[5-benzylsulfanyl-3-[1-(3-hydroxypyrrolidin-1-yl)sulfonylazetidin-3-yl]pyrazol-1-yl]-thiophen-2-ylmethanone

C22H24N4O4S3 — CID 175789154

IUPAC[5-benzylsulfanyl-3-[1-(3-hydroxypyrrolidin-1-yl)sulfonylazetidin-3-yl]pyrazol-1-yl]-thiophen-2-ylmethanone
SMILESO=C(c1cccs1)n1nc(C2CN(S(=O)(=O)N3CCC(O)C3)C2)cc1SCc1ccccc1
InChIInChI=1S/C22H24N4O4S3/c27-18-8-9-24(14-18)33(29,30)25-12-17(13-25)19-11-21(32-15-16-5-2-1-3-6-16)26(23-19)22(28)20-7-4-10-31-20/h1-7,10-11,17-18,27H,8-9,12-15H2
InChIKeyWJISEMQIWDGOHF-UHFFFAOYSA-N
MW504.66 g/mol
LogP2.64
Rot. Bonds7

About [5-benzylsulfanyl-3-[1-(3-hydroxypyrrolidin-1-yl)sulfonylazetidin-3-yl]pyrazol-1-yl]-thiophen-2-ylmethanone

[5-benzylsulfanyl-3-[1-(3-hydroxypyrrolidin-1-yl)sulfonylazetidin-3-yl]pyrazol-1-yl]-thiophen-2-ylmethanone (PubChem CID 175789154) has the molecular formula C22H24N4O4S3 and a molecular weight of 504.66 g/mol. Its IUPAC name is [5-benzylsulfanyl-3-[1-(3-hydroxypyrrolidin-1-yl)sulfonylazetidin-3-yl]pyrazol-1-yl]-thiophen-2-ylmethanone.

Molecular Properties

Compound Name[5-benzylsulfanyl-3-[1-(3-hydroxypyrrolidin-1-yl)sulfonylazetidin-3-yl]pyrazol-1-yl]-thiophen-2-ylmethanone
PubChem CID175789154
Molecular FormulaC22H24N4O4S3
Molecular Weight504.66 g/mol
Exact Mass504.10
IUPAC Name[5-benzylsulfanyl-3-[1-(3-hydroxypyrrolidin-1-yl)sulfonylazetidin-3-yl]pyrazol-1-yl]-thiophen-2-ylmethanone
SMILESO=C(c1cccs1)n1nc(C2CN(S(=O)(=O)N3CCC(O)C3)C2)cc1SCc1ccccc1
InChIInChI=1S/C22H24N4O4S3/c27-18-8-9-24(14-18)33(29,30)25-12-17(13-25)19-11-21(32-15-16-5-2-1-3-6-16)26(23-19)22(28)20-7-4-10-31-20/h1-7,10-11,17-18,27H,8-9,12-15H2
InChIKeyWJISEMQIWDGOHF-UHFFFAOYSA-N
XLogP2.64
TPSA95.74 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.66
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

3-[5-[(5-chlorothiophen-2-yl)methyl-methylamino]-1-(thiophene-2-carbonyl)-1,2,4-triazol-3-yl]-1-(3-hydroxypyrrolidin-1-yl)sulfonylpiperidine-2-carboxylic acid
CID 122506838
(3-benzylpyrrolidin-1-yl)-thiophen-2-ylmethanone
CID 110874320
(3-phenylpyrrolidin-1-yl)-thiophen-2-ylmethanone
CID 2908197
[(3R)-3-phenylpiperidin-1-yl]-thiophen-2-ylmethanone
CID 740549
[4-[(3-fluorophenyl)methyl]piperazin-1-yl]-thiophen-2-ylmethanone
CID 828777
[4-[3,5-di(propan-2-yl)pyrazol-1-yl]piperidin-1-yl]-thiophen-2-ylmethanone
CID 83280787
(6S)-6-benzyl-4-[1-(thiophene-2-carbonyl)piperidin-4-yl]piperazin-2-one
CID 137337165
2-[benzenesulfonyl(propyl)amino]-N-[(3-fluorophenyl)methyl]-N-[1-(thiophene-2-carbonyl)piperidin-4-yl]acetamide
CID 46108379
2-phenylethylbenzene;thiophene-2-carboxylic acid
CID 175841387
[3-(morpholin-4-ylsulfonylmethyl)azetidin-1-yl]-thiophen-2-ylmethanone
CID 125423656
(3S)-1-benzylsulfonylpiperidin-3-ol
CID 92966032
(4-imidazol-1-ylpiperidin-1-yl)-thiophen-2-ylmethanone
CID 136579926

Frequently Asked Questions

What is the IUPAC name of [5-benzylsulfanyl-3-[1-(3-hydroxypyrrolidin-1-yl)sulfonylazetidin-3-yl]pyrazol-1-yl]-thiophen-2-ylmethanone?
The IUPAC name of [5-benzylsulfanyl-3-[1-(3-hydroxypyrrolidin-1-yl)sulfonylazetidin-3-yl]pyrazol-1-yl]-thiophen-2-ylmethanone (CID 175789154) is [5-benzylsulfanyl-3-[1-(3-hydroxypyrrolidin-1-yl)sulfonylazetidin-3-yl]pyrazol-1-yl]-thiophen-2-ylmethanone.
What is the SMILES notation for [5-benzylsulfanyl-3-[1-(3-hydroxypyrrolidin-1-yl)sulfonylazetidin-3-yl]pyrazol-1-yl]-thiophen-2-ylmethanone?
The canonical SMILES for [5-benzylsulfanyl-3-[1-(3-hydroxypyrrolidin-1-yl)sulfonylazetidin-3-yl]pyrazol-1-yl]-thiophen-2-ylmethanone is O=C(c1cccs1)n1nc(C2CN(S(=O)(=O)N3CCC(O)C3)C2)cc1SCc1ccccc1.
What is the InChIKey of [5-benzylsulfanyl-3-[1-(3-hydroxypyrrolidin-1-yl)sulfonylazetidin-3-yl]pyrazol-1-yl]-thiophen-2-ylmethanone?
The InChIKey is WJISEMQIWDGOHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N4O4S3/c27-18-8-9-24(14-18)33(29,30)25-12-17(13-25)19-11-21(32-15-16-5-2-1-3-6-16)26(23-19)22(28)20-7-4-10-31-20/h1-7,10-11,17-18,27H,8-9,12-15H2.
What are the key properties of [5-benzylsulfanyl-3-[1-(3-hydroxypyrrolidin-1-yl)sulfonylazetidin-3-yl]pyrazol-1-yl]-thiophen-2-ylmethanone?
[5-benzylsulfanyl-3-[1-(3-hydroxypyrrolidin-1-yl)sulfonylazetidin-3-yl]pyrazol-1-yl]-thiophen-2-ylmethanone has a molecular weight of 504.66 g/mol, XLogP of 2.64, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [5-benzylsulfanyl-3-[1-(3-hydroxypyrrolidin-1-yl)sulfonylazetidin-3-yl]pyrazol-1-yl]-thiophen-2-ylmethanone is sourced from PubChem (CID 175789154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).