1-[4-(3,5-dimethoxybenzoyl)-1,4-diazepan-1-yl]-2-(4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethanone

C29H33N3O4S — CID 46074748

IUPAC1-[4-(3,5-dimethoxybenzoyl)-1,4-diazepan-1-yl]-2-(4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethanone
SMILESCOc1cc(OC)cc(C(=O)N2CCCN(C(=O)CN3CCc4sccc4C3c3ccccc3)CC2)c1
InChIInChI=1S/C29H33N3O4S/c1-35-23-17-22(18-24(19-23)36-2)29(34)31-12-6-11-30(14-15-31)27(33)20-32-13-9-26-25(10-16-37-26)28(32)21-7-4-3-5-8-21/h3-5,7-8,10,16-19,28H,6,9,11-15,20H2,1-2H3
InChIKeyOQJIAFUVMBYDTJ-UHFFFAOYSA-N
MW519.67 g/mol
LogP4.09
Rot. Bonds6

About 1-[4-(3,5-dimethoxybenzoyl)-1,4-diazepan-1-yl]-2-(4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethanone

1-[4-(3,5-dimethoxybenzoyl)-1,4-diazepan-1-yl]-2-(4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethanone (PubChem CID 46074748) has the molecular formula C29H33N3O4S and a molecular weight of 519.67 g/mol. Its IUPAC name is 1-[4-(3,5-dimethoxybenzoyl)-1,4-diazepan-1-yl]-2-(4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethanone.

Molecular Properties

Compound Name1-[4-(3,5-dimethoxybenzoyl)-1,4-diazepan-1-yl]-2-(4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethanone
PubChem CID46074748
Molecular FormulaC29H33N3O4S
Molecular Weight519.67 g/mol
Exact Mass519.22
IUPAC Name1-[4-(3,5-dimethoxybenzoyl)-1,4-diazepan-1-yl]-2-(4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethanone
SMILESCOc1cc(OC)cc(C(=O)N2CCCN(C(=O)CN3CCc4sccc4C3c3ccccc3)CC2)c1
InChIInChI=1S/C29H33N3O4S/c1-35-23-17-22(18-24(19-23)36-2)29(34)31-12-6-11-30(14-15-31)27(33)20-32-13-9-26-25(10-16-37-26)28(32)21-7-4-3-5-8-21/h3-5,7-8,10,16-19,28H,6,9,11-15,20H2,1-2H3
InChIKeyOQJIAFUVMBYDTJ-UHFFFAOYSA-N
XLogP4.09
TPSA62.32 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.67
LogP ≤ 54.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-[4-(3-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-1-[4-(3-methoxybenzoyl)piperazin-1-yl]ethanone
CID 42873415
1-[4-(4-tert-butylbenzoyl)piperazin-1-yl]-2-[(4S)-4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone
CID 93003406
ethyl 4-oxo-4-[4-[2-[(4R)-4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]acetyl]-1,4-diazepan-1-yl]butanoate
CID 93003497
1-[(3S)-4-(3-methoxybenzoyl)-3-methylpiperazin-1-yl]-2-[(4R)-4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone
CID 99731395
1-[4-(3-methoxybenzoyl)piperazin-1-yl]-2-[(4S)-4-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone
CID 93003623
2-[(4R)-4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-1-[4-(thiophene-2-carbonyl)piperazin-1-yl]ethanone
CID 40927608
1-[4-[2-[(4R)-4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]acetyl]-1,4-diazepan-1-yl]nonan-1-one
CID 98396545
1-[4-(4-fluorobenzoyl)-1,4-diazepan-1-yl]-2-[(4R)-4-(3-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone
CID 93003780
1-[4-(4-fluorobenzoyl)-1,4-diazepan-1-yl]-2-[(4S)-4-(3-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone
CID 93003781
3-cyclopentyl-1-[4-[2-(4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)acetyl]-1,4-diazepan-1-yl]propan-1-one
CID 24719102
1-morpholin-4-yl-2-[(4S)-4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone
CID 26377272
1-[4-(4-methylbenzoyl)-1,4-diazepan-1-yl]-2-[(4S)-4-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone
CID 93003650

Frequently Asked Questions

What is the IUPAC name of 1-[4-(3,5-dimethoxybenzoyl)-1,4-diazepan-1-yl]-2-(4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethanone?
The IUPAC name of 1-[4-(3,5-dimethoxybenzoyl)-1,4-diazepan-1-yl]-2-(4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethanone (CID 46074748) is 1-[4-(3,5-dimethoxybenzoyl)-1,4-diazepan-1-yl]-2-(4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethanone.
What is the SMILES notation for 1-[4-(3,5-dimethoxybenzoyl)-1,4-diazepan-1-yl]-2-(4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethanone?
The canonical SMILES for 1-[4-(3,5-dimethoxybenzoyl)-1,4-diazepan-1-yl]-2-(4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethanone is COc1cc(OC)cc(C(=O)N2CCCN(C(=O)CN3CCc4sccc4C3c3ccccc3)CC2)c1.
What is the InChIKey of 1-[4-(3,5-dimethoxybenzoyl)-1,4-diazepan-1-yl]-2-(4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethanone?
The InChIKey is OQJIAFUVMBYDTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33N3O4S/c1-35-23-17-22(18-24(19-23)36-2)29(34)31-12-6-11-30(14-15-31)27(33)20-32-13-9-26-25(10-16-37-26)28(32)21-7-4-3-5-8-21/h3-5,7-8,10,16-19,28H,6,9,11-15,20H2,1-2H3.
What are the key properties of 1-[4-(3,5-dimethoxybenzoyl)-1,4-diazepan-1-yl]-2-(4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethanone?
1-[4-(3,5-dimethoxybenzoyl)-1,4-diazepan-1-yl]-2-(4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethanone has a molecular weight of 519.67 g/mol, XLogP of 4.09, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(3,5-dimethoxybenzoyl)-1,4-diazepan-1-yl]-2-(4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethanone is sourced from PubChem (CID 46074748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).