N-benzyl-3-bromo-1-benzothiophene-2-carboxamide

C16H12BrNOS — CID 56599285

IUPACN-benzyl-3-bromo-1-benzothiophene-2-carboxamide
SMILESO=C(NCc1ccccc1)c1sc2ccccc2c1Br
InChIInChI=1S/C16H12BrNOS/c17-14-12-8-4-5-9-13(12)20-15(14)16(19)18-10-11-6-2-1-3-7-11/h1-9H,10H2,(H,18,19)
InChIKeyDPMCNTKIPLJKFD-UHFFFAOYSA-N
MW346.25 g/mol
LogP4.59
Rot. Bonds3

About N-benzyl-3-bromo-1-benzothiophene-2-carboxamide

N-benzyl-3-bromo-1-benzothiophene-2-carboxamide (PubChem CID 56599285) has the molecular formula C16H12BrNOS and a molecular weight of 346.25 g/mol. Its IUPAC name is N-benzyl-3-bromo-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound NameN-benzyl-3-bromo-1-benzothiophene-2-carboxamide
PubChem CID56599285
Molecular FormulaC16H12BrNOS
Molecular Weight346.25 g/mol
Exact Mass344.98
IUPAC NameN-benzyl-3-bromo-1-benzothiophene-2-carboxamide
SMILESO=C(NCc1ccccc1)c1sc2ccccc2c1Br
InChIInChI=1S/C16H12BrNOS/c17-14-12-8-4-5-9-13(12)20-15(14)16(19)18-10-11-6-2-1-3-7-11/h1-9H,10H2,(H,18,19)
InChIKeyDPMCNTKIPLJKFD-UHFFFAOYSA-N
XLogP4.59
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.25
LogP ≤ 54.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-[2-(4-bromophenyl)-2-oxoethyl]thiophene-2-carboxamide
CID 856376
N-(thiophen-2-ylmethyl)-1-benzothiophene-3-carboxamide
CID 1247020
N-butyl-1-benzothiophene-2-carboxamide
CID 2054449
6-(benzamidomethyl)-N-hydroxybenzo[b]thiophene-2-carboxamide
CID 11359309
6-N-benzyl-2-N-hydroxy-1-benzothiophene-2,6-dicarboxamide
CID 44457031
5-N-benzyl-2-N-hydroxy-1-benzothiophene-2,5-dicarboxamide
CID 44457032
N-[3-(4-benzylpiperidin-1-yl)propyl]-1-benzothiophene-2-carboxamide
CID 122188498
Br-PBTC
CID 124089453
N-[(4-fluorophenyl)methyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 2570016
5-bromo-N-[2-(diethylamino)ethyl]-1-benzothiophene-2-carboxamide
CID 3703057
5-bromo-N,N-dimethyl-1-benzothiophene-2-carboxamide
CID 1474474
5-bromo-N-methyl-1-benzothiophene-2-carboxamide
CID 1474475

Frequently Asked Questions

What is the IUPAC name of N-benzyl-3-bromo-1-benzothiophene-2-carboxamide?
The IUPAC name of N-benzyl-3-bromo-1-benzothiophene-2-carboxamide (CID 56599285) is N-benzyl-3-bromo-1-benzothiophene-2-carboxamide.
What is the SMILES notation for N-benzyl-3-bromo-1-benzothiophene-2-carboxamide?
The canonical SMILES for N-benzyl-3-bromo-1-benzothiophene-2-carboxamide is O=C(NCc1ccccc1)c1sc2ccccc2c1Br.
What is the InChIKey of N-benzyl-3-bromo-1-benzothiophene-2-carboxamide?
The InChIKey is DPMCNTKIPLJKFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12BrNOS/c17-14-12-8-4-5-9-13(12)20-15(14)16(19)18-10-11-6-2-1-3-7-11/h1-9H,10H2,(H,18,19).
What are the key properties of N-benzyl-3-bromo-1-benzothiophene-2-carboxamide?
N-benzyl-3-bromo-1-benzothiophene-2-carboxamide has a molecular weight of 346.25 g/mol, XLogP of 4.59, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-3-bromo-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 56599285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).