[2-(5-bromothiophen-2-yl)-2-oxoethyl] 2-[(4-chlorobenzoyl)amino]-4-methylpentanoate

C19H19BrClNO4S — CID 4318846

IUPAC[2-(5-bromothiophen-2-yl)-2-oxoethyl] 2-[(4-chlorobenzoyl)amino]-4-methylpentanoate
SMILESCC(C)CC(NC(=O)c1ccc(Cl)cc1)C(=O)OCC(=O)c1ccc(Br)s1
InChIInChI=1S/C19H19BrClNO4S/c1-11(2)9-14(22-18(24)12-3-5-13(21)6-4-12)19(25)26-10-15(23)16-7-8-17(20)27-16/h3-8,11,14H,9-10H2,1-2H3,(H,22,24)
InChIKeyGLIGOHFPHOZRRW-UHFFFAOYSA-N
MW472.79 g/mol
LogP4.73
Rot. Bonds8

About [2-(5-bromothiophen-2-yl)-2-oxoethyl] 2-[(4-chlorobenzoyl)amino]-4-methylpentanoate

[2-(5-bromothiophen-2-yl)-2-oxoethyl] 2-[(4-chlorobenzoyl)amino]-4-methylpentanoate (PubChem CID 4318846) has the molecular formula C19H19BrClNO4S and a molecular weight of 472.79 g/mol. Its IUPAC name is [2-(5-bromothiophen-2-yl)-2-oxoethyl] 2-[(4-chlorobenzoyl)amino]-4-methylpentanoate.

Molecular Properties

Compound Name[2-(5-bromothiophen-2-yl)-2-oxoethyl] 2-[(4-chlorobenzoyl)amino]-4-methylpentanoate
PubChem CID4318846
Molecular FormulaC19H19BrClNO4S
Molecular Weight472.79 g/mol
Exact Mass470.99
IUPAC Name[2-(5-bromothiophen-2-yl)-2-oxoethyl] 2-[(4-chlorobenzoyl)amino]-4-methylpentanoate
SMILESCC(C)CC(NC(=O)c1ccc(Cl)cc1)C(=O)OCC(=O)c1ccc(Br)s1
InChIInChI=1S/C19H19BrClNO4S/c1-11(2)9-14(22-18(24)12-3-5-13(21)6-4-12)19(25)26-10-15(23)16-7-8-17(20)27-16/h3-8,11,14H,9-10H2,1-2H3,(H,22,24)
InChIKeyGLIGOHFPHOZRRW-UHFFFAOYSA-N
XLogP4.73
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.79
LogP ≤ 54.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [2-(5-bromothiophen-2-yl)-2-oxoethyl] 2-[(4-chlorobenzoyl)amino]-4-methylpentanoate with MolForge

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Related Compounds

(2-acetamido-2-oxoethyl) (2R)-2-[(4-chlorobenzoyl)amino]-4-methylpentanoate
CID 2128639
[2-oxo-2-(propan-2-ylcarbamoylamino)ethyl] (2R)-2-[(4-chlorobenzoyl)amino]-4-methylpentanoate
CID 7648812
[2-(methylcarbamoylamino)-2-oxoethyl] (2R)-2-[(4-chlorobenzoyl)amino]-4-methylpentanoate
CID 7351586
benzyl (2S)-2-[(4-chlorobenzoyl)amino]-4-methylpentanoate
CID 7351613
3-cyanopropyl 2-[(4-chlorobenzoyl)amino]-4-methylpentanoate
CID 55355112
(6-chloro-3-pyridinyl)methyl 2-[(4-chlorobenzoyl)amino]-4-methylpentanoate
CID 43049522
[(1R)-1-cyanoethyl] (2S)-2-[(4-chlorobenzoyl)amino]-4-methylpentanoate
CID 7648864
[2-(2,4-difluoroanilino)-2-oxoethyl] 2-[(4-chlorobenzoyl)amino]-4-methylpentanoate
CID 42965752
[2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] (2S)-2-[(4-chlorobenzoyl)amino]-4-methylpentanoate
CID 2417931
(2-chloro-6-fluorophenyl)methyl (2S)-2-[(4-chlorobenzoyl)amino]-4-methylpentanoate
CID 7351617
[2-[(2,5-dimethylpyrazol-3-yl)amino]-2-oxoethyl] 2-[(4-chlorobenzoyl)amino]-4-methylpentanoate
CID 55464340
[2-[2-(difluoromethoxy)anilino]-2-oxoethyl] 2-[(4-chlorobenzoyl)amino]-4-methylpentanoate
CID 42965779

Frequently Asked Questions

What is the IUPAC name of [2-(5-bromothiophen-2-yl)-2-oxoethyl] 2-[(4-chlorobenzoyl)amino]-4-methylpentanoate?
The IUPAC name of [2-(5-bromothiophen-2-yl)-2-oxoethyl] 2-[(4-chlorobenzoyl)amino]-4-methylpentanoate (CID 4318846) is [2-(5-bromothiophen-2-yl)-2-oxoethyl] 2-[(4-chlorobenzoyl)amino]-4-methylpentanoate.
What is the SMILES notation for [2-(5-bromothiophen-2-yl)-2-oxoethyl] 2-[(4-chlorobenzoyl)amino]-4-methylpentanoate?
The canonical SMILES for [2-(5-bromothiophen-2-yl)-2-oxoethyl] 2-[(4-chlorobenzoyl)amino]-4-methylpentanoate is CC(C)CC(NC(=O)c1ccc(Cl)cc1)C(=O)OCC(=O)c1ccc(Br)s1.
What is the InChIKey of [2-(5-bromothiophen-2-yl)-2-oxoethyl] 2-[(4-chlorobenzoyl)amino]-4-methylpentanoate?
The InChIKey is GLIGOHFPHOZRRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19BrClNO4S/c1-11(2)9-14(22-18(24)12-3-5-13(21)6-4-12)19(25)26-10-15(23)16-7-8-17(20)27-16/h3-8,11,14H,9-10H2,1-2H3,(H,22,24).
What are the key properties of [2-(5-bromothiophen-2-yl)-2-oxoethyl] 2-[(4-chlorobenzoyl)amino]-4-methylpentanoate?
[2-(5-bromothiophen-2-yl)-2-oxoethyl] 2-[(4-chlorobenzoyl)amino]-4-methylpentanoate has a molecular weight of 472.79 g/mol, XLogP of 4.73, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(5-bromothiophen-2-yl)-2-oxoethyl] 2-[(4-chlorobenzoyl)amino]-4-methylpentanoate is sourced from PubChem (CID 4318846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).