diethyl 2-[(5-bromothiophene-2-carbonyl)amino]pentanedioate

C14H18BrNO5S — CID 75164214

IUPACdiethyl 2-[(5-bromothiophene-2-carbonyl)amino]pentanedioate
SMILESCCOC(=O)CCC(NC(=O)c1ccc(Br)s1)C(=O)OCC
InChIInChI=1S/C14H18BrNO5S/c1-3-20-12(17)8-5-9(14(19)21-4-2)16-13(18)10-6-7-11(15)22-10/h6-7,9H,3-5,8H2,1-2H3,(H,16,18)
InChIKeyYFEKGSCGFBEBDU-UHFFFAOYSA-N
MW392.27 g/mol
LogP2.52
Rot. Bonds8

About diethyl 2-[(5-bromothiophene-2-carbonyl)amino]pentanedioate

diethyl 2-[(5-bromothiophene-2-carbonyl)amino]pentanedioate (PubChem CID 75164214) has the molecular formula C14H18BrNO5S and a molecular weight of 392.27 g/mol. Its IUPAC name is diethyl 2-[(5-bromothiophene-2-carbonyl)amino]pentanedioate.

Molecular Properties

Compound Namediethyl 2-[(5-bromothiophene-2-carbonyl)amino]pentanedioate
PubChem CID75164214
Molecular FormulaC14H18BrNO5S
Molecular Weight392.27 g/mol
Exact Mass391.01
IUPAC Namediethyl 2-[(5-bromothiophene-2-carbonyl)amino]pentanedioate
SMILESCCOC(=O)CCC(NC(=O)c1ccc(Br)s1)C(=O)OCC
InChIInChI=1S/C14H18BrNO5S/c1-3-20-12(17)8-5-9(14(19)21-4-2)16-13(18)10-6-7-11(15)22-10/h6-7,9H,3-5,8H2,1-2H3,(H,16,18)
InChIKeyYFEKGSCGFBEBDU-UHFFFAOYSA-N
XLogP2.52
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.27
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

diethyl (2S)-2-[(5-aminothiophene-2-carbonyl)amino]pentanedioate
CID 10087888
diethyl 2-[[5-(methylamino)thiophene-2-carbonyl]amino]pentanedioate
CID 14842194
diethyl (2R)-2-[(2-bromo-1,3-thiazole-4-carbonyl)amino]pentanedioate
CID 70110304
diethyl (2S)-2-[(4-amino-3-methylbenzoyl)amino]pentanedioate
CID 14986741
5-amino-2-[(5-bromothiophene-2-carbonyl)amino]-5-oxopentanoic acid
CID 43176070
diethyl 2-[(6-bromopyridine-3-carbonyl)amino]pentanedioate
CID 123619721
ethyl 3-[[2-[(5-bromothiophene-2-carbonyl)amino]acetyl]amino]propanoate
CID 49493293
diethyl (2S)-2-[(4-formylbenzoyl)amino]pentanedioate
CID 13345227
(2S)-2-[(4,5-dibromothiophene-2-carbonyl)amino]-5-ethoxy-5-oxopentanoic acid
CID 107039281
2-[(5-bromothiophene-2-carbonyl)amino]-4-methoxybutanoic acid
CID 62478929
diethyl (2S)-2-[[4-[ethoxycarbonyl(methyl)amino]benzoyl]amino]pentanedioate
CID 67876954
diethyl (2S)-2-[[2-(methylamino)benzoyl]amino]pentanedioate
CID 70540033

Frequently Asked Questions

What is the IUPAC name of diethyl 2-[(5-bromothiophene-2-carbonyl)amino]pentanedioate?
The IUPAC name of diethyl 2-[(5-bromothiophene-2-carbonyl)amino]pentanedioate (CID 75164214) is diethyl 2-[(5-bromothiophene-2-carbonyl)amino]pentanedioate.
What is the SMILES notation for diethyl 2-[(5-bromothiophene-2-carbonyl)amino]pentanedioate?
The canonical SMILES for diethyl 2-[(5-bromothiophene-2-carbonyl)amino]pentanedioate is CCOC(=O)CCC(NC(=O)c1ccc(Br)s1)C(=O)OCC.
What is the InChIKey of diethyl 2-[(5-bromothiophene-2-carbonyl)amino]pentanedioate?
The InChIKey is YFEKGSCGFBEBDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BrNO5S/c1-3-20-12(17)8-5-9(14(19)21-4-2)16-13(18)10-6-7-11(15)22-10/h6-7,9H,3-5,8H2,1-2H3,(H,16,18).
What are the key properties of diethyl 2-[(5-bromothiophene-2-carbonyl)amino]pentanedioate?
diethyl 2-[(5-bromothiophene-2-carbonyl)amino]pentanedioate has a molecular weight of 392.27 g/mol, XLogP of 2.52, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[(5-bromothiophene-2-carbonyl)amino]pentanedioate is sourced from PubChem (CID 75164214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).