methyl 3-[(5-bromofuran-2-carbonyl)amino]-3-thiophen-2-ylpropanoate

C13H12BrNO4S — CID 46515294

IUPACmethyl 3-[(5-bromofuran-2-carbonyl)amino]-3-thiophen-2-ylpropanoate
SMILESCOC(=O)CC(NC(=O)c1ccc(Br)o1)c1cccs1
InChIInChI=1S/C13H12BrNO4S/c1-18-12(16)7-8(10-3-2-6-20-10)15-13(17)9-4-5-11(14)19-9/h2-6,8H,7H2,1H3,(H,15,17)
InChIKeyKGFZRXWWDJSVGA-UHFFFAOYSA-N
MW358.21 g/mol
LogP3.14
Rot. Bonds5

About methyl 3-[(5-bromofuran-2-carbonyl)amino]-3-thiophen-2-ylpropanoate

methyl 3-[(5-bromofuran-2-carbonyl)amino]-3-thiophen-2-ylpropanoate (PubChem CID 46515294) has the molecular formula C13H12BrNO4S and a molecular weight of 358.21 g/mol. Its IUPAC name is methyl 3-[(5-bromofuran-2-carbonyl)amino]-3-thiophen-2-ylpropanoate.

Molecular Properties

Compound Namemethyl 3-[(5-bromofuran-2-carbonyl)amino]-3-thiophen-2-ylpropanoate
PubChem CID46515294
Molecular FormulaC13H12BrNO4S
Molecular Weight358.21 g/mol
Exact Mass356.97
IUPAC Namemethyl 3-[(5-bromofuran-2-carbonyl)amino]-3-thiophen-2-ylpropanoate
SMILESCOC(=O)CC(NC(=O)c1ccc(Br)o1)c1cccs1
InChIInChI=1S/C13H12BrNO4S/c1-18-12(16)7-8(10-3-2-6-20-10)15-13(17)9-4-5-11(14)19-9/h2-6,8H,7H2,1H3,(H,15,17)
InChIKeyKGFZRXWWDJSVGA-UHFFFAOYSA-N
XLogP3.14
TPSA68.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.21
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

5-bromo-N-(1-thiophen-2-ylbutyl)furan-2-carboxamide
CID 61380869
methyl 3-[(2-bromobenzoyl)amino]-3-thiophen-2-ylpropanoate
CID 42937932
methyl (3S)-3-[(5-bromofuran-2-carbonyl)amino]-3-(4-fluorophenyl)propanoate
CID 51967895
methyl 3-(2-bromopropanoylamino)-3-thiophen-2-ylpropanoate
CID 107903839
3-[(3-methoxy-3-oxo-1-thiophen-2-ylpropyl)amino]-2-methyl-3-oxopropanoic acid
CID 114897987
5-bromo-N-[2-oxo-2-[[(1S)-1-thiophen-2-ylethyl]amino]ethyl]furan-2-carboxamide
CID 41088369
methyl 3-[[2-(4-fluorophenyl)acetyl]amino]-3-thiophen-2-ylpropanoate
CID 47019230
methyl 3-[(2-chlorofuran-3-carbonyl)amino]-3-thiophen-2-ylpropanoate
CID 106686047
methyl 3-(2-bromobutanoylamino)-3-thiophen-2-ylpropanoate
CID 62855580
methyl 3-[(4-chloropyridine-3-carbonyl)amino]-3-thiophen-2-ylpropanoate
CID 81229017
methyl 3-[(4-ethoxybenzoyl)amino]-3-thiophen-2-ylpropanoate
CID 51112274
methyl 3-[(3-chloropyridine-4-carbonyl)amino]-3-thiophen-2-ylpropanoate
CID 66482550

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(5-bromofuran-2-carbonyl)amino]-3-thiophen-2-ylpropanoate?
The IUPAC name of methyl 3-[(5-bromofuran-2-carbonyl)amino]-3-thiophen-2-ylpropanoate (CID 46515294) is methyl 3-[(5-bromofuran-2-carbonyl)amino]-3-thiophen-2-ylpropanoate.
What is the SMILES notation for methyl 3-[(5-bromofuran-2-carbonyl)amino]-3-thiophen-2-ylpropanoate?
The canonical SMILES for methyl 3-[(5-bromofuran-2-carbonyl)amino]-3-thiophen-2-ylpropanoate is COC(=O)CC(NC(=O)c1ccc(Br)o1)c1cccs1.
What is the InChIKey of methyl 3-[(5-bromofuran-2-carbonyl)amino]-3-thiophen-2-ylpropanoate?
The InChIKey is KGFZRXWWDJSVGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12BrNO4S/c1-18-12(16)7-8(10-3-2-6-20-10)15-13(17)9-4-5-11(14)19-9/h2-6,8H,7H2,1H3,(H,15,17).
What are the key properties of methyl 3-[(5-bromofuran-2-carbonyl)amino]-3-thiophen-2-ylpropanoate?
methyl 3-[(5-bromofuran-2-carbonyl)amino]-3-thiophen-2-ylpropanoate has a molecular weight of 358.21 g/mol, XLogP of 3.14, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(5-bromofuran-2-carbonyl)amino]-3-thiophen-2-ylpropanoate is sourced from PubChem (CID 46515294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).