N-(3-bromopropyl)-3-chlorothiophene-2-carboxamide

C8H9BrClNOS — CID 80641343

IUPACN-(3-bromopropyl)-3-chlorothiophene-2-carboxamide
SMILESO=C(NCCCBr)c1sccc1Cl
InChIInChI=1S/C8H9BrClNOS/c9-3-1-4-11-8(12)7-6(10)2-5-13-7/h2,5H,1,3-4H2,(H,11,12)
InChIKeyUKIBOPMNUQNHLZ-UHFFFAOYSA-N
MW282.59 g/mol
LogP2.92
Rot. Bonds4

About N-(3-bromopropyl)-3-chlorothiophene-2-carboxamide

N-(3-bromopropyl)-3-chlorothiophene-2-carboxamide (PubChem CID 80641343) has the molecular formula C8H9BrClNOS and a molecular weight of 282.59 g/mol. Its IUPAC name is N-(3-bromopropyl)-3-chlorothiophene-2-carboxamide.

Molecular Properties

Compound NameN-(3-bromopropyl)-3-chlorothiophene-2-carboxamide
PubChem CID80641343
Molecular FormulaC8H9BrClNOS
Molecular Weight282.59 g/mol
Exact Mass280.93
IUPAC NameN-(3-bromopropyl)-3-chlorothiophene-2-carboxamide
SMILESO=C(NCCCBr)c1sccc1Cl
InChIInChI=1S/C8H9BrClNOS/c9-3-1-4-11-8(12)7-6(10)2-5-13-7/h2,5H,1,3-4H2,(H,11,12)
InChIKeyUKIBOPMNUQNHLZ-UHFFFAOYSA-N
XLogP2.92
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.59
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(3-bromopropyl)-3-chlorothiophene-2-carboxamide?
The IUPAC name of N-(3-bromopropyl)-3-chlorothiophene-2-carboxamide (CID 80641343) is N-(3-bromopropyl)-3-chlorothiophene-2-carboxamide.
What is the SMILES notation for N-(3-bromopropyl)-3-chlorothiophene-2-carboxamide?
The canonical SMILES for N-(3-bromopropyl)-3-chlorothiophene-2-carboxamide is O=C(NCCCBr)c1sccc1Cl.
What is the InChIKey of N-(3-bromopropyl)-3-chlorothiophene-2-carboxamide?
The InChIKey is UKIBOPMNUQNHLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9BrClNOS/c9-3-1-4-11-8(12)7-6(10)2-5-13-7/h2,5H,1,3-4H2,(H,11,12).
What are the key properties of N-(3-bromopropyl)-3-chlorothiophene-2-carboxamide?
N-(3-bromopropyl)-3-chlorothiophene-2-carboxamide has a molecular weight of 282.59 g/mol, XLogP of 2.92, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-bromopropyl)-3-chlorothiophene-2-carboxamide is sourced from PubChem (CID 80641343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).