1-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-3-[(4S)-4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]propan-1-one

C26H28ClN3O3S2 — CID 98195101

IUPAC1-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-3-[(4S)-4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]propan-1-one
SMILESO=C(CCN1CCc2sccc2[C@@H]1c1ccccc1)N1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1
InChIInChI=1S/C26H28ClN3O3S2/c27-21-6-8-22(9-7-21)35(32,33)30-17-15-28(16-18-30)25(31)11-14-29-13-10-24-23(12-19-34-24)26(29)20-4-2-1-3-5-20/h1-9,12,19,26H,10-11,13-18H2/t26-/m0/s1
InChIKeyHBXAYFNOZIWAFP-SANMLTNESA-N
MW530.12 g/mol
LogP4.27
Rot. Bonds6

About 1-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-3-[(4S)-4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]propan-1-one

1-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-3-[(4S)-4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]propan-1-one (PubChem CID 98195101) has the molecular formula C26H28ClN3O3S2 and a molecular weight of 530.12 g/mol. Its IUPAC name is 1-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-3-[(4S)-4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]propan-1-one.

Molecular Properties

Compound Name1-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-3-[(4S)-4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]propan-1-one
PubChem CID98195101
Molecular FormulaC26H28ClN3O3S2
Molecular Weight530.12 g/mol
Exact Mass529.13
IUPAC Name1-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-3-[(4S)-4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]propan-1-one
SMILESO=C(CCN1CCc2sccc2[C@@H]1c1ccccc1)N1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1
InChIInChI=1S/C26H28ClN3O3S2/c27-21-6-8-22(9-7-21)35(32,33)30-17-15-28(16-18-30)25(31)11-14-29-13-10-24-23(12-19-34-24)26(29)20-4-2-1-3-5-20/h1-9,12,19,26H,10-11,13-18H2/t26-/m0/s1
InChIKeyHBXAYFNOZIWAFP-SANMLTNESA-N
XLogP4.27
TPSA60.93 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.12
LogP ≤ 54.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 1-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-3-[(4S)-4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]propan-1-one with MolForge

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Related Compounds

1-[4-(benzenesulfonyl)-1,4-diazepan-1-yl]-3-[(4S)-4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]propan-1-one
CID 93008726
(4R)-5-[2-(4-chlorophenyl)sulfonylethyl]-4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridine
CID 30795922
1-[4-[2-(4-fluorophenyl)acetyl]-1,4-diazepan-1-yl]-3-[(4R)-4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]propan-1-one
CID 93008308
1-[4-(2-phenoxyacetyl)-1,4-diazepan-1-yl]-3-(4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)propan-1-one
CID 46078345
1-(3-methyl-4-propanoylpiperazin-1-yl)-3-(4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)propan-1-one
CID 42876165
1-[4-(2-chloroacetyl)piperazin-1-yl]-2-[4-(4-chlorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone
CID 42873398
1-[4-(2,5-dichlorophenyl)sulfonylpiperazin-1-yl]-2-[(4S)-4-(3-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone
CID 98193696
1-[4-(4-tert-butylphenyl)sulfonylpiperazin-1-yl]-2-[(4S)-4-(3-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone
CID 98193691
1-[4-(4-bromophenyl)sulfonylpiperazin-1-yl]-2-(4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)propan-1-one
CID 42876317
1-[4-(4-butylbenzoyl)-1,4-diazepan-1-yl]-3-(4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)propan-1-one
CID 42876160
1-[(3R)-4-(furan-2-carbonyl)-3-methylpiperazin-1-yl]-3-[(4S)-4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]propan-1-one
CID 93008322
1-[(3S)-4-(furan-2-carbonyl)-3-methylpiperazin-1-yl]-3-[(4R)-4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]propan-1-one
CID 129424443

Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-3-[(4S)-4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]propan-1-one?
The IUPAC name of 1-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-3-[(4S)-4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]propan-1-one (CID 98195101) is 1-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-3-[(4S)-4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]propan-1-one.
What is the SMILES notation for 1-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-3-[(4S)-4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]propan-1-one?
The canonical SMILES for 1-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-3-[(4S)-4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]propan-1-one is O=C(CCN1CCc2sccc2[C@@H]1c1ccccc1)N1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1.
What is the InChIKey of 1-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-3-[(4S)-4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]propan-1-one?
The InChIKey is HBXAYFNOZIWAFP-SANMLTNESA-N. The full InChI is InChI=1S/C26H28ClN3O3S2/c27-21-6-8-22(9-7-21)35(32,33)30-17-15-28(16-18-30)25(31)11-14-29-13-10-24-23(12-19-34-24)26(29)20-4-2-1-3-5-20/h1-9,12,19,26H,10-11,13-18H2/t26-/m0/s1.
What are the key properties of 1-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-3-[(4S)-4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]propan-1-one?
1-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-3-[(4S)-4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]propan-1-one has a molecular weight of 530.12 g/mol, XLogP of 4.27, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-3-[(4S)-4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]propan-1-one is sourced from PubChem (CID 98195101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).