ethyl 4-[(2R)-2-methyl-4-[2-[(4R)-4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]acetyl]piperazin-1-yl]-4-oxobutanoate

C26H33N3O4S — CID 129446790

IUPACethyl 4-[(2R)-2-methyl-4-[2-[(4R)-4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]acetyl]piperazin-1-yl]-4-oxobutanoate
SMILESCCOC(=O)CCC(=O)N1CCN(C(=O)CN2CCc3sccc3[C@H]2c2ccccc2)C[C@H]1C
InChIInChI=1S/C26H33N3O4S/c1-3-33-25(32)10-9-23(30)29-15-14-27(17-19(29)2)24(31)18-28-13-11-22-21(12-16-34-22)26(28)20-7-5-4-6-8-20/h4-8,12,16,19,26H,3,9-11,13-15,17-18H2,1-2H3/t19-,26-/m1/s1
InChIKeyOSVWQHADUMYBLX-NIYFSFCBSA-N
MW483.63 g/mol
LogP3.10
Rot. Bonds7

About ethyl 4-[(2R)-2-methyl-4-[2-[(4R)-4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]acetyl]piperazin-1-yl]-4-oxobutanoate

ethyl 4-[(2R)-2-methyl-4-[2-[(4R)-4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]acetyl]piperazin-1-yl]-4-oxobutanoate (PubChem CID 129446790) has the molecular formula C26H33N3O4S and a molecular weight of 483.63 g/mol. Its IUPAC name is ethyl 4-[(2R)-2-methyl-4-[2-[(4R)-4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]acetyl]piperazin-1-yl]-4-oxobutanoate.

Molecular Properties

Compound Nameethyl 4-[(2R)-2-methyl-4-[2-[(4R)-4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]acetyl]piperazin-1-yl]-4-oxobutanoate
PubChem CID129446790
Molecular FormulaC26H33N3O4S
Molecular Weight483.63 g/mol
Exact Mass483.22
IUPAC Nameethyl 4-[(2R)-2-methyl-4-[2-[(4R)-4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]acetyl]piperazin-1-yl]-4-oxobutanoate
SMILESCCOC(=O)CCC(=O)N1CCN(C(=O)CN2CCc3sccc3[C@H]2c2ccccc2)C[C@H]1C
InChIInChI=1S/C26H33N3O4S/c1-3-33-25(32)10-9-23(30)29-15-14-27(17-19(29)2)24(31)18-28-13-11-22-21(12-16-34-22)26(28)20-7-5-4-6-8-20/h4-8,12,16,19,26H,3,9-11,13-15,17-18H2,1-2H3/t19-,26-/m1/s1
InChIKeyOSVWQHADUMYBLX-NIYFSFCBSA-N
XLogP3.10
TPSA70.16 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.63
LogP ≤ 53.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze ethyl 4-[(2R)-2-methyl-4-[2-[(4R)-4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]acetyl]piperazin-1-yl]-4-oxobutanoate with MolForge

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Launch Full Analysis

Related Compounds

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
3-cyclopentyl-1-[2-methyl-4-[2-(4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)acetyl]piperazin-1-yl]propan-1-one
CID 24719134
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
1-[(3R)-3-methyl-4-[(1R,2R)-2-phenylcyclopropanecarbonyl]piperazin-1-yl]-2-[(4R)-4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone
CID 129423420
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
2-[4-(4-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-1-[3-methyl-4-(2-phenylsulfanylacetyl)piperazin-1-yl]ethanone
CID 46078177
1-[4-(2-chloroacetyl)-3-methylpiperazin-1-yl]-2-[4-(4-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone
CID 46078146
1-[2-methyl-4-[2-[4-(4-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]acetyl]piperazin-1-yl]-2,2-diphenylethanone
CID 42876109
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
ethyl 4-[4-[2-[4-(3-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]acetyl]piperazin-1-yl]-4-oxobutanoate
CID 42685260
2,2-dimethyl-1-[(2R)-2-methyl-4-[2-[(4R)-4-(4-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]acetyl]piperazin-1-yl]propan-1-one
CID 93008012

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(2R)-2-methyl-4-[2-[(4R)-4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]acetyl]piperazin-1-yl]-4-oxobutanoate?
The IUPAC name of ethyl 4-[(2R)-2-methyl-4-[2-[(4R)-4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]acetyl]piperazin-1-yl]-4-oxobutanoate (CID 129446790) is ethyl 4-[(2R)-2-methyl-4-[2-[(4R)-4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]acetyl]piperazin-1-yl]-4-oxobutanoate.
What is the SMILES notation for ethyl 4-[(2R)-2-methyl-4-[2-[(4R)-4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]acetyl]piperazin-1-yl]-4-oxobutanoate?
The canonical SMILES for ethyl 4-[(2R)-2-methyl-4-[2-[(4R)-4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]acetyl]piperazin-1-yl]-4-oxobutanoate is CCOC(=O)CCC(=O)N1CCN(C(=O)CN2CCc3sccc3[C@H]2c2ccccc2)C[C@H]1C.
What is the InChIKey of ethyl 4-[(2R)-2-methyl-4-[2-[(4R)-4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]acetyl]piperazin-1-yl]-4-oxobutanoate?
The InChIKey is OSVWQHADUMYBLX-NIYFSFCBSA-N. The full InChI is InChI=1S/C26H33N3O4S/c1-3-33-25(32)10-9-23(30)29-15-14-27(17-19(29)2)24(31)18-28-13-11-22-21(12-16-34-22)26(28)20-7-5-4-6-8-20/h4-8,12,16,19,26H,3,9-11,13-15,17-18H2,1-2H3/t19-,26-/m1/s1.
What are the key properties of ethyl 4-[(2R)-2-methyl-4-[2-[(4R)-4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]acetyl]piperazin-1-yl]-4-oxobutanoate?
ethyl 4-[(2R)-2-methyl-4-[2-[(4R)-4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]acetyl]piperazin-1-yl]-4-oxobutanoate has a molecular weight of 483.63 g/mol, XLogP of 3.10, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(2R)-2-methyl-4-[2-[(4R)-4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]acetyl]piperazin-1-yl]-4-oxobutanoate is sourced from PubChem (CID 129446790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).