[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]-(2-pyrrol-1-yl-5,7-dihydro-4H-thieno[2,3-c]thiopyran-3-yl)methanone

C24H25N3O3S3 — CID 46561493

IUPAC[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]-(2-pyrrol-1-yl-5,7-dihydro-4H-thieno[2,3-c]thiopyran-3-yl)methanone
SMILESO=C(c1c(-n2cccc2)sc2c1CCSC2)N1CCN(S(=O)(=O)/C=C/c2ccccc2)CC1
InChIInChI=1S/C24H25N3O3S3/c28-23(22-20-8-16-31-18-21(20)32-24(22)26-10-4-5-11-26)25-12-14-27(15-13-25)33(29,30)17-9-19-6-2-1-3-7-19/h1-7,9-11,17H,8,12-16,18H2/b17-9+
InChIKeyIIDKQKUGCWBDBI-RQZCQDPDSA-N
MW499.68 g/mol
LogP4.09
Rot. Bonds5

About [4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]-(2-pyrrol-1-yl-5,7-dihydro-4H-thieno[2,3-c]thiopyran-3-yl)methanone

[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]-(2-pyrrol-1-yl-5,7-dihydro-4H-thieno[2,3-c]thiopyran-3-yl)methanone (PubChem CID 46561493) has the molecular formula C24H25N3O3S3 and a molecular weight of 499.68 g/mol. Its IUPAC name is [4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]-(2-pyrrol-1-yl-5,7-dihydro-4H-thieno[2,3-c]thiopyran-3-yl)methanone.

Molecular Properties

Compound Name[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]-(2-pyrrol-1-yl-5,7-dihydro-4H-thieno[2,3-c]thiopyran-3-yl)methanone
PubChem CID46561493
Molecular FormulaC24H25N3O3S3
Molecular Weight499.68 g/mol
Exact Mass499.11
IUPAC Name[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]-(2-pyrrol-1-yl-5,7-dihydro-4H-thieno[2,3-c]thiopyran-3-yl)methanone
SMILESO=C(c1c(-n2cccc2)sc2c1CCSC2)N1CCN(S(=O)(=O)/C=C/c2ccccc2)CC1
InChIInChI=1S/C24H25N3O3S3/c28-23(22-20-8-16-31-18-21(20)32-24(22)26-10-4-5-11-26)25-12-14-27(15-13-25)33(29,30)17-9-19-6-2-1-3-7-19/h1-7,9-11,17H,8,12-16,18H2/b17-9+
InChIKeyIIDKQKUGCWBDBI-RQZCQDPDSA-N
XLogP4.09
TPSA62.62 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.68
LogP ≤ 54.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze [4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]-(2-pyrrol-1-yl-5,7-dihydro-4H-thieno[2,3-c]thiopyran-3-yl)methanone with MolForge

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Related Compounds

4-[4-(2-pyrrol-1-yl-5,7-dihydro-4H-thieno[2,3-c]thiopyran-3-carbonyl)piperazin-1-yl]sulfonylbenzonitrile
CID 46565832
[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-(2-pyrrol-1-yl-5,7-dihydro-4H-thieno[2,3-c]thiopyran-3-yl)methanone
CID 9490032
(4-methylsulfonylpiperazin-1-yl)-(2-pyrrol-1-yl-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)methanone
CID 51252260
(2-bromophenyl)-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]methanone
CID 26870461
[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]-(1,3,5-trimethylpyrazol-4-yl)methanone
CID 33222733
(3-chlorophenyl)-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]methanone
CID 8925154
N-(1-ethylsulfonylpiperidin-4-yl)-2-pyrrol-1-yl-5,7-dihydro-4H-thieno[2,3-c]thiopyran-3-carboxamide
CID 43048479
1H-indol-2-yl-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]methanone
CID 9326935
(2-cyclopropyl-1,3-thiazol-5-yl)-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]methanone
CID 86891303
2-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]-1-piperidin-1-ylethanone
CID 8748884
(1-phenylcyclopropyl)-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]methanone
CID 29456874
(2,5-dimethylpyrazol-3-yl)-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]methanone
CID 55884111

Frequently Asked Questions

What is the IUPAC name of [4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]-(2-pyrrol-1-yl-5,7-dihydro-4H-thieno[2,3-c]thiopyran-3-yl)methanone?
The IUPAC name of [4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]-(2-pyrrol-1-yl-5,7-dihydro-4H-thieno[2,3-c]thiopyran-3-yl)methanone (CID 46561493) is [4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]-(2-pyrrol-1-yl-5,7-dihydro-4H-thieno[2,3-c]thiopyran-3-yl)methanone.
What is the SMILES notation for [4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]-(2-pyrrol-1-yl-5,7-dihydro-4H-thieno[2,3-c]thiopyran-3-yl)methanone?
The canonical SMILES for [4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]-(2-pyrrol-1-yl-5,7-dihydro-4H-thieno[2,3-c]thiopyran-3-yl)methanone is O=C(c1c(-n2cccc2)sc2c1CCSC2)N1CCN(S(=O)(=O)/C=C/c2ccccc2)CC1.
What is the InChIKey of [4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]-(2-pyrrol-1-yl-5,7-dihydro-4H-thieno[2,3-c]thiopyran-3-yl)methanone?
The InChIKey is IIDKQKUGCWBDBI-RQZCQDPDSA-N. The full InChI is InChI=1S/C24H25N3O3S3/c28-23(22-20-8-16-31-18-21(20)32-24(22)26-10-4-5-11-26)25-12-14-27(15-13-25)33(29,30)17-9-19-6-2-1-3-7-19/h1-7,9-11,17H,8,12-16,18H2/b17-9+.
What are the key properties of [4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]-(2-pyrrol-1-yl-5,7-dihydro-4H-thieno[2,3-c]thiopyran-3-yl)methanone?
[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]-(2-pyrrol-1-yl-5,7-dihydro-4H-thieno[2,3-c]thiopyran-3-yl)methanone has a molecular weight of 499.68 g/mol, XLogP of 4.09, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]-(2-pyrrol-1-yl-5,7-dihydro-4H-thieno[2,3-c]thiopyran-3-yl)methanone is sourced from PubChem (CID 46561493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).