2-[(5-chlorothiophen-2-yl)methylsulfonyl]-1-(3,4-dihydro-2H-quinolin-1-yl)ethanone

C16H16ClNO3S2 — CID 51175293

IUPAC2-[(5-chlorothiophen-2-yl)methylsulfonyl]-1-(3,4-dihydro-2H-quinolin-1-yl)ethanone
SMILESO=C(CS(=O)(=O)Cc1ccc(Cl)s1)N1CCCc2ccccc21
InChIInChI=1S/C16H16ClNO3S2/c17-15-8-7-13(22-15)10-23(20,21)11-16(19)18-9-3-5-12-4-1-2-6-14(12)18/h1-2,4,6-8H,3,5,9-11H2
InChIKeyJSIUKZQEJMGTTN-UHFFFAOYSA-N
MW369.90 g/mol
LogP3.30
Rot. Bonds4

About 2-[(5-chlorothiophen-2-yl)methylsulfonyl]-1-(3,4-dihydro-2H-quinolin-1-yl)ethanone

2-[(5-chlorothiophen-2-yl)methylsulfonyl]-1-(3,4-dihydro-2H-quinolin-1-yl)ethanone (PubChem CID 51175293) has the molecular formula C16H16ClNO3S2 and a molecular weight of 369.90 g/mol. Its IUPAC name is 2-[(5-chlorothiophen-2-yl)methylsulfonyl]-1-(3,4-dihydro-2H-quinolin-1-yl)ethanone.

Molecular Properties

Compound Name2-[(5-chlorothiophen-2-yl)methylsulfonyl]-1-(3,4-dihydro-2H-quinolin-1-yl)ethanone
PubChem CID51175293
Molecular FormulaC16H16ClNO3S2
Molecular Weight369.90 g/mol
Exact Mass369.03
IUPAC Name2-[(5-chlorothiophen-2-yl)methylsulfonyl]-1-(3,4-dihydro-2H-quinolin-1-yl)ethanone
SMILESO=C(CS(=O)(=O)Cc1ccc(Cl)s1)N1CCCc2ccccc21
InChIInChI=1S/C16H16ClNO3S2/c17-15-8-7-13(22-15)10-23(20,21)11-16(19)18-9-3-5-12-4-1-2-6-14(12)18/h1-2,4,6-8H,3,5,9-11H2
InChIKeyJSIUKZQEJMGTTN-UHFFFAOYSA-N
XLogP3.30
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.90
LogP ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]-1-(3,4-dihydro-2H-quinolin-1-yl)ethanone
CID 30962950
2-[[5-(4-chlorophenyl)-1,2,4-oxadiazol-3-yl]methylsulfonyl]-1-(3,4-dihydro-2H-quinolin-1-yl)ethanone
CID 55704982
2-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfonyl-N-(4-fluorophenyl)acetamide
CID 39076337
2-(2,3-dihydroindol-1-yl)-2-oxoethanesulfonyl chloride
CID 99980595
1,9-bis(3,4-dihydro-2H-quinolin-1-yl)nonane-1,9-dione
CID 5158868
1-(3,4-dihydro-2H-quinolin-1-yl)-2-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethoxy]ethanone
CID 2361983
2-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfonyl-N-(3-methyl-1,3-benzothiazol-2-ylidene)acetamide
CID 3428166
(2R)-N-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-2-propan-2-ylsulfonylpropanamide
CID 94670013
3-chloro-N-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]benzenesulfonamide
CID 110370874
3-(2,6-dichlorophenyl)-1-(3,4-dihydro-2H-quinolin-1-yl)propan-1-one
CID 100601838
1-(3,4-dihydro-2H-quinolin-1-yl)-3-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)propan-1-one
CID 110342860
N-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-1-(4-fluorophenyl)methanesulfonamide
CID 110370861

Frequently Asked Questions

What is the IUPAC name of 2-[(5-chlorothiophen-2-yl)methylsulfonyl]-1-(3,4-dihydro-2H-quinolin-1-yl)ethanone?
The IUPAC name of 2-[(5-chlorothiophen-2-yl)methylsulfonyl]-1-(3,4-dihydro-2H-quinolin-1-yl)ethanone (CID 51175293) is 2-[(5-chlorothiophen-2-yl)methylsulfonyl]-1-(3,4-dihydro-2H-quinolin-1-yl)ethanone.
What is the SMILES notation for 2-[(5-chlorothiophen-2-yl)methylsulfonyl]-1-(3,4-dihydro-2H-quinolin-1-yl)ethanone?
The canonical SMILES for 2-[(5-chlorothiophen-2-yl)methylsulfonyl]-1-(3,4-dihydro-2H-quinolin-1-yl)ethanone is O=C(CS(=O)(=O)Cc1ccc(Cl)s1)N1CCCc2ccccc21.
What is the InChIKey of 2-[(5-chlorothiophen-2-yl)methylsulfonyl]-1-(3,4-dihydro-2H-quinolin-1-yl)ethanone?
The InChIKey is JSIUKZQEJMGTTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16ClNO3S2/c17-15-8-7-13(22-15)10-23(20,21)11-16(19)18-9-3-5-12-4-1-2-6-14(12)18/h1-2,4,6-8H,3,5,9-11H2.
What are the key properties of 2-[(5-chlorothiophen-2-yl)methylsulfonyl]-1-(3,4-dihydro-2H-quinolin-1-yl)ethanone?
2-[(5-chlorothiophen-2-yl)methylsulfonyl]-1-(3,4-dihydro-2H-quinolin-1-yl)ethanone has a molecular weight of 369.90 g/mol, XLogP of 3.30, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-chlorothiophen-2-yl)methylsulfonyl]-1-(3,4-dihydro-2H-quinolin-1-yl)ethanone is sourced from PubChem (CID 51175293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).