(3S)-3-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-oxoethyl]-4-[(E)-3-(2-methoxyphenyl)prop-2-enyl]piperazin-2-one

C23H27N3O3S — CID 25453522

IUPAC(3S)-3-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-oxoethyl]-4-[(E)-3-(2-methoxyphenyl)prop-2-enyl]piperazin-2-one
SMILESCOc1ccccc1/C=C/CN1CCNC(=O)[C@@H]1CC(=O)N1CCc2sccc2C1
InChIInChI=1S/C23H27N3O3S/c1-29-20-7-3-2-5-17(20)6-4-11-25-13-10-24-23(28)19(25)15-22(27)26-12-8-21-18(16-26)9-14-30-21/h2-7,9,14,19H,8,10-13,15-16H2,1H3,(H,24,28)/b6-4+/t19-/m0/s1
InChIKeyWZVLSTXFOQSTSK-OQBYNLHGSA-N
MW425.55 g/mol
LogP2.55
Rot. Bonds6

About (3S)-3-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-oxoethyl]-4-[(E)-3-(2-methoxyphenyl)prop-2-enyl]piperazin-2-one

(3S)-3-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-oxoethyl]-4-[(E)-3-(2-methoxyphenyl)prop-2-enyl]piperazin-2-one (PubChem CID 25453522) has the molecular formula C23H27N3O3S and a molecular weight of 425.55 g/mol. Its IUPAC name is (3S)-3-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-oxoethyl]-4-[(E)-3-(2-methoxyphenyl)prop-2-enyl]piperazin-2-one.

Molecular Properties

Compound Name(3S)-3-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-oxoethyl]-4-[(E)-3-(2-methoxyphenyl)prop-2-enyl]piperazin-2-one
PubChem CID25453522
Molecular FormulaC23H27N3O3S
Molecular Weight425.55 g/mol
Exact Mass425.18
IUPAC Name(3S)-3-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-oxoethyl]-4-[(E)-3-(2-methoxyphenyl)prop-2-enyl]piperazin-2-one
SMILESCOc1ccccc1/C=C/CN1CCNC(=O)[C@@H]1CC(=O)N1CCc2sccc2C1
InChIInChI=1S/C23H27N3O3S/c1-29-20-7-3-2-5-17(20)6-4-11-25-13-10-24-23(28)19(25)15-22(27)26-12-8-21-18(16-26)9-14-30-21/h2-7,9,14,19H,8,10-13,15-16H2,1H3,(H,24,28)/b6-4+/t19-/m0/s1
InChIKeyWZVLSTXFOQSTSK-OQBYNLHGSA-N
XLogP2.55
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.55
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (3S)-3-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-oxoethyl]-4-[(E)-3-(2-methoxyphenyl)prop-2-enyl]piperazin-2-one with MolForge

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Related Compounds

2-[(2S)-1-[(E)-3-(2-methoxyphenyl)prop-2-enyl]-3-oxopiperazin-2-yl]acetamide
CID 95725682
2-[1-[(E)-3-(2-methoxyphenyl)prop-2-enyl]-3-oxopiperazin-2-yl]-N-methylacetamide
CID 56902232
2-[1-[(E)-3-(2-methoxyphenyl)prop-2-enyl]-3-oxopiperazin-2-yl]-N-methyl-N-propan-2-ylacetamide
CID 56890537
2-[1-[(E)-3-(2-methoxyphenyl)prop-2-enyl]-3-oxopiperazin-2-yl]-N,N-bis(prop-2-enyl)acetamide
CID 45187256
2-[(2R)-1-[(E)-3-(2-methoxyphenyl)prop-2-enyl]-3-oxopiperazin-2-yl]-N-(3-phenylpropyl)acetamide
CID 42189085
N-cyclohexyl-2-[(2R)-1-[(E)-3-(2-methoxyphenyl)prop-2-enyl]-3-oxopiperazin-2-yl]-N-methylacetamide
CID 26328550
2-[1-[(E)-3-(2-methoxyphenyl)prop-2-enyl]-3-oxopiperazin-2-yl]-N-methyl-N-(1,2-oxazol-5-ylmethyl)acetamide
CID 45248092
methyl 2-[(2S)-1-[(E)-3-(4-fluorophenyl)prop-2-enyl]-3-oxopiperazin-2-yl]acetate
CID 129393431
3-ethyl-4-[[4-[(E)-3-(2-methoxyphenyl)prop-2-enyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]piperazin-2-one
CID 118754070
(3S)-4-(3-methylbut-2-enyl)-3-[2-oxo-2-(3-oxo-4-phenylpiperazin-1-yl)ethyl]piperazin-2-one
CID 95709133
[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-oxoethyl] 2-hydroxy-3-methoxybenzoate
CID 18141906
1-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-4-methyl-3-phenylpentan-1-one
CID 146123854

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-oxoethyl]-4-[(E)-3-(2-methoxyphenyl)prop-2-enyl]piperazin-2-one?
The IUPAC name of (3S)-3-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-oxoethyl]-4-[(E)-3-(2-methoxyphenyl)prop-2-enyl]piperazin-2-one (CID 25453522) is (3S)-3-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-oxoethyl]-4-[(E)-3-(2-methoxyphenyl)prop-2-enyl]piperazin-2-one.
What is the SMILES notation for (3S)-3-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-oxoethyl]-4-[(E)-3-(2-methoxyphenyl)prop-2-enyl]piperazin-2-one?
The canonical SMILES for (3S)-3-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-oxoethyl]-4-[(E)-3-(2-methoxyphenyl)prop-2-enyl]piperazin-2-one is COc1ccccc1/C=C/CN1CCNC(=O)[C@@H]1CC(=O)N1CCc2sccc2C1.
What is the InChIKey of (3S)-3-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-oxoethyl]-4-[(E)-3-(2-methoxyphenyl)prop-2-enyl]piperazin-2-one?
The InChIKey is WZVLSTXFOQSTSK-OQBYNLHGSA-N. The full InChI is InChI=1S/C23H27N3O3S/c1-29-20-7-3-2-5-17(20)6-4-11-25-13-10-24-23(28)19(25)15-22(27)26-12-8-21-18(16-26)9-14-30-21/h2-7,9,14,19H,8,10-13,15-16H2,1H3,(H,24,28)/b6-4+/t19-/m0/s1.
What are the key properties of (3S)-3-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-oxoethyl]-4-[(E)-3-(2-methoxyphenyl)prop-2-enyl]piperazin-2-one?
(3S)-3-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-oxoethyl]-4-[(E)-3-(2-methoxyphenyl)prop-2-enyl]piperazin-2-one has a molecular weight of 425.55 g/mol, XLogP of 2.55, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-oxoethyl]-4-[(E)-3-(2-methoxyphenyl)prop-2-enyl]piperazin-2-one is sourced from PubChem (CID 25453522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).