1-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-[4-(4-nitrophenyl)sulfonylpiperazin-1-yl]butan-1-one

C21H26N4O5S2 — CID 71575733

IUPAC1-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-[4-(4-nitrophenyl)sulfonylpiperazin-1-yl]butan-1-one
SMILESCCC(C(=O)N1CCc2sccc2C1)N1CCN(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)CC1
InChIInChI=1S/C21H26N4O5S2/c1-2-19(21(26)23-9-7-20-16(15-23)8-14-31-20)22-10-12-24(13-11-22)32(29,30)18-5-3-17(4-6-18)25(27)28/h3-6,8,14,19H,2,7,9-13,15H2,1H3
InChIKeyAFUSXJJDQXPDGN-UHFFFAOYSA-N
MW478.60 g/mol
LogP2.33
Rot. Bonds6

About 1-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-[4-(4-nitrophenyl)sulfonylpiperazin-1-yl]butan-1-one

1-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-[4-(4-nitrophenyl)sulfonylpiperazin-1-yl]butan-1-one (PubChem CID 71575733) has the molecular formula C21H26N4O5S2 and a molecular weight of 478.60 g/mol. Its IUPAC name is 1-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-[4-(4-nitrophenyl)sulfonylpiperazin-1-yl]butan-1-one.

Molecular Properties

Compound Name1-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-[4-(4-nitrophenyl)sulfonylpiperazin-1-yl]butan-1-one
PubChem CID71575733
Molecular FormulaC21H26N4O5S2
Molecular Weight478.60 g/mol
Exact Mass478.13
IUPAC Name1-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-[4-(4-nitrophenyl)sulfonylpiperazin-1-yl]butan-1-one
SMILESCCC(C(=O)N1CCc2sccc2C1)N1CCN(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)CC1
InChIInChI=1S/C21H26N4O5S2/c1-2-19(21(26)23-9-7-20-16(15-23)8-14-31-20)22-10-12-24(13-11-22)32(29,30)18-5-3-17(4-6-18)25(27)28/h3-6,8,14,19H,2,7,9-13,15H2,1H3
InChIKeyAFUSXJJDQXPDGN-UHFFFAOYSA-N
XLogP2.33
TPSA104.07 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.60
LogP ≤ 52.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-(4-fluorophenyl)sulfonylpropan-1-one
CID 55811669
2-(2-chloro-4-nitroanilino)-1-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethanone
CID 133285238
5-(4-ethylsulfonylphenyl)sulfonyl-6,7-dihydro-4H-thieno[3,2-c]pyridine
CID 55903519
2-chloro-N-[1-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-1-oxopentan-2-yl]acetamide
CID 146085843
(2S)-2-amino-1-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)propan-1-one;hydrochloride
CID 119276838
N-[(2S)-1-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-1-oxopentan-2-yl]-2-methylpropanamide
CID 52876316
2-[[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-oxoethyl]amino]-5-nitrobenzamide
CID 133285127
1-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-methoxypropan-1-one
CID 115588170
1-methyl-4-[4-(4-nitrophenoxy)phenyl]sulfonylpiperazine
CID 1107115
[(1S,2R)-2-methylcyclopropyl]-[4-(4-nitrophenyl)sulfonylpiperazin-1-yl]methanone
CID 9496274
(E)-1-[4-(4-nitrophenyl)sulfonylpiperazin-1-yl]but-2-en-1-one
CID 9496267
2-(4-methylphenyl)-1-[4-(4-nitrophenyl)sulfonylpiperazin-1-yl]ethanone
CID 9326648

Frequently Asked Questions

What is the IUPAC name of 1-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-[4-(4-nitrophenyl)sulfonylpiperazin-1-yl]butan-1-one?
The IUPAC name of 1-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-[4-(4-nitrophenyl)sulfonylpiperazin-1-yl]butan-1-one (CID 71575733) is 1-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-[4-(4-nitrophenyl)sulfonylpiperazin-1-yl]butan-1-one.
What is the SMILES notation for 1-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-[4-(4-nitrophenyl)sulfonylpiperazin-1-yl]butan-1-one?
The canonical SMILES for 1-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-[4-(4-nitrophenyl)sulfonylpiperazin-1-yl]butan-1-one is CCC(C(=O)N1CCc2sccc2C1)N1CCN(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)CC1.
What is the InChIKey of 1-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-[4-(4-nitrophenyl)sulfonylpiperazin-1-yl]butan-1-one?
The InChIKey is AFUSXJJDQXPDGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N4O5S2/c1-2-19(21(26)23-9-7-20-16(15-23)8-14-31-20)22-10-12-24(13-11-22)32(29,30)18-5-3-17(4-6-18)25(27)28/h3-6,8,14,19H,2,7,9-13,15H2,1H3.
What are the key properties of 1-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-[4-(4-nitrophenyl)sulfonylpiperazin-1-yl]butan-1-one?
1-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-[4-(4-nitrophenyl)sulfonylpiperazin-1-yl]butan-1-one has a molecular weight of 478.60 g/mol, XLogP of 2.33, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-[4-(4-nitrophenyl)sulfonylpiperazin-1-yl]butan-1-one is sourced from PubChem (CID 71575733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).