[1-[(5-bromo-2-carbamoylthiophen-3-yl)amino]-1-oxobutan-2-yl]carbamic acid

C10H12BrN3O4S — CID 146371622

IUPAC[1-[(5-bromo-2-carbamoylthiophen-3-yl)amino]-1-oxobutan-2-yl]carbamic acid
SMILESCCC(NC(=O)O)C(=O)Nc1cc(Br)sc1C(N)=O
InChIInChI=1S/C10H12BrN3O4S/c1-2-4(14-10(17)18)9(16)13-5-3-6(11)19-7(5)8(12)15/h3-4,14H,2H2,1H3,(H2,12,15)(H,13,16)(H,17,18)
InChIKeyOMCUBSQOGRIGBE-UHFFFAOYSA-N
MW350.19 g/mol
LogP1.59
Rot. Bonds5

About [1-[(5-bromo-2-carbamoylthiophen-3-yl)amino]-1-oxobutan-2-yl]carbamic acid

[1-[(5-bromo-2-carbamoylthiophen-3-yl)amino]-1-oxobutan-2-yl]carbamic acid (PubChem CID 146371622) has the molecular formula C10H12BrN3O4S and a molecular weight of 350.19 g/mol. Its IUPAC name is [1-[(5-bromo-2-carbamoylthiophen-3-yl)amino]-1-oxobutan-2-yl]carbamic acid.

Molecular Properties

Compound Name[1-[(5-bromo-2-carbamoylthiophen-3-yl)amino]-1-oxobutan-2-yl]carbamic acid
PubChem CID146371622
Molecular FormulaC10H12BrN3O4S
Molecular Weight350.19 g/mol
Exact Mass348.97
IUPAC Name[1-[(5-bromo-2-carbamoylthiophen-3-yl)amino]-1-oxobutan-2-yl]carbamic acid
SMILESCCC(NC(=O)O)C(=O)Nc1cc(Br)sc1C(N)=O
InChIInChI=1S/C10H12BrN3O4S/c1-2-4(14-10(17)18)9(16)13-5-3-6(11)19-7(5)8(12)15/h3-4,14H,2H2,1H3,(H2,12,15)(H,13,16)(H,17,18)
InChIKeyOMCUBSQOGRIGBE-UHFFFAOYSA-N
XLogP1.59
TPSA121.52 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.19
LogP ≤ 51.59
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl N-[(2S)-1-[(5-bromo-2-carbamoylthiophen-3-yl)amino]-1-oxobutan-2-yl]carbamate
CID 142482231
3-acetamido-5-bromothiophene-2-carboxylic acid
CID 82364950
5-tert-butyl-3-[(2,2-dichloroacetyl)amino]thiophene-2-carboxamide
CID 2807836
2-[(5-bromo-4-methylthiophene-2-carbonyl)amino]butanoic acid
CID 79981900
(2R)-2-[(5-bromo-4-methylthiophene-2-carbonyl)amino]butanoic acid
CID 79981541
tert-butyl N-[1-(2-carbamoylanilino)-1-oxobutan-2-yl]carbamate
CID 123620758
(2S)-2-[(2-bromo-5-methylphenyl)carbamoylamino]butanoic acid
CID 82766171
N-(4-bromo-2-methylphenyl)-2-methylbutanediamide
CID 82124667
2-(5-bromo-2-carbamoylanilino)butanoic acid
CID 114900890
5-bromo-3-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]thiophene-2-carboxylic acid;propane
CID 142482224
5-bromo-3-[(2-ethoxy-2-oxoethyl)carbamoyl]thiophene-2-carboxylic acid
CID 141154699
2-[(4-bromo-2-chlorophenyl)carbamoylamino]butanoic acid
CID 61195408

Frequently Asked Questions

What is the IUPAC name of [1-[(5-bromo-2-carbamoylthiophen-3-yl)amino]-1-oxobutan-2-yl]carbamic acid?
The IUPAC name of [1-[(5-bromo-2-carbamoylthiophen-3-yl)amino]-1-oxobutan-2-yl]carbamic acid (CID 146371622) is [1-[(5-bromo-2-carbamoylthiophen-3-yl)amino]-1-oxobutan-2-yl]carbamic acid.
What is the SMILES notation for [1-[(5-bromo-2-carbamoylthiophen-3-yl)amino]-1-oxobutan-2-yl]carbamic acid?
The canonical SMILES for [1-[(5-bromo-2-carbamoylthiophen-3-yl)amino]-1-oxobutan-2-yl]carbamic acid is CCC(NC(=O)O)C(=O)Nc1cc(Br)sc1C(N)=O.
What is the InChIKey of [1-[(5-bromo-2-carbamoylthiophen-3-yl)amino]-1-oxobutan-2-yl]carbamic acid?
The InChIKey is OMCUBSQOGRIGBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12BrN3O4S/c1-2-4(14-10(17)18)9(16)13-5-3-6(11)19-7(5)8(12)15/h3-4,14H,2H2,1H3,(H2,12,15)(H,13,16)(H,17,18).
What are the key properties of [1-[(5-bromo-2-carbamoylthiophen-3-yl)amino]-1-oxobutan-2-yl]carbamic acid?
[1-[(5-bromo-2-carbamoylthiophen-3-yl)amino]-1-oxobutan-2-yl]carbamic acid has a molecular weight of 350.19 g/mol, XLogP of 1.59, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(5-bromo-2-carbamoylthiophen-3-yl)amino]-1-oxobutan-2-yl]carbamic acid is sourced from PubChem (CID 146371622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).