1-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]-4-[4-(4-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]butane-1,4-dione

C30H35N3O3S — CID 67357854

IUPAC1-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]-4-[4-(4-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]butane-1,4-dione
SMILESCOc1ccc(CN2CCN(C(=O)CCC(=O)N3CCc4sccc4C3c3ccc(C)cc3)CC2)cc1
InChIInChI=1S/C30H35N3O3S/c1-22-3-7-24(8-4-22)30-26-14-20-37-27(26)13-15-33(30)29(35)12-11-28(34)32-18-16-31(17-19-32)21-23-5-9-25(36-2)10-6-23/h3-10,14,20,30H,11-13,15-19,21H2,1-2H3
InChIKeyKNBWPPZRLMIGPX-UHFFFAOYSA-N
MW517.70 g/mol
LogP4.66
Rot. Bonds7

About 1-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]-4-[4-(4-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]butane-1,4-dione

1-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]-4-[4-(4-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]butane-1,4-dione (PubChem CID 67357854) has the molecular formula C30H35N3O3S and a molecular weight of 517.70 g/mol. Its IUPAC name is 1-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]-4-[4-(4-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]butane-1,4-dione.

Molecular Properties

Compound Name1-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]-4-[4-(4-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]butane-1,4-dione
PubChem CID67357854
Molecular FormulaC30H35N3O3S
Molecular Weight517.70 g/mol
Exact Mass517.24
IUPAC Name1-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]-4-[4-(4-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]butane-1,4-dione
SMILESCOc1ccc(CN2CCN(C(=O)CCC(=O)N3CCc4sccc4C3c3ccc(C)cc3)CC2)cc1
InChIInChI=1S/C30H35N3O3S/c1-22-3-7-24(8-4-22)30-26-14-20-37-27(26)13-15-33(30)29(35)12-11-28(34)32-18-16-31(17-19-32)21-23-5-9-25(36-2)10-6-23/h3-10,14,20,30H,11-13,15-19,21H2,1-2H3
InChIKeyKNBWPPZRLMIGPX-UHFFFAOYSA-N
XLogP4.66
TPSA53.09 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.70
LogP ≤ 54.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 1-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]-4-[4-(4-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]butane-1,4-dione with MolForge

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Related Compounds

1-[4-[(4-tert-butylphenyl)methyl]piperazin-1-yl]-4-[4-(4-chlorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]butane-1,4-dione
CID 67359447
1-[4-(4-methoxyphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-3-phenylpropan-1-one
CID 3889285
1-[4-(4-methoxyphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-phenylethanone
CID 3498352
N-cyclopropyl-4-methoxy-N-[2-[4-(4-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]benzamide
CID 4573840
3-(4-methoxyphenyl)-1-[4-[(4-methylphenyl)methyl]piperazin-1-yl]propan-1-one
CID 25236883
1-[4-(4-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]octan-1-one
CID 4317824
(4-methoxyphenyl)-[4-(4-methoxyphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]methanone
CID 5253149
4-methoxy-N-[2-[4-(4-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-(2-methylpropyl)benzamide
CID 3944153
[(2R)-butan-2-yl]-[2-[(4S)-4-(4-methoxyphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]azanium
CID 7283720
2-(4-methoxyphenoxy)-1-[(4R)-4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone
CID 9451539
2-(4-methoxyphenoxy)-1-[(4S)-4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone
CID 9451540
tert-butyl-[2-[(4S)-4-(4-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]azanium
CID 7347828

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]-4-[4-(4-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]butane-1,4-dione?
The IUPAC name of 1-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]-4-[4-(4-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]butane-1,4-dione (CID 67357854) is 1-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]-4-[4-(4-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]butane-1,4-dione.
What is the SMILES notation for 1-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]-4-[4-(4-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]butane-1,4-dione?
The canonical SMILES for 1-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]-4-[4-(4-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]butane-1,4-dione is COc1ccc(CN2CCN(C(=O)CCC(=O)N3CCc4sccc4C3c3ccc(C)cc3)CC2)cc1.
What is the InChIKey of 1-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]-4-[4-(4-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]butane-1,4-dione?
The InChIKey is KNBWPPZRLMIGPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35N3O3S/c1-22-3-7-24(8-4-22)30-26-14-20-37-27(26)13-15-33(30)29(35)12-11-28(34)32-18-16-31(17-19-32)21-23-5-9-25(36-2)10-6-23/h3-10,14,20,30H,11-13,15-19,21H2,1-2H3.
What are the key properties of 1-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]-4-[4-(4-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]butane-1,4-dione?
1-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]-4-[4-(4-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]butane-1,4-dione has a molecular weight of 517.70 g/mol, XLogP of 4.66, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]-4-[4-(4-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]butane-1,4-dione is sourced from PubChem (CID 67357854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).