1-[(2R)-4-[6-[(3-fluorophenyl)methyl]thieno[2,3-b]pyrrole-5-carbonyl]-2-methylpiperazin-1-yl]propan-1-one

C22H24FN3O2S — CID 7416283

IUPAC1-[(2R)-4-[6-[(3-fluorophenyl)methyl]thieno[2,3-b]pyrrole-5-carbonyl]-2-methylpiperazin-1-yl]propan-1-one
SMILESCCC(=O)N1CCN(C(=O)c2cc3ccsc3n2Cc2cccc(F)c2)C[C@H]1C
InChIInChI=1S/C22H24FN3O2S/c1-3-20(27)25-9-8-24(13-15(25)2)21(28)19-12-17-7-10-29-22(17)26(19)14-16-5-4-6-18(23)11-16/h4-7,10-12,15H,3,8-9,13-14H2,1-2H3/t15-/m1/s1
InChIKeyHMZXGAIZZYBPSD-OAHLLOKOSA-N
MW413.52 g/mol
LogP3.97
Rot. Bonds4

About 1-[(2R)-4-[6-[(3-fluorophenyl)methyl]thieno[2,3-b]pyrrole-5-carbonyl]-2-methylpiperazin-1-yl]propan-1-one

1-[(2R)-4-[6-[(3-fluorophenyl)methyl]thieno[2,3-b]pyrrole-5-carbonyl]-2-methylpiperazin-1-yl]propan-1-one (PubChem CID 7416283) has the molecular formula C22H24FN3O2S and a molecular weight of 413.52 g/mol. Its IUPAC name is 1-[(2R)-4-[6-[(3-fluorophenyl)methyl]thieno[2,3-b]pyrrole-5-carbonyl]-2-methylpiperazin-1-yl]propan-1-one.

Molecular Properties

Compound Name1-[(2R)-4-[6-[(3-fluorophenyl)methyl]thieno[2,3-b]pyrrole-5-carbonyl]-2-methylpiperazin-1-yl]propan-1-one
PubChem CID7416283
Molecular FormulaC22H24FN3O2S
Molecular Weight413.52 g/mol
Exact Mass413.16
IUPAC Name1-[(2R)-4-[6-[(3-fluorophenyl)methyl]thieno[2,3-b]pyrrole-5-carbonyl]-2-methylpiperazin-1-yl]propan-1-one
SMILESCCC(=O)N1CCN(C(=O)c2cc3ccsc3n2Cc2cccc(F)c2)C[C@H]1C
InChIInChI=1S/C22H24FN3O2S/c1-3-20(27)25-9-8-24(13-15(25)2)21(28)19-12-17-7-10-29-22(17)26(19)14-16-5-4-6-18(23)11-16/h4-7,10-12,15H,3,8-9,13-14H2,1-2H3/t15-/m1/s1
InChIKeyHMZXGAIZZYBPSD-OAHLLOKOSA-N
XLogP3.97
TPSA45.55 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.52
LogP ≤ 53.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(2S)-4-[6-[(3-fluorophenyl)methyl]thieno[2,3-b]pyrrole-5-carbonyl]-2-methylpiperazin-1-yl]-3-phenylpropan-1-one
CID 93117058
(2-fluorophenyl)-[(2R)-4-[6-[(3-fluorophenyl)methyl]thieno[2,3-b]pyrrole-5-carbonyl]-2-methylpiperazin-1-yl]methanone
CID 93117059
[(2S)-4-[6-[(3-fluorophenyl)methyl]thieno[2,3-b]pyrrole-5-carbonyl]-2-methylpiperazin-1-yl]-[(1S,2R)-2-phenylcyclopropyl]methanone
CID 93117071
(4-fluorophenyl)-[(2R)-2-methyl-4-[6-[(3-methylphenyl)methyl]thieno[2,3-b]pyrrole-5-carbonyl]piperazin-1-yl]methanone
CID 93116958
3-chloro-1-[2-methyl-4-[6-[(3-methylphenyl)methyl]thieno[2,3-b]pyrrole-5-carbonyl]piperazin-1-yl]propan-1-one
CID 42797352
2-methoxy-1-[(2R)-4-[6-[(3-methoxyphenyl)methyl]thieno[2,3-b]pyrrole-5-carbonyl]-2-methylpiperazin-1-yl]ethanone
CID 93117072
1-[4-[6-[(3-methoxyphenyl)methyl]thieno[2,3-b]pyrrole-5-carbonyl]-2-methylpiperazin-1-yl]-2,2-dimethylpropan-1-one
CID 42797380
1-[4-[6-[(3-methoxyphenyl)methyl]thieno[2,3-b]pyrrole-5-carbonyl]-2-methylpiperazin-1-yl]-2-phenoxyethanone
CID 46128750
4-[6-[(3-methoxyphenyl)methyl]thieno[2,3-b]pyrrole-5-carbonyl]-N,N,2-trimethylpiperazine-1-carboxamide
CID 42797395
4-[6-[(3-methoxyphenyl)methyl]thieno[2,3-b]pyrrole-5-carbonyl]-2-methyl-N-phenylpiperazine-1-carboxamide
CID 42797463
(2R)-4-[6-[(4-fluorophenyl)methyl]thieno[2,3-b]pyrrole-5-carbonyl]-N-(4-methoxyphenyl)-2-methylpiperazine-1-carboxamide
CID 93117186
1-[(2S)-4-(6-ethylthieno[2,3-b]pyrrole-5-carbonyl)-2-methylpiperazin-1-yl]-2-phenoxyethanone
CID 7414908

Frequently Asked Questions

What is the IUPAC name of 1-[(2R)-4-[6-[(3-fluorophenyl)methyl]thieno[2,3-b]pyrrole-5-carbonyl]-2-methylpiperazin-1-yl]propan-1-one?
The IUPAC name of 1-[(2R)-4-[6-[(3-fluorophenyl)methyl]thieno[2,3-b]pyrrole-5-carbonyl]-2-methylpiperazin-1-yl]propan-1-one (CID 7416283) is 1-[(2R)-4-[6-[(3-fluorophenyl)methyl]thieno[2,3-b]pyrrole-5-carbonyl]-2-methylpiperazin-1-yl]propan-1-one.
What is the SMILES notation for 1-[(2R)-4-[6-[(3-fluorophenyl)methyl]thieno[2,3-b]pyrrole-5-carbonyl]-2-methylpiperazin-1-yl]propan-1-one?
The canonical SMILES for 1-[(2R)-4-[6-[(3-fluorophenyl)methyl]thieno[2,3-b]pyrrole-5-carbonyl]-2-methylpiperazin-1-yl]propan-1-one is CCC(=O)N1CCN(C(=O)c2cc3ccsc3n2Cc2cccc(F)c2)C[C@H]1C.
What is the InChIKey of 1-[(2R)-4-[6-[(3-fluorophenyl)methyl]thieno[2,3-b]pyrrole-5-carbonyl]-2-methylpiperazin-1-yl]propan-1-one?
The InChIKey is HMZXGAIZZYBPSD-OAHLLOKOSA-N. The full InChI is InChI=1S/C22H24FN3O2S/c1-3-20(27)25-9-8-24(13-15(25)2)21(28)19-12-17-7-10-29-22(17)26(19)14-16-5-4-6-18(23)11-16/h4-7,10-12,15H,3,8-9,13-14H2,1-2H3/t15-/m1/s1.
What are the key properties of 1-[(2R)-4-[6-[(3-fluorophenyl)methyl]thieno[2,3-b]pyrrole-5-carbonyl]-2-methylpiperazin-1-yl]propan-1-one?
1-[(2R)-4-[6-[(3-fluorophenyl)methyl]thieno[2,3-b]pyrrole-5-carbonyl]-2-methylpiperazin-1-yl]propan-1-one has a molecular weight of 413.52 g/mol, XLogP of 3.97, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R)-4-[6-[(3-fluorophenyl)methyl]thieno[2,3-b]pyrrole-5-carbonyl]-2-methylpiperazin-1-yl]propan-1-one is sourced from PubChem (CID 7416283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).