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

C18H27N3O4S2 — CID 56533768

IUPAC1-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-4-[4-(2-methylsulfonylethyl)piperazin-1-yl]butane-1,4-dione
SMILESCS(=O)(=O)CCN1CCN(C(=O)CCC(=O)N2CCc3sccc3C2)CC1
InChIInChI=1S/C18H27N3O4S2/c1-27(24,25)13-11-19-7-9-20(10-8-19)17(22)2-3-18(23)21-6-4-16-15(14-21)5-12-26-16/h5,12H,2-4,6-11,13-14H2,1H3
InChIKeyAWRSKHBVGDAASY-UHFFFAOYSA-N
MW413.57 g/mol
LogP0.60
Rot. Bonds6

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

1-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-4-[4-(2-methylsulfonylethyl)piperazin-1-yl]butane-1,4-dione (PubChem CID 56533768) has the molecular formula C18H27N3O4S2 and a molecular weight of 413.57 g/mol. Its IUPAC name is 1-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-4-[4-(2-methylsulfonylethyl)piperazin-1-yl]butane-1,4-dione.

Molecular Properties

Compound Name1-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-4-[4-(2-methylsulfonylethyl)piperazin-1-yl]butane-1,4-dione
PubChem CID56533768
Molecular FormulaC18H27N3O4S2
Molecular Weight413.57 g/mol
Exact Mass413.14
IUPAC Name1-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-4-[4-(2-methylsulfonylethyl)piperazin-1-yl]butane-1,4-dione
SMILESCS(=O)(=O)CCN1CCN(C(=O)CCC(=O)N2CCc3sccc3C2)CC1
InChIInChI=1S/C18H27N3O4S2/c1-27(24,25)13-11-19-7-9-20(10-8-19)17(22)2-3-18(23)21-6-4-16-15(14-21)5-12-26-16/h5,12H,2-4,6-11,13-14H2,1H3
InChIKeyAWRSKHBVGDAASY-UHFFFAOYSA-N
XLogP0.60
TPSA78.00 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.57
LogP ≤ 50.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-(4-methylpiperazin-1-yl)ethanone
CID 25116648
1-(4-benzylsulfonylpiperazin-1-yl)-4-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)butane-1,4-dione
CID 55883518
2-[4-[4-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-4-oxobutanoyl]piperazin-1-yl]-N-propylacetamide
CID 55874753
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
1-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-3-(4-hydroxypiperidin-1-yl)propan-1-one
CID 47314056
1-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-3-[4-[(4-propan-2-ylphenyl)methyl]piperazin-1-yl]propan-1-one
CID 55915803
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-[4-(1-oxo-1-piperidin-1-ylpropan-2-yl)piperazin-1-yl]butane-1,4-dione
CID 86890818
N-(2-aminoethyl)-4-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-4-oxobutanamide
CID 119384096
4-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-N-(2-methyl-3-piperidin-1-ylpropyl)-4-oxobutanamide
CID 55980799
1-[4-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-oxoethyl]piperazin-1-yl]-3,3,3-trifluoropropan-1-one
CID 86868063
1-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-piperazin-1-ylethanone
CID 16770326

Frequently Asked Questions

What is the IUPAC name of 1-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-4-[4-(2-methylsulfonylethyl)piperazin-1-yl]butane-1,4-dione?
The IUPAC name of 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) is 1-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-4-[4-(2-methylsulfonylethyl)piperazin-1-yl]butane-1,4-dione.
What is the SMILES notation for 1-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-4-[4-(2-methylsulfonylethyl)piperazin-1-yl]butane-1,4-dione?
The canonical SMILES for 1-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-4-[4-(2-methylsulfonylethyl)piperazin-1-yl]butane-1,4-dione is CS(=O)(=O)CCN1CCN(C(=O)CCC(=O)N2CCc3sccc3C2)CC1.
What is the InChIKey of 1-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-4-[4-(2-methylsulfonylethyl)piperazin-1-yl]butane-1,4-dione?
The InChIKey is AWRSKHBVGDAASY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N3O4S2/c1-27(24,25)13-11-19-7-9-20(10-8-19)17(22)2-3-18(23)21-6-4-16-15(14-21)5-12-26-16/h5,12H,2-4,6-11,13-14H2,1H3.
What are the key properties of 1-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-4-[4-(2-methylsulfonylethyl)piperazin-1-yl]butane-1,4-dione?
1-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-4-[4-(2-methylsulfonylethyl)piperazin-1-yl]butane-1,4-dione has a molecular weight of 413.57 g/mol, XLogP of 0.60, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-4-[4-(2-methylsulfonylethyl)piperazin-1-yl]butane-1,4-dione is sourced from PubChem (CID 56533768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).