methyl 2-[(3-bromothiophene-2-carbonyl)amino]-4-methylpentanoate

C12H16BrNO3S — CID 47234037

IUPACmethyl 2-[(3-bromothiophene-2-carbonyl)amino]-4-methylpentanoate
SMILESCOC(=O)C(CC(C)C)NC(=O)c1sccc1Br
InChIInChI=1S/C12H16BrNO3S/c1-7(2)6-9(12(16)17-3)14-11(15)10-8(13)4-5-18-10/h4-5,7,9H,6H2,1-3H3,(H,14,15)
InChIKeyQAVBXDAMJSLWPQ-UHFFFAOYSA-N
MW334.24 g/mol
LogP2.83
Rot. Bonds5

About methyl 2-[(3-bromothiophene-2-carbonyl)amino]-4-methylpentanoate

methyl 2-[(3-bromothiophene-2-carbonyl)amino]-4-methylpentanoate (PubChem CID 47234037) has the molecular formula C12H16BrNO3S and a molecular weight of 334.24 g/mol. Its IUPAC name is methyl 2-[(3-bromothiophene-2-carbonyl)amino]-4-methylpentanoate.

Molecular Properties

Compound Namemethyl 2-[(3-bromothiophene-2-carbonyl)amino]-4-methylpentanoate
PubChem CID47234037
Molecular FormulaC12H16BrNO3S
Molecular Weight334.24 g/mol
Exact Mass333.00
IUPAC Namemethyl 2-[(3-bromothiophene-2-carbonyl)amino]-4-methylpentanoate
SMILESCOC(=O)C(CC(C)C)NC(=O)c1sccc1Br
InChIInChI=1S/C12H16BrNO3S/c1-7(2)6-9(12(16)17-3)14-11(15)10-8(13)4-5-18-10/h4-5,7,9H,6H2,1-3H3,(H,14,15)
InChIKeyQAVBXDAMJSLWPQ-UHFFFAOYSA-N
XLogP2.83
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.24
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(3-bromothiophene-2-carbonyl)amino]-4-methoxybutanoic acid
CID 63804280
methyl 4-methyl-2-(1,3-thiazole-2-carbonylamino)pentanoate
CID 110486192
3-bromo-N-[(2S,4R)-4-methylhexan-2-yl]thiophene-2-carboxamide
CID 97053966
3-bromo-N-[(2R,4S)-4-methylhexan-2-yl]thiophene-2-carboxamide
CID 97053965
methyl 4-methyl-2-(thiophene-3-carbonylamino)pentanoate
CID 43406132
[2-[[(2S)-1-methoxy-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl] 3-methylthiophene-2-carboxylate
CID 9008699
methyl 2-[(4-methoxybenzoyl)amino]-4-methylpentanoate
CID 3376404
methyl 2-[(2-bromopyridine-3-carbonyl)amino]-4-methylpentanoate
CID 103752237
(2S)-2-[(3-bromothiophene-2-carbonyl)amino]-5-ethoxy-5-oxopentanoic acid
CID 107039188
N-(1-aminobutan-2-yl)-3-bromothiophene-2-carboxamide
CID 65193512
methyl (2R)-2-[(3-bromobenzoyl)amino]-4-methylpentanoate
CID 40570434
methyl 2-[[3-(3-bromothiophen-2-yl)-3-oxopropyl]amino]-3-[[2-[[3-(3-bromothiophen-2-yl)-3-oxopropyl]amino]-3-methoxy-3-oxopropyl]disulfanyl]propanoate
CID 53325214

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(3-bromothiophene-2-carbonyl)amino]-4-methylpentanoate?
The IUPAC name of methyl 2-[(3-bromothiophene-2-carbonyl)amino]-4-methylpentanoate (CID 47234037) is methyl 2-[(3-bromothiophene-2-carbonyl)amino]-4-methylpentanoate.
What is the SMILES notation for methyl 2-[(3-bromothiophene-2-carbonyl)amino]-4-methylpentanoate?
The canonical SMILES for methyl 2-[(3-bromothiophene-2-carbonyl)amino]-4-methylpentanoate is COC(=O)C(CC(C)C)NC(=O)c1sccc1Br.
What is the InChIKey of methyl 2-[(3-bromothiophene-2-carbonyl)amino]-4-methylpentanoate?
The InChIKey is QAVBXDAMJSLWPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrNO3S/c1-7(2)6-9(12(16)17-3)14-11(15)10-8(13)4-5-18-10/h4-5,7,9H,6H2,1-3H3,(H,14,15).
What are the key properties of methyl 2-[(3-bromothiophene-2-carbonyl)amino]-4-methylpentanoate?
methyl 2-[(3-bromothiophene-2-carbonyl)amino]-4-methylpentanoate has a molecular weight of 334.24 g/mol, XLogP of 2.83, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(3-bromothiophene-2-carbonyl)amino]-4-methylpentanoate is sourced from PubChem (CID 47234037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).