(4-bromo-2-chlorophenyl) 1-(thiophene-2-carbonyl)piperidine-3-carboxylate

C17H15BrClNO3S — CID 55558967

IUPAC(4-bromo-2-chlorophenyl) 1-(thiophene-2-carbonyl)piperidine-3-carboxylate
SMILESO=C(Oc1ccc(Br)cc1Cl)C1CCCN(C(=O)c2cccs2)C1
InChIInChI=1S/C17H15BrClNO3S/c18-12-5-6-14(13(19)9-12)23-17(22)11-3-1-7-20(10-11)16(21)15-4-2-8-24-15/h2,4-6,8-9,11H,1,3,7,10H2
InChIKeyMHHLNKPZZRAFAZ-UHFFFAOYSA-N
MW428.74 g/mol
LogP4.62
Rot. Bonds3

About (4-bromo-2-chlorophenyl) 1-(thiophene-2-carbonyl)piperidine-3-carboxylate

(4-bromo-2-chlorophenyl) 1-(thiophene-2-carbonyl)piperidine-3-carboxylate (PubChem CID 55558967) has the molecular formula C17H15BrClNO3S and a molecular weight of 428.74 g/mol. Its IUPAC name is (4-bromo-2-chlorophenyl) 1-(thiophene-2-carbonyl)piperidine-3-carboxylate.

Molecular Properties

Compound Name(4-bromo-2-chlorophenyl) 1-(thiophene-2-carbonyl)piperidine-3-carboxylate
PubChem CID55558967
Molecular FormulaC17H15BrClNO3S
Molecular Weight428.74 g/mol
Exact Mass426.96
IUPAC Name(4-bromo-2-chlorophenyl) 1-(thiophene-2-carbonyl)piperidine-3-carboxylate
SMILESO=C(Oc1ccc(Br)cc1Cl)C1CCCN(C(=O)c2cccs2)C1
InChIInChI=1S/C17H15BrClNO3S/c18-12-5-6-14(13(19)9-12)23-17(22)11-3-1-7-20(10-11)16(21)15-4-2-8-24-15/h2,4-6,8-9,11H,1,3,7,10H2
InChIKeyMHHLNKPZZRAFAZ-UHFFFAOYSA-N
XLogP4.62
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.74
LogP ≤ 54.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(4-bromo-2-chlorophenyl) 1-(furan-3-carbonyl)piperidine-3-carboxylate
CID 43054836
(3R)-1-(thiophene-2-carbonyl)piperidine-3-carboxylic acid
CID 858666
N-(4-bromophenyl)-1-(thiophene-2-carbonyl)piperidine-3-carboxamide
CID 42946615
N-(3,4-dichlorophenyl)-1-(thiophene-2-carbonyl)piperidine-3-carboxamide
CID 42946658
[2-(cyclooctylamino)-2-oxoethyl] 1-(thiophene-2-carbonyl)piperidine-3-carboxylate
CID 55556918
[4-(2-oxopyrrolidin-1-yl)phenyl] 1-(thiophene-2-carbonyl)piperidine-3-carboxylate
CID 134003228
N-[1-(4-bromophenyl)ethyl]-1-(thiophene-2-carbonyl)piperidine-3-carboxamide
CID 42885431
[1-(5-chlorofuran-2-carbonyl)piperidin-3-yl]-thiophen-2-ylmethanone
CID 74237771
ethyl 1-[1-(thiophene-2-carbonyl)azetidine-3-carbonyl]piperidine-3-carboxylate
CID 90510988
N'-(4-bromo-1H-pyrrole-2-carbonyl)-1-(thiophene-2-carbonyl)piperidine-3-carbohydrazide
CID 55559155
[1-(carbamoylamino)-1-oxopropan-2-yl] 1-(thiophene-2-carbonyl)piperidine-3-carboxylate
CID 55557016
N-(2-methoxy-5-methylphenyl)-1-(thiophene-2-carbonyl)piperidine-3-carboxamide
CID 55558789

Frequently Asked Questions

What is the IUPAC name of (4-bromo-2-chlorophenyl) 1-(thiophene-2-carbonyl)piperidine-3-carboxylate?
The IUPAC name of (4-bromo-2-chlorophenyl) 1-(thiophene-2-carbonyl)piperidine-3-carboxylate (CID 55558967) is (4-bromo-2-chlorophenyl) 1-(thiophene-2-carbonyl)piperidine-3-carboxylate.
What is the SMILES notation for (4-bromo-2-chlorophenyl) 1-(thiophene-2-carbonyl)piperidine-3-carboxylate?
The canonical SMILES for (4-bromo-2-chlorophenyl) 1-(thiophene-2-carbonyl)piperidine-3-carboxylate is O=C(Oc1ccc(Br)cc1Cl)C1CCCN(C(=O)c2cccs2)C1.
What is the InChIKey of (4-bromo-2-chlorophenyl) 1-(thiophene-2-carbonyl)piperidine-3-carboxylate?
The InChIKey is MHHLNKPZZRAFAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15BrClNO3S/c18-12-5-6-14(13(19)9-12)23-17(22)11-3-1-7-20(10-11)16(21)15-4-2-8-24-15/h2,4-6,8-9,11H,1,3,7,10H2.
What are the key properties of (4-bromo-2-chlorophenyl) 1-(thiophene-2-carbonyl)piperidine-3-carboxylate?
(4-bromo-2-chlorophenyl) 1-(thiophene-2-carbonyl)piperidine-3-carboxylate has a molecular weight of 428.74 g/mol, XLogP of 4.62, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-bromo-2-chlorophenyl) 1-(thiophene-2-carbonyl)piperidine-3-carboxylate is sourced from PubChem (CID 55558967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).