methyl 3-[(2-bromobenzoyl)amino]-3-thiophen-2-ylpropanoate

C15H14BrNO3S — CID 42937932

IUPACmethyl 3-[(2-bromobenzoyl)amino]-3-thiophen-2-ylpropanoate
SMILESCOC(=O)CC(NC(=O)c1ccccc1Br)c1cccs1
InChIInChI=1S/C15H14BrNO3S/c1-20-14(18)9-12(13-7-4-8-21-13)17-15(19)10-5-2-3-6-11(10)16/h2-8,12H,9H2,1H3,(H,17,19)
InChIKeyXJYJNRMQDKMBRJ-UHFFFAOYSA-N
MW368.25 g/mol
LogP3.54
Rot. Bonds5

About methyl 3-[(2-bromobenzoyl)amino]-3-thiophen-2-ylpropanoate

methyl 3-[(2-bromobenzoyl)amino]-3-thiophen-2-ylpropanoate (PubChem CID 42937932) has the molecular formula C15H14BrNO3S and a molecular weight of 368.25 g/mol. Its IUPAC name is methyl 3-[(2-bromobenzoyl)amino]-3-thiophen-2-ylpropanoate.

Molecular Properties

Compound Namemethyl 3-[(2-bromobenzoyl)amino]-3-thiophen-2-ylpropanoate
PubChem CID42937932
Molecular FormulaC15H14BrNO3S
Molecular Weight368.25 g/mol
Exact Mass366.99
IUPAC Namemethyl 3-[(2-bromobenzoyl)amino]-3-thiophen-2-ylpropanoate
SMILESCOC(=O)CC(NC(=O)c1ccccc1Br)c1cccs1
InChIInChI=1S/C15H14BrNO3S/c1-20-14(18)9-12(13-7-4-8-21-13)17-15(19)10-5-2-3-6-11(10)16/h2-8,12H,9H2,1H3,(H,17,19)
InChIKeyXJYJNRMQDKMBRJ-UHFFFAOYSA-N
XLogP3.54
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.25
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 3-[(5-bromofuran-2-carbonyl)amino]-3-thiophen-2-ylpropanoate
CID 46515294
methyl 3-[(2-bromobenzoyl)amino]-3-(2-chlorophenyl)propanoate
CID 51256783
methyl 3-[(2-bromophenyl)methylamino]-3-thiophen-2-ylpropanoate
CID 43724993
methyl 3-[(2-chlorofuran-3-carbonyl)amino]-3-thiophen-2-ylpropanoate
CID 106686047
methyl 3-(2-bromopropanoylamino)-3-thiophen-2-ylpropanoate
CID 107903839
methyl 3-[(4-chloropyridine-3-carbonyl)amino]-3-thiophen-2-ylpropanoate
CID 81229017
methyl 3-[(3-chloropyridine-4-carbonyl)amino]-3-thiophen-2-ylpropanoate
CID 66482550
methyl 3-(2-bromobutanoylamino)-3-thiophen-2-ylpropanoate
CID 62855580
3-[(2-iodobenzoyl)amino]-3-thiophen-2-ylpropanoic acid
CID 45350832
3-[(2-aminobenzoyl)amino]-3-thiophen-2-ylpropanoic acid
CID 61213668
2-bromo-N-(4-hydroxy-4-thiophen-2-ylbutan-2-yl)benzamide
CID 71910995
methyl 3-[(4-ethoxybenzoyl)amino]-3-thiophen-2-ylpropanoate
CID 51112274

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(2-bromobenzoyl)amino]-3-thiophen-2-ylpropanoate?
The IUPAC name of methyl 3-[(2-bromobenzoyl)amino]-3-thiophen-2-ylpropanoate (CID 42937932) is methyl 3-[(2-bromobenzoyl)amino]-3-thiophen-2-ylpropanoate.
What is the SMILES notation for methyl 3-[(2-bromobenzoyl)amino]-3-thiophen-2-ylpropanoate?
The canonical SMILES for methyl 3-[(2-bromobenzoyl)amino]-3-thiophen-2-ylpropanoate is COC(=O)CC(NC(=O)c1ccccc1Br)c1cccs1.
What is the InChIKey of methyl 3-[(2-bromobenzoyl)amino]-3-thiophen-2-ylpropanoate?
The InChIKey is XJYJNRMQDKMBRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14BrNO3S/c1-20-14(18)9-12(13-7-4-8-21-13)17-15(19)10-5-2-3-6-11(10)16/h2-8,12H,9H2,1H3,(H,17,19).
What are the key properties of methyl 3-[(2-bromobenzoyl)amino]-3-thiophen-2-ylpropanoate?
methyl 3-[(2-bromobenzoyl)amino]-3-thiophen-2-ylpropanoate has a molecular weight of 368.25 g/mol, XLogP of 3.54, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(2-bromobenzoyl)amino]-3-thiophen-2-ylpropanoate is sourced from PubChem (CID 42937932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).