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

C29H33N3O3S — CID 46078421

IUPAC3-[4-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-1-[4-(2-phenoxyacetyl)piperazin-1-yl]propan-1-one
SMILESCc1ccccc1C1c2ccsc2CCN1CCC(=O)N1CCN(C(=O)COc2ccccc2)CC1
InChIInChI=1S/C29H33N3O3S/c1-22-7-5-6-10-24(22)29-25-13-20-36-26(25)11-14-32(29)15-12-27(33)30-16-18-31(19-17-30)28(34)21-35-23-8-3-2-4-9-23/h2-10,13,20,29H,11-12,14-19,21H2,1H3
InChIKeyMSTQZJFCQZLSLN-UHFFFAOYSA-N
MW503.67 g/mol
LogP4.14
Rot. Bonds7

About 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

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 (PubChem CID 46078421) has the molecular formula C29H33N3O3S and a molecular weight of 503.67 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-[4-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-1-[4-(2-phenoxyacetyl)piperazin-1-yl]propan-1-one
PubChem CID46078421
Molecular FormulaC29H33N3O3S
Molecular Weight503.67 g/mol
Exact Mass503.22
IUPAC Name3-[4-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-1-[4-(2-phenoxyacetyl)piperazin-1-yl]propan-1-one
SMILESCc1ccccc1C1c2ccsc2CCN1CCC(=O)N1CCN(C(=O)COc2ccccc2)CC1
InChIInChI=1S/C29H33N3O3S/c1-22-7-5-6-10-24(22)29-25-13-20-36-26(25)11-14-32(29)15-12-27(33)30-16-18-31(19-17-30)28(34)21-35-23-8-3-2-4-9-23/h2-10,13,20,29H,11-12,14-19,21H2,1H3
InChIKeyMSTQZJFCQZLSLN-UHFFFAOYSA-N
XLogP4.14
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 ≤ 54.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 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 with MolForge

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Related Compounds

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
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
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
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
3,3-dimethyl-1-[4-[3-[(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 93008436
3-[(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 93008439
(2S)-1-[4-[3-[(4S)-4-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]propanoyl]-1,4-diazepan-1-yl]-2-phenylbutan-1-one
CID 93008446
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
1-[4-[2-(4-fluorophenyl)acetyl]-1,4-diazepan-1-yl]-3-[(4S)-4-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]propan-1-one
CID 93008451
(2S)-2-ethyl-1-[4-[3-[(4R)-4-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]propanoyl]-1,4-diazepan-1-yl]hexan-1-one
CID 129427520
3-[4-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-1-[4-(4-nitrobenzoyl)-1,4-diazepan-1-yl]propan-1-one
CID 46078432
(2S)-2-ethyl-1-[4-[3-[(4S)-4-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]propanoyl]-1,4-diazepan-1-yl]hexan-1-one
CID 93008445

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1ccccc1C1c2ccsc2CCN1CCC(=O)N1CCN(C(=O)COc2ccccc2)CC1.
What is the InChIKey of 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?
The InChIKey is MSTQZJFCQZLSLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33N3O3S/c1-22-7-5-6-10-24(22)29-25-13-20-36-26(25)11-14-32(29)15-12-27(33)30-16-18-31(19-17-30)28(34)21-35-23-8-3-2-4-9-23/h2-10,13,20,29H,11-12,14-19,21H2,1H3.
What are the key properties of 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?
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 has a molecular weight of 503.67 g/mol, XLogP of 4.14, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 46078421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).