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

C27H35N3O4S — CID 93008422

IUPACethyl 4-[4-[3-[(4S)-4-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]propanoyl]piperazin-1-yl]-4-oxobutanoate
SMILESCCOC(=O)CCC(=O)N1CCN(C(=O)CCN2CCc3sccc3[C@@H]2c2ccccc2C)CC1
InChIInChI=1S/C27H35N3O4S/c1-3-34-26(33)9-8-24(31)28-15-17-29(18-16-28)25(32)11-14-30-13-10-23-22(12-19-35-23)27(30)21-7-5-4-6-20(21)2/h4-7,12,19,27H,3,8-11,13-18H2,1-2H3/t27-/m0/s1
InChIKeySROVHWHDERJNJF-MHZLTWQESA-N
MW497.66 g/mol
LogP3.41
Rot. Bonds8

About 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

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 (PubChem CID 93008422) has the molecular formula C27H35N3O4S and a molecular weight of 497.66 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nameethyl 4-[4-[3-[(4S)-4-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]propanoyl]piperazin-1-yl]-4-oxobutanoate
PubChem CID93008422
Molecular FormulaC27H35N3O4S
Molecular Weight497.66 g/mol
Exact Mass497.23
IUPAC Nameethyl 4-[4-[3-[(4S)-4-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]propanoyl]piperazin-1-yl]-4-oxobutanoate
SMILESCCOC(=O)CCC(=O)N1CCN(C(=O)CCN2CCc3sccc3[C@@H]2c2ccccc2C)CC1
InChIInChI=1S/C27H35N3O4S/c1-3-34-26(33)9-8-24(31)28-15-17-29(18-16-28)25(32)11-14-30-13-10-23-22(12-19-35-23)27(30)21-7-5-4-6-20(21)2/h4-7,12,19,27H,3,8-11,13-18H2,1-2H3/t27-/m0/s1
InChIKeySROVHWHDERJNJF-MHZLTWQESA-N
XLogP3.41
TPSA70.16 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.66
LogP ≤ 53.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 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 with MolForge

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Related Compounds

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-[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
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
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
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
ethyl 4-oxo-4-[4-[2-[(4R)-4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]acetyl]-1,4-diazepan-1-yl]butanoate
CID 93003497
(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
(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
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCOC(=O)CCC(=O)N1CCN(C(=O)CCN2CCc3sccc3[C@@H]2c2ccccc2C)CC1.
What is the InChIKey of 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?
The InChIKey is SROVHWHDERJNJF-MHZLTWQESA-N. The full InChI is InChI=1S/C27H35N3O4S/c1-3-34-26(33)9-8-24(31)28-15-17-29(18-16-28)25(32)11-14-30-13-10-23-22(12-19-35-23)27(30)21-7-5-4-6-20(21)2/h4-7,12,19,27H,3,8-11,13-18H2,1-2H3/t27-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 497.66 g/mol, XLogP of 3.41, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 93008422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).