3-(6-chloro-1-benzothiophen-2-yl)-1-piperidin-1-ylprop-2-en-1-one

C16H16ClNOS — CID 68717158

IUPAC3-(6-chloro-1-benzothiophen-2-yl)-1-piperidin-1-ylprop-2-en-1-one
SMILESO=C(C=Cc1cc2ccc(Cl)cc2s1)N1CCCCC1
InChIInChI=1S/C16H16ClNOS/c17-13-5-4-12-10-14(20-15(12)11-13)6-7-16(19)18-8-2-1-3-9-18/h4-7,10-11H,1-3,8-9H2
InChIKeyWHPHQKQKNVZXLS-UHFFFAOYSA-N
MW305.83 g/mol
LogP4.58
Rot. Bonds2

About 3-(6-chloro-1-benzothiophen-2-yl)-1-piperidin-1-ylprop-2-en-1-one

3-(6-chloro-1-benzothiophen-2-yl)-1-piperidin-1-ylprop-2-en-1-one (PubChem CID 68717158) has the molecular formula C16H16ClNOS and a molecular weight of 305.83 g/mol. Its IUPAC name is 3-(6-chloro-1-benzothiophen-2-yl)-1-piperidin-1-ylprop-2-en-1-one.

Molecular Properties

Compound Name3-(6-chloro-1-benzothiophen-2-yl)-1-piperidin-1-ylprop-2-en-1-one
PubChem CID68717158
Molecular FormulaC16H16ClNOS
Molecular Weight305.83 g/mol
Exact Mass305.06
IUPAC Name3-(6-chloro-1-benzothiophen-2-yl)-1-piperidin-1-ylprop-2-en-1-one
SMILESO=C(C=Cc1cc2ccc(Cl)cc2s1)N1CCCCC1
InChIInChI=1S/C16H16ClNOS/c17-13-5-4-12-10-14(20-15(12)11-13)6-7-16(19)18-8-2-1-3-9-18/h4-7,10-11H,1-3,8-9H2
InChIKeyWHPHQKQKNVZXLS-UHFFFAOYSA-N
XLogP4.58
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.83
LogP ≤ 54.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(Z)-1-(azepan-1-yl)-3-(5-bromothiophen-2-yl)prop-2-en-1-one
CID 97305758
3-(2,4-difluorophenyl)-1-piperidin-1-ylprop-2-en-1-one
CID 91413237
(E)-3-(2,4-dichlorophenyl)-1-piperazin-1-ylprop-2-en-1-one
CID 39286283
2-[(E)-3-oxo-3-pyrrolidin-1-ylprop-1-enyl]thieno[2,3-b]pyridine-5-carbonitrile
CID 69475220
3-(5-chloro-2-methoxyphenyl)-1-[4-(2-oxo-2-piperidin-1-ylethyl)piperazin-1-yl]prop-2-en-1-one
CID 55911047
3-(1,3-benzothiazol-2-yl)-1-pyrrolidin-1-ylprop-2-en-1-one
CID 76857549
1-[(E)-3-(5-chlorothiophen-2-yl)prop-2-enoyl]piperidine-3-carboxylic acid
CID 43355906
(E)-3-[10-[(E)-3-oxo-3-piperidin-1-ylprop-1-enyl]anthracen-9-yl]-1-piperidin-1-ylprop-2-en-1-one
CID 54754331
1-[(6-chloro-1-benzothiophen-2-yl)methyl]pyrrolidine
CID 117179741
(E)-1-[4-(6-chloronaphthalen-2-yl)sulfonylpiperazin-1-yl]-3-(4,5,6,7-tetrahydrothieno[3,2-c]pyridin-2-yl)prop-2-en-1-one;hydrochloride
CID 22710726
(Z)-3-(4-fluorophenyl)-1-piperidin-1-ylprop-2-en-1-one
CID 2162232
1-[(E)-3-(7-chloroquinolin-2-yl)prop-2-enoyl]pyrrolidine-3-carboxylic acid
CID 129009461

Frequently Asked Questions

What is the IUPAC name of 3-(6-chloro-1-benzothiophen-2-yl)-1-piperidin-1-ylprop-2-en-1-one?
The IUPAC name of 3-(6-chloro-1-benzothiophen-2-yl)-1-piperidin-1-ylprop-2-en-1-one (CID 68717158) is 3-(6-chloro-1-benzothiophen-2-yl)-1-piperidin-1-ylprop-2-en-1-one.
What is the SMILES notation for 3-(6-chloro-1-benzothiophen-2-yl)-1-piperidin-1-ylprop-2-en-1-one?
The canonical SMILES for 3-(6-chloro-1-benzothiophen-2-yl)-1-piperidin-1-ylprop-2-en-1-one is O=C(C=Cc1cc2ccc(Cl)cc2s1)N1CCCCC1.
What is the InChIKey of 3-(6-chloro-1-benzothiophen-2-yl)-1-piperidin-1-ylprop-2-en-1-one?
The InChIKey is WHPHQKQKNVZXLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16ClNOS/c17-13-5-4-12-10-14(20-15(12)11-13)6-7-16(19)18-8-2-1-3-9-18/h4-7,10-11H,1-3,8-9H2.
What are the key properties of 3-(6-chloro-1-benzothiophen-2-yl)-1-piperidin-1-ylprop-2-en-1-one?
3-(6-chloro-1-benzothiophen-2-yl)-1-piperidin-1-ylprop-2-en-1-one has a molecular weight of 305.83 g/mol, XLogP of 4.58, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6-chloro-1-benzothiophen-2-yl)-1-piperidin-1-ylprop-2-en-1-one is sourced from PubChem (CID 68717158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).