3-[(4-bromo-3-chlorobenzoyl)amino]-3-thiophen-2-ylpropanoic acid

C14H11BrClNO3S — CID 81295751

IUPAC3-[(4-bromo-3-chlorobenzoyl)amino]-3-thiophen-2-ylpropanoic acid
SMILESO=C(O)CC(NC(=O)c1ccc(Br)c(Cl)c1)c1cccs1
InChIInChI=1S/C14H11BrClNO3S/c15-9-4-3-8(6-10(9)16)14(20)17-11(7-13(18)19)12-2-1-5-21-12/h1-6,11H,7H2,(H,17,20)(H,18,19)
InChIKeyXNNDMGSBQZTQPZ-UHFFFAOYSA-N
MW388.67 g/mol
LogP4.11
Rot. Bonds5

About 3-[(4-bromo-3-chlorobenzoyl)amino]-3-thiophen-2-ylpropanoic acid

3-[(4-bromo-3-chlorobenzoyl)amino]-3-thiophen-2-ylpropanoic acid (PubChem CID 81295751) has the molecular formula C14H11BrClNO3S and a molecular weight of 388.67 g/mol. Its IUPAC name is 3-[(4-bromo-3-chlorobenzoyl)amino]-3-thiophen-2-ylpropanoic acid.

Molecular Properties

Compound Name3-[(4-bromo-3-chlorobenzoyl)amino]-3-thiophen-2-ylpropanoic acid
PubChem CID81295751
Molecular FormulaC14H11BrClNO3S
Molecular Weight388.67 g/mol
Exact Mass386.93
IUPAC Name3-[(4-bromo-3-chlorobenzoyl)amino]-3-thiophen-2-ylpropanoic acid
SMILESO=C(O)CC(NC(=O)c1ccc(Br)c(Cl)c1)c1cccs1
InChIInChI=1S/C14H11BrClNO3S/c15-9-4-3-8(6-10(9)16)14(20)17-11(7-13(18)19)12-2-1-5-21-12/h1-6,11H,7H2,(H,17,20)(H,18,19)
InChIKeyXNNDMGSBQZTQPZ-UHFFFAOYSA-N
XLogP4.11
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.67
LogP ≤ 54.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-[(3-aminobenzoyl)amino]-3-thiophen-2-ylpropanoic acid
CID 43712134
2-[(3-bromo-4-chlorobenzoyl)amino]-2-thiophen-2-ylacetic acid
CID 107998044
3-[(2-oxo-1H-pyridine-4-carbonyl)amino]-3-thiophen-2-ylpropanoic acid
CID 106703085
3-[(5-iodothiophene-3-carbonyl)amino]-3-thiophen-2-ylpropanoic acid
CID 79693778
(3R)-3-(quinoline-6-carbonylamino)-3-thiophen-2-ylpropanoic acid
CID 97337209
3-[(3-chloropyridine-4-carbonyl)amino]-3-thiophen-2-ylpropanoic acid
CID 66482357
3-[(2-aminobenzoyl)amino]-3-thiophen-2-ylpropanoic acid
CID 61213668
3-[(2,6-dichloropyridine-3-carbonyl)amino]-3-thiophen-2-ylpropanoic acid
CID 106993309
4-bromo-3-chloro-N-(1-chloro-3-phenylpropan-2-yl)benzamide
CID 114300309
3-(2-chloropropanoylamino)-3-thiophen-2-ylpropanoic acid
CID 43700897
3-[(2-iodobenzoyl)amino]-3-thiophen-2-ylpropanoic acid
CID 45350832
3-bromo-4-chloro-N-[2-(dimethylamino)-2-thiophen-2-ylethyl]benzamide
CID 103841422

Frequently Asked Questions

What is the IUPAC name of 3-[(4-bromo-3-chlorobenzoyl)amino]-3-thiophen-2-ylpropanoic acid?
The IUPAC name of 3-[(4-bromo-3-chlorobenzoyl)amino]-3-thiophen-2-ylpropanoic acid (CID 81295751) is 3-[(4-bromo-3-chlorobenzoyl)amino]-3-thiophen-2-ylpropanoic acid.
What is the SMILES notation for 3-[(4-bromo-3-chlorobenzoyl)amino]-3-thiophen-2-ylpropanoic acid?
The canonical SMILES for 3-[(4-bromo-3-chlorobenzoyl)amino]-3-thiophen-2-ylpropanoic acid is O=C(O)CC(NC(=O)c1ccc(Br)c(Cl)c1)c1cccs1.
What is the InChIKey of 3-[(4-bromo-3-chlorobenzoyl)amino]-3-thiophen-2-ylpropanoic acid?
The InChIKey is XNNDMGSBQZTQPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11BrClNO3S/c15-9-4-3-8(6-10(9)16)14(20)17-11(7-13(18)19)12-2-1-5-21-12/h1-6,11H,7H2,(H,17,20)(H,18,19).
What are the key properties of 3-[(4-bromo-3-chlorobenzoyl)amino]-3-thiophen-2-ylpropanoic acid?
3-[(4-bromo-3-chlorobenzoyl)amino]-3-thiophen-2-ylpropanoic acid has a molecular weight of 388.67 g/mol, XLogP of 4.11, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-bromo-3-chlorobenzoyl)amino]-3-thiophen-2-ylpropanoic acid is sourced from PubChem (CID 81295751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).