methyl 6-[(5-bromothiophene-3-carbonyl)amino]hexanoate

C12H16BrNO3S — CID 43423629

IUPACmethyl 6-[(5-bromothiophene-3-carbonyl)amino]hexanoate
SMILESCOC(=O)CCCCCNC(=O)c1csc(Br)c1
InChIInChI=1S/C12H16BrNO3S/c1-17-11(15)5-3-2-4-6-14-12(16)9-7-10(13)18-8-9/h7-8H,2-6H2,1H3,(H,14,16)
InChIKeyMHEORHHMQJFQLN-UHFFFAOYSA-N
MW334.24 g/mol
LogP2.97
Rot. Bonds7

About methyl 6-[(5-bromothiophene-3-carbonyl)amino]hexanoate

methyl 6-[(5-bromothiophene-3-carbonyl)amino]hexanoate (PubChem CID 43423629) has the molecular formula C12H16BrNO3S and a molecular weight of 334.24 g/mol. Its IUPAC name is methyl 6-[(5-bromothiophene-3-carbonyl)amino]hexanoate.

Molecular Properties

Compound Namemethyl 6-[(5-bromothiophene-3-carbonyl)amino]hexanoate
PubChem CID43423629
Molecular FormulaC12H16BrNO3S
Molecular Weight334.24 g/mol
Exact Mass333.00
IUPAC Namemethyl 6-[(5-bromothiophene-3-carbonyl)amino]hexanoate
SMILESCOC(=O)CCCCCNC(=O)c1csc(Br)c1
InChIInChI=1S/C12H16BrNO3S/c1-17-11(15)5-3-2-4-6-14-12(16)9-7-10(13)18-8-9/h7-8H,2-6H2,1H3,(H,14,16)
InChIKeyMHEORHHMQJFQLN-UHFFFAOYSA-N
XLogP2.97
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.24
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

5-bromo-N-(6-chlorohexyl)thiophene-3-carboxamide
CID 107966467
methyl 4-[(5-iodothiophene-3-carbonyl)amino]butanoate
CID 78950176
N-(3-aminopropyl)-5-bromothiophene-3-carboxamide
CID 61249682
5-bromo-N-[3-(ethylamino)propyl]thiophene-3-carboxamide
CID 103805592
methyl 6-[(5-bromothiophene-2-carbonyl)amino]hexanoate
CID 43404595
methyl 6-[(3-chlorobenzoyl)amino]hexanoate
CID 43404554
methyl 6-[(3-bromo-4-chlorobenzoyl)amino]hexanoate
CID 103841612
methyl 6-[(2,6-dichloropyridine-4-carbonyl)amino]hexanoate
CID 103605118
5-bromo-N-(3-bromo-4-methoxybutyl)thiophene-3-carboxamide
CID 106244834
methyl 7-[(4-acetylbenzoyl)amino]heptanoate
CID 163207825
methyl 6-(pyridine-4-carbonylamino)hexanoate
CID 39070425
5-bromo-N-[2-[(4-methylbenzoyl)amino]ethyl]thiophene-3-carboxamide
CID 60964591

Frequently Asked Questions

What is the IUPAC name of methyl 6-[(5-bromothiophene-3-carbonyl)amino]hexanoate?
The IUPAC name of methyl 6-[(5-bromothiophene-3-carbonyl)amino]hexanoate (CID 43423629) is methyl 6-[(5-bromothiophene-3-carbonyl)amino]hexanoate.
What is the SMILES notation for methyl 6-[(5-bromothiophene-3-carbonyl)amino]hexanoate?
The canonical SMILES for methyl 6-[(5-bromothiophene-3-carbonyl)amino]hexanoate is COC(=O)CCCCCNC(=O)c1csc(Br)c1.
What is the InChIKey of methyl 6-[(5-bromothiophene-3-carbonyl)amino]hexanoate?
The InChIKey is MHEORHHMQJFQLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrNO3S/c1-17-11(15)5-3-2-4-6-14-12(16)9-7-10(13)18-8-9/h7-8H,2-6H2,1H3,(H,14,16).
What are the key properties of methyl 6-[(5-bromothiophene-3-carbonyl)amino]hexanoate?
methyl 6-[(5-bromothiophene-3-carbonyl)amino]hexanoate has a molecular weight of 334.24 g/mol, XLogP of 2.97, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-[(5-bromothiophene-3-carbonyl)amino]hexanoate is sourced from PubChem (CID 43423629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).