1-[(3S)-3-methyl-4-(2-phenoxyacetyl)piperazin-1-yl]-3-[(4S)-4-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]propan-1-one

C30H35N3O3S — CID 98637802

IUPAC1-[(3S)-3-methyl-4-(2-phenoxyacetyl)piperazin-1-yl]-3-[(4S)-4-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]propan-1-one
SMILESCc1ccccc1[C@H]1c2ccsc2CCN1CCC(=O)N1CCN(C(=O)COc2ccccc2)[C@@H](C)C1
InChIInChI=1S/C30H35N3O3S/c1-22-8-6-7-11-25(22)30-26-14-19-37-27(26)12-15-31(30)16-13-28(34)32-17-18-33(23(2)20-32)29(35)21-36-24-9-4-3-5-10-24/h3-11,14,19,23,30H,12-13,15-18,20-21H2,1-2H3/t23-,30-/m0/s1
InChIKeyOQAOFUTVSOTAKC-JHOBJCJYSA-N
MW517.70 g/mol
LogP4.53
Rot. Bonds7

About 1-[(3S)-3-methyl-4-(2-phenoxyacetyl)piperazin-1-yl]-3-[(4S)-4-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]propan-1-one

1-[(3S)-3-methyl-4-(2-phenoxyacetyl)piperazin-1-yl]-3-[(4S)-4-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]propan-1-one (PubChem CID 98637802) has the molecular formula C30H35N3O3S and a molecular weight of 517.70 g/mol. Its IUPAC name is 1-[(3S)-3-methyl-4-(2-phenoxyacetyl)piperazin-1-yl]-3-[(4S)-4-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]propan-1-one.

Molecular Properties

Compound Name1-[(3S)-3-methyl-4-(2-phenoxyacetyl)piperazin-1-yl]-3-[(4S)-4-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]propan-1-one
PubChem CID98637802
Molecular FormulaC30H35N3O3S
Molecular Weight517.70 g/mol
Exact Mass517.24
IUPAC Name1-[(3S)-3-methyl-4-(2-phenoxyacetyl)piperazin-1-yl]-3-[(4S)-4-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]propan-1-one
SMILESCc1ccccc1[C@H]1c2ccsc2CCN1CCC(=O)N1CCN(C(=O)COc2ccccc2)[C@@H](C)C1
InChIInChI=1S/C30H35N3O3S/c1-22-8-6-7-11-25(22)30-26-14-19-37-27(26)12-15-31(30)16-13-28(34)32-17-18-33(23(2)20-32)29(35)21-36-24-9-4-3-5-10-24/h3-11,14,19,23,30H,12-13,15-18,20-21H2,1-2H3/t23-,30-/m0/s1
InChIKeyOQAOFUTVSOTAKC-JHOBJCJYSA-N
XLogP4.53
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 ≤ 54.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

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Related Compounds

1-[3-methyl-4-(2-phenoxyacetyl)piperazin-1-yl]-3-(4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)propan-1-one
CID 46078370
3-[4-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-1-[4-(2-phenoxyacetyl)piperazin-1-yl]propan-1-one
CID 46078421
1-[(3S)-4-(2-chlorobenzoyl)-3-methylpiperazin-1-yl]-3-[(4S)-4-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]propan-1-one
CID 98637966
1-[4-(2-chlorobenzoyl)-3-methylpiperazin-1-yl]-3-[4-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]propan-1-one
CID 46078446
1-(3-methyl-4-propanoylpiperazin-1-yl)-3-(4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)propan-1-one
CID 42876165
1-[4-(2-methoxyacetyl)-3-methylpiperazin-1-yl]-3-[4-(4-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]propan-1-one
CID 42876223
ethyl 4-[4-[3-[(4S)-4-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]propanoyl]piperazin-1-yl]-4-oxobutanoate
CID 93008422
3,3-dimethyl-1-[(2R)-2-methyl-4-[2-[(4S)-4-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]acetyl]piperazin-1-yl]butan-1-one
CID 93008104
2-[(4R)-4-(3-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-1-[(3R)-3-methyl-4-(2-phenoxyacetyl)piperazin-1-yl]ethanone
CID 98637661
1-[4-(2-phenoxyacetyl)-1,4-diazepan-1-yl]-3-(4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)propan-1-one
CID 46078345
1-[(3R)-4-(3,5-dimethoxybenzoyl)-3-methylpiperazin-1-yl]-2-[(4R)-4-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone
CID 93008121
1-[4-[3-[4-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]propanoyl]piperazin-1-yl]nonan-1-one
CID 46078428

Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-3-methyl-4-(2-phenoxyacetyl)piperazin-1-yl]-3-[(4S)-4-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]propan-1-one?
The IUPAC name of 1-[(3S)-3-methyl-4-(2-phenoxyacetyl)piperazin-1-yl]-3-[(4S)-4-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]propan-1-one (CID 98637802) is 1-[(3S)-3-methyl-4-(2-phenoxyacetyl)piperazin-1-yl]-3-[(4S)-4-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]propan-1-one.
What is the SMILES notation for 1-[(3S)-3-methyl-4-(2-phenoxyacetyl)piperazin-1-yl]-3-[(4S)-4-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]propan-1-one?
The canonical SMILES for 1-[(3S)-3-methyl-4-(2-phenoxyacetyl)piperazin-1-yl]-3-[(4S)-4-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]propan-1-one is Cc1ccccc1[C@H]1c2ccsc2CCN1CCC(=O)N1CCN(C(=O)COc2ccccc2)[C@@H](C)C1.
What is the InChIKey of 1-[(3S)-3-methyl-4-(2-phenoxyacetyl)piperazin-1-yl]-3-[(4S)-4-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]propan-1-one?
The InChIKey is OQAOFUTVSOTAKC-JHOBJCJYSA-N. The full InChI is InChI=1S/C30H35N3O3S/c1-22-8-6-7-11-25(22)30-26-14-19-37-27(26)12-15-31(30)16-13-28(34)32-17-18-33(23(2)20-32)29(35)21-36-24-9-4-3-5-10-24/h3-11,14,19,23,30H,12-13,15-18,20-21H2,1-2H3/t23-,30-/m0/s1.
What are the key properties of 1-[(3S)-3-methyl-4-(2-phenoxyacetyl)piperazin-1-yl]-3-[(4S)-4-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]propan-1-one?
1-[(3S)-3-methyl-4-(2-phenoxyacetyl)piperazin-1-yl]-3-[(4S)-4-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]propan-1-one has a molecular weight of 517.70 g/mol, XLogP of 4.53, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S)-3-methyl-4-(2-phenoxyacetyl)piperazin-1-yl]-3-[(4S)-4-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]propan-1-one is sourced from PubChem (CID 98637802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).