[1-(3-chloro-1-benzothiophene-2-carbonyl)piperidin-4-yl]-phenylmethanone

C21H18ClNO2S — CID 41309789

IUPAC[1-(3-chloro-1-benzothiophene-2-carbonyl)piperidin-4-yl]-phenylmethanone
SMILESO=C(c1ccccc1)C1CCN(C(=O)c2sc3ccccc3c2Cl)CC1
InChIInChI=1S/C21H18ClNO2S/c22-18-16-8-4-5-9-17(16)26-20(18)21(25)23-12-10-15(11-13-23)19(24)14-6-2-1-3-7-14/h1-9,15H,10-13H2
InChIKeyPJCVJMZNFSDJKP-UHFFFAOYSA-N
MW383.90 g/mol
LogP5.29
Rot. Bonds3

About [1-(3-chloro-1-benzothiophene-2-carbonyl)piperidin-4-yl]-phenylmethanone

[1-(3-chloro-1-benzothiophene-2-carbonyl)piperidin-4-yl]-phenylmethanone (PubChem CID 41309789) has the molecular formula C21H18ClNO2S and a molecular weight of 383.90 g/mol. Its IUPAC name is [1-(3-chloro-1-benzothiophene-2-carbonyl)piperidin-4-yl]-phenylmethanone.

Molecular Properties

Compound Name[1-(3-chloro-1-benzothiophene-2-carbonyl)piperidin-4-yl]-phenylmethanone
PubChem CID41309789
Molecular FormulaC21H18ClNO2S
Molecular Weight383.90 g/mol
Exact Mass383.07
IUPAC Name[1-(3-chloro-1-benzothiophene-2-carbonyl)piperidin-4-yl]-phenylmethanone
SMILESO=C(c1ccccc1)C1CCN(C(=O)c2sc3ccccc3c2Cl)CC1
InChIInChI=1S/C21H18ClNO2S/c22-18-16-8-4-5-9-17(16)26-20(18)21(25)23-12-10-15(11-13-23)19(24)14-6-2-1-3-7-14/h1-9,15H,10-13H2
InChIKeyPJCVJMZNFSDJKP-UHFFFAOYSA-N
XLogP5.29
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500383.90
LogP ≤ 55.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

[4-(3-chloro-1-benzothiophene-2-carbonyl)-1,4-diazepan-1-yl]-(3-chloro-1-benzothiophen-2-yl)methanone
CID 1000910
(3-chloro-1-benzothiophen-2-yl)-morpholin-4-ylmethanone
CID 748154
[4-(3-chloro-1-benzothiophene-2-carbonyl)piperazin-1-yl]-[(2R)-oxolan-2-yl]methanone
CID 6976204
(3-chloro-1-benzothiophen-2-yl)-[3-(hydroxymethyl)piperidin-1-yl]methanone
CID 43403203
3-chloro-1-benzothiophene-2-carboxylic acid;hydrochloride
CID 69253598
1-[4-[4-(3-chloro-1-benzothiophene-2-carbonyl)piperazin-1-yl]phenyl]ethanone
CID 1245042
(3-chloro-1-benzothiophen-2-yl)-[(2S,6S)-2,6-dimethylmorpholin-4-yl]methanone
CID 889572
[1-(2,5-dichlorobenzoyl)piperidin-4-yl]-phenylmethanone
CID 17449620
(4-methoxycarbonylphenyl) 4-[1-(3-chloro-1-benzothiophene-2-carbonyl)piperidin-4-yl]piperidine-1-carboxylate
CID 3756860
3-chloro-N'-(cyclohexanecarbonyl)-1-benzothiophene-2-carbohydrazide
CID 923362
1-(3-propyl-1-benzothiophene-2-carbonyl)piperidine-4-carboxylic acid
CID 110498505
(3-chloro-1-benzothiophen-2-yl)-[4-[(4-methylphenyl)methyl]piperazin-1-yl]methanone
CID 19297279

Frequently Asked Questions

What is the IUPAC name of [1-(3-chloro-1-benzothiophene-2-carbonyl)piperidin-4-yl]-phenylmethanone?
The IUPAC name of [1-(3-chloro-1-benzothiophene-2-carbonyl)piperidin-4-yl]-phenylmethanone (CID 41309789) is [1-(3-chloro-1-benzothiophene-2-carbonyl)piperidin-4-yl]-phenylmethanone.
What is the SMILES notation for [1-(3-chloro-1-benzothiophene-2-carbonyl)piperidin-4-yl]-phenylmethanone?
The canonical SMILES for [1-(3-chloro-1-benzothiophene-2-carbonyl)piperidin-4-yl]-phenylmethanone is O=C(c1ccccc1)C1CCN(C(=O)c2sc3ccccc3c2Cl)CC1.
What is the InChIKey of [1-(3-chloro-1-benzothiophene-2-carbonyl)piperidin-4-yl]-phenylmethanone?
The InChIKey is PJCVJMZNFSDJKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClNO2S/c22-18-16-8-4-5-9-17(16)26-20(18)21(25)23-12-10-15(11-13-23)19(24)14-6-2-1-3-7-14/h1-9,15H,10-13H2.
What are the key properties of [1-(3-chloro-1-benzothiophene-2-carbonyl)piperidin-4-yl]-phenylmethanone?
[1-(3-chloro-1-benzothiophene-2-carbonyl)piperidin-4-yl]-phenylmethanone has a molecular weight of 383.90 g/mol, XLogP of 5.29, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(3-chloro-1-benzothiophene-2-carbonyl)piperidin-4-yl]-phenylmethanone is sourced from PubChem (CID 41309789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).