methyl 6-[(5-bromothiophene-2-carbonyl)amino]hexanoate

C12H16BrNO3S — CID 43404595

IUPACmethyl 6-[(5-bromothiophene-2-carbonyl)amino]hexanoate
SMILESCOC(=O)CCCCCNC(=O)c1ccc(Br)s1
InChIInChI=1S/C12H16BrNO3S/c1-17-11(15)5-3-2-4-8-14-12(16)9-6-7-10(13)18-9/h6-7H,2-5,8H2,1H3,(H,14,16)
InChIKeyPHPNLZNTDGHGKE-UHFFFAOYSA-N
MW334.24 g/mol
LogP2.97
Rot. Bonds7

About methyl 6-[(5-bromothiophene-2-carbonyl)amino]hexanoate

methyl 6-[(5-bromothiophene-2-carbonyl)amino]hexanoate (PubChem CID 43404595) has the molecular formula C12H16BrNO3S and a molecular weight of 334.24 g/mol. Its IUPAC name is methyl 6-[(5-bromothiophene-2-carbonyl)amino]hexanoate.

Molecular Properties

Compound Namemethyl 6-[(5-bromothiophene-2-carbonyl)amino]hexanoate
PubChem CID43404595
Molecular FormulaC12H16BrNO3S
Molecular Weight334.24 g/mol
Exact Mass333.00
IUPAC Namemethyl 6-[(5-bromothiophene-2-carbonyl)amino]hexanoate
SMILESCOC(=O)CCCCCNC(=O)c1ccc(Br)s1
InChIInChI=1S/C12H16BrNO3S/c1-17-11(15)5-3-2-4-8-14-12(16)9-6-7-10(13)18-9/h6-7H,2-5,8H2,1H3,(H,14,16)
InChIKeyPHPNLZNTDGHGKE-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

methyl 6-[(5-methylthiophene-2-carbonyl)amino]hexanoate
CID 43404553
methyl 6-[(5-ethylthiophene-2-carbonyl)amino]hexanoate
CID 43408697
methyl 6-[(5-bromothiophene-3-carbonyl)amino]hexanoate
CID 43423629
methyl 4-(thiophene-2-carbonylamino)butanoate
CID 60645503
5-bromo-N-[(E)-pent-3-enyl]thiophene-2-carboxamide
CID 115627914
methyl 6-[(2-bromopyridine-3-carbonyl)amino]hexanoate
CID 113255495
5-bromo-N-[2-(ethylamino)ethyl]thiophene-2-carboxamide;hydrochloride
CID 119508438
methyl 7-[(4-acetylbenzoyl)amino]heptanoate
CID 163207825
2-N,5-N-di(tetradecyl)thiophene-2,5-dicarboxamide
CID 177491434
6-[(5-ethylthiophene-2-carbonyl)amino]hexanoic acid
CID 43170039
5-bromo-N-[2-(2-chloroethoxy)ethyl]thiophene-2-carboxamide
CID 114297571
methyl 6-(pyridine-4-carbonylamino)hexanoate
CID 39070425

Frequently Asked Questions

What is the IUPAC name of methyl 6-[(5-bromothiophene-2-carbonyl)amino]hexanoate?
The IUPAC name of methyl 6-[(5-bromothiophene-2-carbonyl)amino]hexanoate (CID 43404595) is methyl 6-[(5-bromothiophene-2-carbonyl)amino]hexanoate.
What is the SMILES notation for methyl 6-[(5-bromothiophene-2-carbonyl)amino]hexanoate?
The canonical SMILES for methyl 6-[(5-bromothiophene-2-carbonyl)amino]hexanoate is COC(=O)CCCCCNC(=O)c1ccc(Br)s1.
What is the InChIKey of methyl 6-[(5-bromothiophene-2-carbonyl)amino]hexanoate?
The InChIKey is PHPNLZNTDGHGKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrNO3S/c1-17-11(15)5-3-2-4-8-14-12(16)9-6-7-10(13)18-9/h6-7H,2-5,8H2,1H3,(H,14,16).
What are the key properties of methyl 6-[(5-bromothiophene-2-carbonyl)amino]hexanoate?
methyl 6-[(5-bromothiophene-2-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-2-carbonyl)amino]hexanoate is sourced from PubChem (CID 43404595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).