[4-(4-bromophenyl)-5-(diethylamino)thiophen-2-yl]-phenylmethanone

C21H20BrNOS — CID 46234021

IUPAC[4-(4-bromophenyl)-5-(diethylamino)thiophen-2-yl]-phenylmethanone
SMILESCCN(CC)c1sc(C(=O)c2ccccc2)cc1-c1ccc(Br)cc1
InChIInChI=1S/C21H20BrNOS/c1-3-23(4-2)21-18(15-10-12-17(22)13-11-15)14-19(25-21)20(24)16-8-6-5-7-9-16/h5-14H,3-4H2,1-2H3
InChIKeyDFDSLGVDBACETQ-UHFFFAOYSA-N
MW414.37 g/mol
LogP6.25
Rot. Bonds6

About [4-(4-bromophenyl)-5-(diethylamino)thiophen-2-yl]-phenylmethanone

[4-(4-bromophenyl)-5-(diethylamino)thiophen-2-yl]-phenylmethanone (PubChem CID 46234021) has the molecular formula C21H20BrNOS and a molecular weight of 414.37 g/mol. Its IUPAC name is [4-(4-bromophenyl)-5-(diethylamino)thiophen-2-yl]-phenylmethanone.

Molecular Properties

Compound Name[4-(4-bromophenyl)-5-(diethylamino)thiophen-2-yl]-phenylmethanone
PubChem CID46234021
Molecular FormulaC21H20BrNOS
Molecular Weight414.37 g/mol
Exact Mass413.04
IUPAC Name[4-(4-bromophenyl)-5-(diethylamino)thiophen-2-yl]-phenylmethanone
SMILESCCN(CC)c1sc(C(=O)c2ccccc2)cc1-c1ccc(Br)cc1
InChIInChI=1S/C21H20BrNOS/c1-3-23(4-2)21-18(15-10-12-17(22)13-11-15)14-19(25-21)20(24)16-8-6-5-7-9-16/h5-14H,3-4H2,1-2H3
InChIKeyDFDSLGVDBACETQ-UHFFFAOYSA-N
XLogP6.25
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.37
LogP ≤ 56.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

N-[3-(4-Bromo-benzoyl)-5-ethyl-thiophen-2-yl]-2-diethylamino-acetamide
CID 1442550
1-(4-{4-[(5-Bromo-2-thienyl)methyl]-1-piperazinyl}phenyl)ethanone
CID 1068493
[5-(Dimethylamino)-4-phenyl-2-thienyl](4-fluorophenyl)methanone
CID 4364904
[5-(Dimethylamino)-4-phenyl-2-thienyl](phenyl)methanone
CID 3732236
3-Bromomethyl-7-(2,6-difluorobenzyl)-4,7-dihydro-5-isobutyryl-4-oxo-2-phenylthieno[2,3-b]pyridine
CID 18458614
[5-(Dimethylamino)-4-(4-fluorophenyl)thiophen-2-yl]-phenylmethanone
CID 46233851
[2-bromo-7-(cyclopropylmethyl)-6H-thieno[2,3-b]pyridin-3-yl]-(4-fluoro-3-methylphenyl)methanone
CID 91179535
[2-bromo-7-(2,6-difluorophenyl)-6H-thieno[2,3-b]pyridin-3-yl]-(4-fluoro-3-methylphenyl)methanone
CID 91473764
N-[4-(4-bromophenyl)-3-ethylthiophen-2-yl]-4-fluorobenzamide
CID 174618903
N-[3-acetyl-5-(4-bromobenzoyl)-4-methylthiophen-2-yl]-4-bromobenzamide
CID 176429167
2-[4-Acetyl-2-benzyl-5-(dimethylamino)thiophen-3-yl]-1-phenylethanone
CID 176429267
N-{3-[(4-bromophenyl)carbonyl]-4,5-dimethyl(2-thienyl)}(2-fluorophenyl)carboxa mide
CID 3134279

Frequently Asked Questions

What is the IUPAC name of [4-(4-bromophenyl)-5-(diethylamino)thiophen-2-yl]-phenylmethanone?
The IUPAC name of [4-(4-bromophenyl)-5-(diethylamino)thiophen-2-yl]-phenylmethanone (CID 46234021) is [4-(4-bromophenyl)-5-(diethylamino)thiophen-2-yl]-phenylmethanone.
What is the SMILES notation for [4-(4-bromophenyl)-5-(diethylamino)thiophen-2-yl]-phenylmethanone?
The canonical SMILES for [4-(4-bromophenyl)-5-(diethylamino)thiophen-2-yl]-phenylmethanone is CCN(CC)c1sc(C(=O)c2ccccc2)cc1-c1ccc(Br)cc1.
What is the InChIKey of [4-(4-bromophenyl)-5-(diethylamino)thiophen-2-yl]-phenylmethanone?
The InChIKey is DFDSLGVDBACETQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20BrNOS/c1-3-23(4-2)21-18(15-10-12-17(22)13-11-15)14-19(25-21)20(24)16-8-6-5-7-9-16/h5-14H,3-4H2,1-2H3.
What are the key properties of [4-(4-bromophenyl)-5-(diethylamino)thiophen-2-yl]-phenylmethanone?
[4-(4-bromophenyl)-5-(diethylamino)thiophen-2-yl]-phenylmethanone has a molecular weight of 414.37 g/mol, XLogP of 6.25, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-bromophenyl)-5-(diethylamino)thiophen-2-yl]-phenylmethanone is sourced from PubChem (CID 46234021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).