(1,1-dihydroxy-1-benzothiophen-4-yl)-[4-(4-fluorophenyl)piperazin-1-yl]methanone

C19H19FN2O3S — CID 70007675

IUPAC(1,1-dihydroxy-1-benzothiophen-4-yl)-[4-(4-fluorophenyl)piperazin-1-yl]methanone
SMILESO=C(c1cccc2c1C=CS2(O)O)N1CCN(c2ccc(F)cc2)CC1
InChIInChI=1S/C19H19FN2O3S/c20-14-4-6-15(7-5-14)21-9-11-22(12-10-21)19(23)17-2-1-3-18-16(17)8-13-26(18,24)25/h1-8,13,24-25H,9-12H2
InChIKeyCJBMBFKWFODNSJ-UHFFFAOYSA-N
MW374.44 g/mol
LogP3.88
Rot. Bonds2

About (1,1-dihydroxy-1-benzothiophen-4-yl)-[4-(4-fluorophenyl)piperazin-1-yl]methanone

(1,1-dihydroxy-1-benzothiophen-4-yl)-[4-(4-fluorophenyl)piperazin-1-yl]methanone (PubChem CID 70007675) has the molecular formula C19H19FN2O3S and a molecular weight of 374.44 g/mol. Its IUPAC name is (1,1-dihydroxy-1-benzothiophen-4-yl)-[4-(4-fluorophenyl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name(1,1-dihydroxy-1-benzothiophen-4-yl)-[4-(4-fluorophenyl)piperazin-1-yl]methanone
PubChem CID70007675
Molecular FormulaC19H19FN2O3S
Molecular Weight374.44 g/mol
Exact Mass374.11
IUPAC Name(1,1-dihydroxy-1-benzothiophen-4-yl)-[4-(4-fluorophenyl)piperazin-1-yl]methanone
SMILESO=C(c1cccc2c1C=CS2(O)O)N1CCN(c2ccc(F)cc2)CC1
InChIInChI=1S/C19H19FN2O3S/c20-14-4-6-15(7-5-14)21-9-11-22(12-10-21)19(23)17-2-1-3-18-16(17)8-13-26(18,24)25/h1-8,13,24-25H,9-12H2
InChIKeyCJBMBFKWFODNSJ-UHFFFAOYSA-N
XLogP3.88
TPSA64.01 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.44
LogP ≤ 53.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(1,1-dihydroxy-1-benzothiophen-4-yl)-[4-(3-methylphenyl)piperazin-1-yl]methanone;hydrochloride
CID 70008490
(2-fluorophenyl)-[4-(4-fluorophenyl)piperazin-1-yl]methanone
CID 798980
(2-chloro-4-fluorophenyl)-[4-(4-fluorophenyl)piperazin-1-yl]methanone
CID 46797435
(3-amino-2-methylphenyl)-[4-(4-fluorophenyl)piperazin-1-yl]methanone
CID 28723150
(1,1-dihydroxy-1-benzothiophen-4-yl)-[4-[(4-phenylphenyl)methyl]piperazin-1-yl]methanone
CID 70000673
[3-[4-(4-fluorophenyl)piperazine-1-carbonyl]phenyl]-pyrrolidin-1-ylmethanone
CID 109051662
(2,3-dichlorophenyl)-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]methanone
CID 87029905
[4-(4-fluorophenyl)piperazin-1-yl]-(2-pyrrolidin-1-yl-3-pyridinyl)methanone
CID 84575308
(2-chloro-4-methylphenyl)-[4-(4-fluorophenyl)piperazin-1-yl]methanone
CID 100520261
(2,5-dimethyl-1H-pyrrol-3-yl)-[4-(4-fluorophenyl)piperazin-1-yl]methanone
CID 110766155
(2,5-dimethylthiophen-3-yl)-[4-(4-fluorophenyl)piperazin-1-yl]methanone
CID 9207325
(2,6-dimethoxyphenyl)-[4-(4-fluorophenyl)piperazin-1-yl]methanone
CID 668885

Frequently Asked Questions

What is the IUPAC name of (1,1-dihydroxy-1-benzothiophen-4-yl)-[4-(4-fluorophenyl)piperazin-1-yl]methanone?
The IUPAC name of (1,1-dihydroxy-1-benzothiophen-4-yl)-[4-(4-fluorophenyl)piperazin-1-yl]methanone (CID 70007675) is (1,1-dihydroxy-1-benzothiophen-4-yl)-[4-(4-fluorophenyl)piperazin-1-yl]methanone.
What is the SMILES notation for (1,1-dihydroxy-1-benzothiophen-4-yl)-[4-(4-fluorophenyl)piperazin-1-yl]methanone?
The canonical SMILES for (1,1-dihydroxy-1-benzothiophen-4-yl)-[4-(4-fluorophenyl)piperazin-1-yl]methanone is O=C(c1cccc2c1C=CS2(O)O)N1CCN(c2ccc(F)cc2)CC1.
What is the InChIKey of (1,1-dihydroxy-1-benzothiophen-4-yl)-[4-(4-fluorophenyl)piperazin-1-yl]methanone?
The InChIKey is CJBMBFKWFODNSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19FN2O3S/c20-14-4-6-15(7-5-14)21-9-11-22(12-10-21)19(23)17-2-1-3-18-16(17)8-13-26(18,24)25/h1-8,13,24-25H,9-12H2.
What are the key properties of (1,1-dihydroxy-1-benzothiophen-4-yl)-[4-(4-fluorophenyl)piperazin-1-yl]methanone?
(1,1-dihydroxy-1-benzothiophen-4-yl)-[4-(4-fluorophenyl)piperazin-1-yl]methanone has a molecular weight of 374.44 g/mol, XLogP of 3.88, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1,1-dihydroxy-1-benzothiophen-4-yl)-[4-(4-fluorophenyl)piperazin-1-yl]methanone is sourced from PubChem (CID 70007675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).