)Cc1csc(Br)c1
InChIInChI=1S/C11H15BrN2O3S/c1-3-17-10(15)5-13-11(16)14(2)6-8-4-9(12)18-7-8/h4,7H,3,5-6H2,1-2H3,(H,13,16)
InChIKeyJQCQIBFXYQBCIM-UHFFFAOYSA-N
XLogP2.22
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.22
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl N-[(5-bromothiophen-3-yl)methyl]-N-methylcarbamate
CID 61395355
2-[[[(5-bromothiophen-3-yl)methyl-methylcarbamoyl]amino]methyl]butanoic acid
CID 65221363
2-[[(5-bromothiophen-3-yl)methyl-methylcarbamoyl]amino]-2-ethylbutanoic acid
CID 79804487
N-[(5-bromothiophen-3-yl)methyl]-N-methylbutanamide
CID 61394592
ethyl 2-[[furan-3-ylmethyl(methyl)carbamoyl]amino]acetate
CID 47337990
N-[(5-bromothiophen-3-yl)methyl]-N,3-dimethylthiophene-2-carboxamide
CID 54984120
1-[(5-bromothiophen-3-yl)methyl]-1-methyl-3-phenylurea
CID 47390277
N-[(5-bromothiophen-3-yl)methyl]-2-(cyclopropylmethylamino)-N-methylacetamide;hydrochloride
CID 119742244
1-[(5-bromothiophen-3-yl)methyl]-3-(3,5-dichlorophenyl)-1-methylurea
CID 107653640
(2R)-4-amino-2-[[(5-bromothiophen-3-yl)methyl-methylcarbamoyl]amino]-4-oxobutanoic acid
CID 107826989
N-[(5-bromothiophen-3-yl)methyl]-N-methylnonanamide
CID 65426149
N-[(5-bromothiophen-3-yl)methyl]-3-methoxy-N-methylthiophene-2-carboxamide
CID 78945902

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[(5-bromothiophen-3-yl)methyl-methylcarbamoyl]amino]acetate?
The IUPAC name of ethyl 2-[[(5-bromothiophen-3-yl)methyl-methylcarbamoyl]amino]acetate (CID 47390511) is ethyl 2-[[(5-bromothiophen-3-yl)methyl-methylcarbamoyl]amino]acetate.
What is the SMILES notation for ethyl 2-[[(5-bromothiophen-3-yl)methyl-methylcarbamoyl]amino]acetate?
The canonical SMILES for ethyl 2-[[(5-bromothiophen-3-yl)methyl-methylcarbamoyl]amino]acetate is CCOC(=O)CNC(=O)N(C)Cc1csc(Br)c1.
What is the InChIKey of ethyl 2-[[(5-bromothiophen-3-yl)methyl-methylcarbamoyl]amino]acetate?
The InChIKey is JQCQIBFXYQBCIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15BrN2O3S/c1-3-17-10(15)5-13-11(16)14(2)6-8-4-9(12)18-7-8/h4,7H,3,5-6H2,1-2H3,(H,13,16).
What are the key properties of ethyl 2-[[(5-bromothiophen-3-yl)methyl-methylcarbamoyl]amino]acetate?
ethyl 2-[[(5-bromothiophen-3-yl)methyl-methylcarbamoyl]amino]acetate has a molecular weight of 335.22 g/mol, XLogP of 2.22, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[(5-bromothiophen-3-yl)methyl-methylcarbamoyl]amino]acetate is sourced from PubChem (CID 47390511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).