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

C30H35N3O4S — CID 46078143

IUPAC2-[4-(4-methoxyphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-1-[3-methyl-4-(2-phenylmethoxyacetyl)piperazin-1-yl]ethanone
SMILESCOc1ccc(C2c3ccsc3CCN2CC(=O)N2CCN(C(=O)COCc3ccccc3)C(C)C2)cc1
InChIInChI=1S/C30H35N3O4S/c1-22-18-31(15-16-33(22)29(35)21-37-20-23-6-4-3-5-7-23)28(34)19-32-14-12-27-26(13-17-38-27)30(32)24-8-10-25(36-2)11-9-24/h3-11,13,17,22,30H,12,14-16,18-21H2,1-2H3
InChIKeyOCRSTZVIDXWCGT-UHFFFAOYSA-N
MW533.69 g/mol
LogP3.98
Rot. Bonds8

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

2-[4-(4-methoxyphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-1-[3-methyl-4-(2-phenylmethoxyacetyl)piperazin-1-yl]ethanone (PubChem CID 46078143) has the molecular formula C30H35N3O4S and a molecular weight of 533.69 g/mol. Its IUPAC name is 2-[4-(4-methoxyphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-1-[3-methyl-4-(2-phenylmethoxyacetyl)piperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-[4-(4-methoxyphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-1-[3-methyl-4-(2-phenylmethoxyacetyl)piperazin-1-yl]ethanone
PubChem CID46078143
Molecular FormulaC30H35N3O4S
Molecular Weight533.69 g/mol
Exact Mass533.23
IUPAC Name2-[4-(4-methoxyphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-1-[3-methyl-4-(2-phenylmethoxyacetyl)piperazin-1-yl]ethanone
SMILESCOc1ccc(C2c3ccsc3CCN2CC(=O)N2CCN(C(=O)COCc3ccccc3)C(C)C2)cc1
InChIInChI=1S/C30H35N3O4S/c1-22-18-31(15-16-33(22)29(35)21-37-20-23-6-4-3-5-7-23)28(34)19-32-14-12-27-26(13-17-38-27)30(32)24-8-10-25(36-2)11-9-24/h3-11,13,17,22,30H,12,14-16,18-21H2,1-2H3
InChIKeyOCRSTZVIDXWCGT-UHFFFAOYSA-N
XLogP3.98
TPSA62.32 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.69
LogP ≤ 53.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

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Related Compounds

1-[(3S)-4-(2-chloroacetyl)-3-methylpiperazin-1-yl]-2-[(4S)-4-(4-methoxyphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone
CID 93007948
1-[(2R)-4-[2-[(4R)-4-(4-methoxyphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]acetyl]-2-methylpiperazin-1-yl]-3-methylbutan-1-one
CID 98637783
1-[(2S)-4-[2-[(4S)-4-(4-methoxyphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]acetyl]-2-methylpiperazin-1-yl]-3,3-dimethylbutan-1-one
CID 93007973
1-[(2S)-4-[2-[(4R)-4-(4-methoxyphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]acetyl]-2-methylpiperazin-1-yl]-3,3-dimethylbutan-1-one
CID 99731529
1-[(2S)-4-[2-[(4S)-4-(4-methoxyphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]acetyl]-2-methylpiperazin-1-yl]nonan-1-one
CID 98396583
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-(4-tert-butylbenzoyl)-3-methylpiperazin-1-yl]-2-[4-(4-methoxyphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone
CID 46078128
1-[(3S)-4-(4-tert-butylbenzoyl)-3-methylpiperazin-1-yl]-2-[(4S)-4-(4-methoxyphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone
CID 98342572
3,3-dimethyl-1-[(2R)-2-methyl-4-[2-[(4S)-4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]acetyl]piperazin-1-yl]butan-1-one
CID 93007915
3,3-dimethyl-1-[2-methyl-4-[2-(4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)acetyl]piperazin-1-yl]butan-1-one
CID 46078090
2-[(4R)-4-(4-methoxyphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-1-[(3R)-3-methyl-4-[4-(trifluoromethyl)benzoyl]piperazin-1-yl]ethanone
CID 98637865
1-[4-(3,4-dichlorobenzoyl)-3-methylpiperazin-1-yl]-2-[4-(4-methoxyphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone
CID 46078126

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-methoxyphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-1-[3-methyl-4-(2-phenylmethoxyacetyl)piperazin-1-yl]ethanone?
The IUPAC name of 2-[4-(4-methoxyphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-1-[3-methyl-4-(2-phenylmethoxyacetyl)piperazin-1-yl]ethanone (CID 46078143) is 2-[4-(4-methoxyphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-1-[3-methyl-4-(2-phenylmethoxyacetyl)piperazin-1-yl]ethanone.
What is the SMILES notation for 2-[4-(4-methoxyphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-1-[3-methyl-4-(2-phenylmethoxyacetyl)piperazin-1-yl]ethanone?
The canonical SMILES for 2-[4-(4-methoxyphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-1-[3-methyl-4-(2-phenylmethoxyacetyl)piperazin-1-yl]ethanone is COc1ccc(C2c3ccsc3CCN2CC(=O)N2CCN(C(=O)COCc3ccccc3)C(C)C2)cc1.
What is the InChIKey of 2-[4-(4-methoxyphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-1-[3-methyl-4-(2-phenylmethoxyacetyl)piperazin-1-yl]ethanone?
The InChIKey is OCRSTZVIDXWCGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35N3O4S/c1-22-18-31(15-16-33(22)29(35)21-37-20-23-6-4-3-5-7-23)28(34)19-32-14-12-27-26(13-17-38-27)30(32)24-8-10-25(36-2)11-9-24/h3-11,13,17,22,30H,12,14-16,18-21H2,1-2H3.
What are the key properties of 2-[4-(4-methoxyphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-1-[3-methyl-4-(2-phenylmethoxyacetyl)piperazin-1-yl]ethanone?
2-[4-(4-methoxyphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-1-[3-methyl-4-(2-phenylmethoxyacetyl)piperazin-1-yl]ethanone has a molecular weight of 533.69 g/mol, XLogP of 3.98, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-methoxyphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-1-[3-methyl-4-(2-phenylmethoxyacetyl)piperazin-1-yl]ethanone is sourced from PubChem (CID 46078143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).