2-[[(5-bromothiophen-3-yl)methyl-methylcarbamoyl]amino]-2-thiophen-2-ylacetic acid

C13H13BrN2O3S2 — CID 115285378

IUPAC2-[[(5-bromothiophen-3-yl)methyl-methylcarbamoyl]amino]-2-thiophen-2-ylacetic acid
SMILESCN(Cc1csc(Br)c1)C(=O)NC(C(=O)O)c1cccs1
InChIInChI=1S/C13H13BrN2O3S2/c1-16(6-8-5-10(14)21-7-8)13(19)15-11(12(17)18)9-3-2-4-20-9/h2-5,7,11H,6H2,1H3,(H,15,19)(H,17,18)
InChIKeyFKLPRTMLGJYXSH-UHFFFAOYSA-N
MW389.30 g/mol
LogP3.54
Rot. Bonds5

About 2-[[(5-bromothiophen-3-yl)methyl-methylcarbamoyl]amino]-2-thiophen-2-ylacetic acid

2-[[(5-bromothiophen-3-yl)methyl-methylcarbamoyl]amino]-2-thiophen-2-ylacetic acid (PubChem CID 115285378) has the molecular formula C13H13BrN2O3S2 and a molecular weight of 389.30 g/mol. Its IUPAC name is 2-[[(5-bromothiophen-3-yl)methyl-methylcarbamoyl]amino]-2-thiophen-2-ylacetic acid.

Molecular Properties

Compound Name2-[[(5-bromothiophen-3-yl)methyl-methylcarbamoyl]amino]-2-thiophen-2-ylacetic acid
PubChem CID115285378
Molecular FormulaC13H13BrN2O3S2
Molecular Weight389.30 g/mol
Exact Mass387.96
IUPAC Name2-[[(5-bromothiophen-3-yl)methyl-methylcarbamoyl]amino]-2-thiophen-2-ylacetic acid
SMILESCN(Cc1csc(Br)c1)C(=O)NC(C(=O)O)c1cccs1
InChIInChI=1S/C13H13BrN2O3S2/c1-16(6-8-5-10(14)21-7-8)13(19)15-11(12(17)18)9-3-2-4-20-9/h2-5,7,11H,6H2,1H3,(H,15,19)(H,17,18)
InChIKeyFKLPRTMLGJYXSH-UHFFFAOYSA-N
XLogP3.54
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.30
LogP ≤ 53.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[[2-hydroxyethyl(methyl)carbamoyl]amino]-2-thiophen-2-ylacetic acid
CID 115285276
1-[(5-bromothiophen-3-yl)methyl]-1-methyl-3-phenylurea
CID 47390277
(2R)-4-amino-2-[[(5-bromothiophen-3-yl)methyl-methylcarbamoyl]amino]-4-oxobutanoic acid
CID 107826989
2-[[methyl-[2-methyl-3-(methylamino)-3-oxopropyl]carbamoyl]amino]-2-thiophen-2-ylacetic acid
CID 106917229
2-[[[(5-bromothiophen-3-yl)methyl-methylcarbamoyl]amino]methyl]butanoic acid
CID 65221363
2-[[methyl(pentan-3-yl)carbamoyl]amino]-2-thiophen-2-ylacetic acid
CID 115285250
2-[[(5-bromothiophen-3-yl)methyl-methylcarbamoyl]amino]-2-ethylbutanoic acid
CID 79804487
3-(3-aminophenyl)-1-[(5-bromothiophen-3-yl)methyl]-1-methylurea
CID 54986825
N-[3-[(5-bromothiophen-3-yl)methyl-methylamino]-3-oxopropyl]thiophene-2-carboxamide
CID 86839463
2-[[ethyl(propyl)carbamoyl]amino]-2-thiophen-2-ylacetic acid
CID 113278882
ethyl 2-[[(5-bromothiophen-3-yl)methyl-methylcarbamoyl]amino]acetate
CID 47390511
2-(dimethylaminocarbamoylamino)-2-thiophen-2-ylacetic acid
CID 54530029

Frequently Asked Questions

What is the IUPAC name of 2-[[(5-bromothiophen-3-yl)methyl-methylcarbamoyl]amino]-2-thiophen-2-ylacetic acid?
The IUPAC name of 2-[[(5-bromothiophen-3-yl)methyl-methylcarbamoyl]amino]-2-thiophen-2-ylacetic acid (CID 115285378) is 2-[[(5-bromothiophen-3-yl)methyl-methylcarbamoyl]amino]-2-thiophen-2-ylacetic acid.
What is the SMILES notation for 2-[[(5-bromothiophen-3-yl)methyl-methylcarbamoyl]amino]-2-thiophen-2-ylacetic acid?
The canonical SMILES for 2-[[(5-bromothiophen-3-yl)methyl-methylcarbamoyl]amino]-2-thiophen-2-ylacetic acid is CN(Cc1csc(Br)c1)C(=O)NC(C(=O)O)c1cccs1.
What is the InChIKey of 2-[[(5-bromothiophen-3-yl)methyl-methylcarbamoyl]amino]-2-thiophen-2-ylacetic acid?
The InChIKey is FKLPRTMLGJYXSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BrN2O3S2/c1-16(6-8-5-10(14)21-7-8)13(19)15-11(12(17)18)9-3-2-4-20-9/h2-5,7,11H,6H2,1H3,(H,15,19)(H,17,18).
What are the key properties of 2-[[(5-bromothiophen-3-yl)methyl-methylcarbamoyl]amino]-2-thiophen-2-ylacetic acid?
2-[[(5-bromothiophen-3-yl)methyl-methylcarbamoyl]amino]-2-thiophen-2-ylacetic acid has a molecular weight of 389.30 g/mol, XLogP of 3.54, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(5-bromothiophen-3-yl)methyl-methylcarbamoyl]amino]-2-thiophen-2-ylacetic acid is sourced from PubChem (CID 115285378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).