1-(4-benzylsulfonylpiperazin-1-yl)-4-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)butane-1,4-dione

C22H27N3O4S2 — CID 55883518

IUPAC1-(4-benzylsulfonylpiperazin-1-yl)-4-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)butane-1,4-dione
SMILESO=C(CCC(=O)N1CCc2sccc2C1)N1CCN(S(=O)(=O)Cc2ccccc2)CC1
InChIInChI=1S/C22H27N3O4S2/c26-21(6-7-22(27)24-10-8-20-19(16-24)9-15-30-20)23-11-13-25(14-12-23)31(28,29)17-18-4-2-1-3-5-18/h1-5,9,15H,6-8,10-14,16-17H2
InChIKeyZTXNMVBWSCXFJU-UHFFFAOYSA-N
MW461.61 g/mol
LogP2.09
Rot. Bonds6

About 1-(4-benzylsulfonylpiperazin-1-yl)-4-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)butane-1,4-dione

1-(4-benzylsulfonylpiperazin-1-yl)-4-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)butane-1,4-dione (PubChem CID 55883518) has the molecular formula C22H27N3O4S2 and a molecular weight of 461.61 g/mol. Its IUPAC name is 1-(4-benzylsulfonylpiperazin-1-yl)-4-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)butane-1,4-dione.

Molecular Properties

Compound Name1-(4-benzylsulfonylpiperazin-1-yl)-4-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)butane-1,4-dione
PubChem CID55883518
Molecular FormulaC22H27N3O4S2
Molecular Weight461.61 g/mol
Exact Mass461.14
IUPAC Name1-(4-benzylsulfonylpiperazin-1-yl)-4-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)butane-1,4-dione
SMILESO=C(CCC(=O)N1CCc2sccc2C1)N1CCN(S(=O)(=O)Cc2ccccc2)CC1
InChIInChI=1S/C22H27N3O4S2/c26-21(6-7-22(27)24-10-8-20-19(16-24)9-15-30-20)23-11-13-25(14-12-23)31(28,29)17-18-4-2-1-3-5-18/h1-5,9,15H,6-8,10-14,16-17H2
InChIKeyZTXNMVBWSCXFJU-UHFFFAOYSA-N
XLogP2.09
TPSA78.00 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.61
LogP ≤ 52.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-4-[4-(2-methylsulfonylethyl)piperazin-1-yl]butane-1,4-dione
CID 56533768
1-(4-benzylsulfonylpiperazin-1-yl)-4-phenoxybutan-1-one
CID 9298890
1-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-4-[4-(2-morpholin-4-ylacetyl)piperazin-1-yl]butane-1,4-dione
CID 55870828
(2S)-2-[[4-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-4-oxobutanoyl]amino]-2-phenylacetic acid
CID 119372661
4-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-4-oxo-N-(4-phenylphenyl)butanamide
CID 52694536
3-(3,4-dihydro-1H-isoquinolin-2-yl)-1-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)propan-1-one
CID 56816880
1-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-4-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]butane-1,4-dione
CID 146084705
1-(4-benzylsulfonylpiperazin-1-yl)-4-(4-ethylphenyl)butane-1,4-dione
CID 27757239
N-(2-aminoethyl)-4-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-4-oxobutanamide
CID 119384096
1-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-(2-hydroxyphenyl)ethanone
CID 78990761
N-(2-aminoethyl)-4-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-4-oxo-N-(2-phenylethyl)butanamide;hydrochloride
CID 120886789
3-(4-benzylsulfonylpiperazin-1-yl)-1-piperidin-1-ylpropan-1-one
CID 78860534

Frequently Asked Questions

What is the IUPAC name of 1-(4-benzylsulfonylpiperazin-1-yl)-4-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)butane-1,4-dione?
The IUPAC name of 1-(4-benzylsulfonylpiperazin-1-yl)-4-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)butane-1,4-dione (CID 55883518) is 1-(4-benzylsulfonylpiperazin-1-yl)-4-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)butane-1,4-dione.
What is the SMILES notation for 1-(4-benzylsulfonylpiperazin-1-yl)-4-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)butane-1,4-dione?
The canonical SMILES for 1-(4-benzylsulfonylpiperazin-1-yl)-4-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)butane-1,4-dione is O=C(CCC(=O)N1CCc2sccc2C1)N1CCN(S(=O)(=O)Cc2ccccc2)CC1.
What is the InChIKey of 1-(4-benzylsulfonylpiperazin-1-yl)-4-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)butane-1,4-dione?
The InChIKey is ZTXNMVBWSCXFJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3O4S2/c26-21(6-7-22(27)24-10-8-20-19(16-24)9-15-30-20)23-11-13-25(14-12-23)31(28,29)17-18-4-2-1-3-5-18/h1-5,9,15H,6-8,10-14,16-17H2.
What are the key properties of 1-(4-benzylsulfonylpiperazin-1-yl)-4-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)butane-1,4-dione?
1-(4-benzylsulfonylpiperazin-1-yl)-4-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)butane-1,4-dione has a molecular weight of 461.61 g/mol, XLogP of 2.09, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-benzylsulfonylpiperazin-1-yl)-4-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)butane-1,4-dione is sourced from PubChem (CID 55883518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).