(4-bromophenyl)-[4-[4-(dimethylamino)phenyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]methanone

C22H21BrN2OS — CID 59934278

IUPAC(4-bromophenyl)-[4-[4-(dimethylamino)phenyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]methanone
SMILESCN(C)c1ccc(C2c3ccsc3CCN2C(=O)c2ccc(Br)cc2)cc1
InChIInChI=1S/C22H21BrN2OS/c1-24(2)18-9-5-15(6-10-18)21-19-12-14-27-20(19)11-13-25(21)22(26)16-3-7-17(23)8-4-16/h3-10,12,14,21H,11,13H2,1-2H3
InChIKeyFTVDSTCNPUZVGM-UHFFFAOYSA-N
MW441.39 g/mol
LogP5.36
Rot. Bonds3

About (4-bromophenyl)-[4-[4-(dimethylamino)phenyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]methanone

(4-bromophenyl)-[4-[4-(dimethylamino)phenyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]methanone (PubChem CID 59934278) has the molecular formula C22H21BrN2OS and a molecular weight of 441.39 g/mol. Its IUPAC name is (4-bromophenyl)-[4-[4-(dimethylamino)phenyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]methanone.

Molecular Properties

Compound Name(4-bromophenyl)-[4-[4-(dimethylamino)phenyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]methanone
PubChem CID59934278
Molecular FormulaC22H21BrN2OS
Molecular Weight441.39 g/mol
Exact Mass440.06
IUPAC Name(4-bromophenyl)-[4-[4-(dimethylamino)phenyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]methanone
SMILESCN(C)c1ccc(C2c3ccsc3CCN2C(=O)c2ccc(Br)cc2)cc1
InChIInChI=1S/C22H21BrN2OS/c1-24(2)18-9-5-15(6-10-18)21-19-12-14-27-20(19)11-13-25(21)22(26)16-3-7-17(23)8-4-16/h3-10,12,14,21H,11,13H2,1-2H3
InChIKeyFTVDSTCNPUZVGM-UHFFFAOYSA-N
XLogP5.36
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.39
LogP ≤ 55.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}

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Related Compounds

(4-bromophenyl)-[(4R)-4-(4-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]methanone
CID 7364624
[4-(dimethylamino)phenyl]-(4-pyridin-4-yl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)methanone
CID 21264471
(4-bromophenyl)-(4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)methanone
CID 21264434
(4-methoxyphenyl)-[4-(4-methoxyphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]methanone
CID 5253149
(4-fluorophenyl)-[(4R)-4-(4-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]methanone
CID 7286434
[4-(trifluoromethyl)phenyl]-[4-[4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]methanone
CID 2739402
1-[4-[4-[4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carbonyl]phenyl]ethanone
CID 21264414
(4-tert-butylphenyl)-[4-(4-methoxyphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]methanone
CID 3877714
[4-(4-chlorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-[4-(hydroxymethyl)phenyl]methanone
CID 101064481
[(4R)-4-(4-methoxyphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-[4-(trifluoromethyl)phenyl]methanone
CID 6976589
4-[4-(4-methoxyphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carbonyl]benzonitrile
CID 54043297
[4-(methylsulfanylmethyl)phenyl]-(4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)methanone
CID 55429502

Frequently Asked Questions

What is the IUPAC name of (4-bromophenyl)-[4-[4-(dimethylamino)phenyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]methanone?
The IUPAC name of (4-bromophenyl)-[4-[4-(dimethylamino)phenyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]methanone (CID 59934278) is (4-bromophenyl)-[4-[4-(dimethylamino)phenyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]methanone.
What is the SMILES notation for (4-bromophenyl)-[4-[4-(dimethylamino)phenyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]methanone?
The canonical SMILES for (4-bromophenyl)-[4-[4-(dimethylamino)phenyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]methanone is CN(C)c1ccc(C2c3ccsc3CCN2C(=O)c2ccc(Br)cc2)cc1.
What is the InChIKey of (4-bromophenyl)-[4-[4-(dimethylamino)phenyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]methanone?
The InChIKey is FTVDSTCNPUZVGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21BrN2OS/c1-24(2)18-9-5-15(6-10-18)21-19-12-14-27-20(19)11-13-25(21)22(26)16-3-7-17(23)8-4-16/h3-10,12,14,21H,11,13H2,1-2H3.
What are the key properties of (4-bromophenyl)-[4-[4-(dimethylamino)phenyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]methanone?
(4-bromophenyl)-[4-[4-(dimethylamino)phenyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]methanone has a molecular weight of 441.39 g/mol, XLogP of 5.36, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-bromophenyl)-[4-[4-(dimethylamino)phenyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]methanone is sourced from PubChem (CID 59934278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).