2-(4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-1-[4-(2-phenylmethoxyacetyl)piperazin-1-yl]propan-1-one

C29H33N3O3S — CID 42876212

IUPAC2-(4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-1-[4-(2-phenylmethoxyacetyl)piperazin-1-yl]propan-1-one
SMILESCC(C(=O)N1CCN(C(=O)COCc2ccccc2)CC1)N1CCc2sccc2C1c1ccccc1
InChIInChI=1S/C29H33N3O3S/c1-22(32-14-12-26-25(13-19-36-26)28(32)24-10-6-3-7-11-24)29(34)31-17-15-30(16-18-31)27(33)21-35-20-23-8-4-2-5-9-23/h2-11,13,19,22,28H,12,14-18,20-21H2,1H3
InChIKeyBAZXJZNGNIWCGJ-UHFFFAOYSA-N
MW503.67 g/mol
LogP3.97
Rot. Bonds7

About 2-(4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-1-[4-(2-phenylmethoxyacetyl)piperazin-1-yl]propan-1-one

2-(4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-1-[4-(2-phenylmethoxyacetyl)piperazin-1-yl]propan-1-one (PubChem CID 42876212) has the molecular formula C29H33N3O3S and a molecular weight of 503.67 g/mol. Its IUPAC name is 2-(4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-1-[4-(2-phenylmethoxyacetyl)piperazin-1-yl]propan-1-one.

Molecular Properties

Compound Name2-(4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-1-[4-(2-phenylmethoxyacetyl)piperazin-1-yl]propan-1-one
PubChem CID42876212
Molecular FormulaC29H33N3O3S
Molecular Weight503.67 g/mol
Exact Mass503.22
IUPAC Name2-(4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-1-[4-(2-phenylmethoxyacetyl)piperazin-1-yl]propan-1-one
SMILESCC(C(=O)N1CCN(C(=O)COCc2ccccc2)CC1)N1CCc2sccc2C1c1ccccc1
InChIInChI=1S/C29H33N3O3S/c1-22(32-14-12-26-25(13-19-36-26)28(32)24-10-6-3-7-11-24)29(34)31-17-15-30(16-18-31)27(33)21-35-20-23-8-4-2-5-9-23/h2-11,13,19,22,28H,12,14-18,20-21H2,1H3
InChIKeyBAZXJZNGNIWCGJ-UHFFFAOYSA-N
XLogP3.97
TPSA53.09 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.67
LogP ≤ 53.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 2-(4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-1-[4-(2-phenylmethoxyacetyl)piperazin-1-yl]propan-1-one with MolForge

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Related Compounds

1-[4-[2-(4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)propanoyl]piperazin-1-yl]butan-1-one
CID 42876184
(2S)-1-[4-(naphthalene-2-carbonyl)piperazin-1-yl]-2-[(4S)-4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]propan-1-one
CID 93008362
2-[4-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-1-[4-(3-phenylpropanoyl)piperazin-1-yl]propan-1-one
CID 42876279
1-[4-(4-bromophenyl)sulfonylpiperazin-1-yl]-2-(4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)propan-1-one
CID 42876317
2-[(4R)-4-(3-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-1-[4-(2-phenylmethoxyacetyl)piperazin-1-yl]ethanone
CID 93003765
2-[4-(3-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-1-[4-(2-phenylmethoxyacetyl)-1,4-diazepan-1-yl]ethanone
CID 46074944
1-[4-[2-[4-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]propanoyl]piperazin-1-yl]pentan-1-one
CID 42876278
(2S)-1-[4-(2-chloroacetyl)-1,4-diazepan-1-yl]-2-[(4S)-4-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]propan-1-one
CID 93008538
1-[4-[(2S)-2-[(4R)-4-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]propanoyl]-1,4-diazepan-1-yl]butan-1-one
CID 129427484
1-[4-[(2S)-2-[(4R)-4-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]propanoyl]piperazin-1-yl]hexan-1-one
CID 129427428
ethyl 4-[4-[(2R)-2-[(4R)-4-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]propanoyl]-1,4-diazepan-1-yl]-4-oxobutanoate
CID 129427265
(2R)-2-[(4S)-4-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-1-[4-(2-thiophen-2-ylacetyl)-1,4-diazepan-1-yl]propan-1-one
CID 98637912

Frequently Asked Questions

What is the IUPAC name of 2-(4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-1-[4-(2-phenylmethoxyacetyl)piperazin-1-yl]propan-1-one?
The IUPAC name of 2-(4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-1-[4-(2-phenylmethoxyacetyl)piperazin-1-yl]propan-1-one (CID 42876212) is 2-(4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-1-[4-(2-phenylmethoxyacetyl)piperazin-1-yl]propan-1-one.
What is the SMILES notation for 2-(4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-1-[4-(2-phenylmethoxyacetyl)piperazin-1-yl]propan-1-one?
The canonical SMILES for 2-(4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-1-[4-(2-phenylmethoxyacetyl)piperazin-1-yl]propan-1-one is CC(C(=O)N1CCN(C(=O)COCc2ccccc2)CC1)N1CCc2sccc2C1c1ccccc1.
What is the InChIKey of 2-(4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-1-[4-(2-phenylmethoxyacetyl)piperazin-1-yl]propan-1-one?
The InChIKey is BAZXJZNGNIWCGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33N3O3S/c1-22(32-14-12-26-25(13-19-36-26)28(32)24-10-6-3-7-11-24)29(34)31-17-15-30(16-18-31)27(33)21-35-20-23-8-4-2-5-9-23/h2-11,13,19,22,28H,12,14-18,20-21H2,1H3.
What are the key properties of 2-(4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-1-[4-(2-phenylmethoxyacetyl)piperazin-1-yl]propan-1-one?
2-(4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-1-[4-(2-phenylmethoxyacetyl)piperazin-1-yl]propan-1-one has a molecular weight of 503.67 g/mol, XLogP of 3.97, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-1-[4-(2-phenylmethoxyacetyl)piperazin-1-yl]propan-1-one is sourced from PubChem (CID 42876212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).