azepan-1-yl-[2-chloro-5-(thian-4-yl)thiophen-3-yl]methanone

C16H22ClNOS2 — CID 59542529

IUPACazepan-1-yl-[2-chloro-5-(thian-4-yl)thiophen-3-yl]methanone
SMILESO=C(c1cc(C2CCSCC2)sc1Cl)N1CCCCCC1
InChIInChI=1S/C16H22ClNOS2/c17-15-13(16(19)18-7-3-1-2-4-8-18)11-14(21-15)12-5-9-20-10-6-12/h11-12H,1-10H2
InChIKeyGWZADSLKEQEYLW-UHFFFAOYSA-N
MW343.95 g/mol
LogP5.03
Rot. Bonds2

About azepan-1-yl-[2-chloro-5-(thian-4-yl)thiophen-3-yl]methanone

azepan-1-yl-[2-chloro-5-(thian-4-yl)thiophen-3-yl]methanone (PubChem CID 59542529) has the molecular formula C16H22ClNOS2 and a molecular weight of 343.95 g/mol. Its IUPAC name is azepan-1-yl-[2-chloro-5-(thian-4-yl)thiophen-3-yl]methanone.

Molecular Properties

Compound Nameazepan-1-yl-[2-chloro-5-(thian-4-yl)thiophen-3-yl]methanone
PubChem CID59542529
Molecular FormulaC16H22ClNOS2
Molecular Weight343.95 g/mol
Exact Mass343.08
IUPAC Nameazepan-1-yl-[2-chloro-5-(thian-4-yl)thiophen-3-yl]methanone
SMILESO=C(c1cc(C2CCSCC2)sc1Cl)N1CCCCCC1
InChIInChI=1S/C16H22ClNOS2/c17-15-13(16(19)18-7-3-1-2-4-8-18)11-14(21-15)12-5-9-20-10-6-12/h11-12H,1-10H2
InChIKeyGWZADSLKEQEYLW-UHFFFAOYSA-N
XLogP5.03
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500343.95
LogP ≤ 55.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl-[2-chloro-5-(oxan-4-yl)thiophen-3-yl]methanone
CID 59542566
[4-(1-chloroethyl)piperidin-1-yl]-(2,5-dichlorothiophen-3-yl)methanone
CID 107966408
(2-chlorophenyl)-thiomorpholin-4-ylmethanone
CID 2804981
(2,5-dichlorothiophen-3-yl)-piperazin-1-ylmethanone
CID 103629624
azepan-1-yl(thian-4-yl)methanone
CID 110856329
[4-(1-bromoethyl)piperidin-1-yl]-(2,5-dichlorothiophen-3-yl)methanone
CID 107966411
[(3R)-3-aminopyrrolidin-1-yl]-(2,5-dichlorothiophen-3-yl)methanone
CID 103805040
(5-chloro-2,4-dihydroxyphenyl)-piperidin-1-ylmethanone
CID 151443573
azepan-1-yl-(5-chloro-2-fluorophenyl)methanone
CID 60675642
1-(2,5-dimethylthiophene-3-carbonyl)piperidine-3-carboxylic acid
CID 43355862
(3-aminopyrrolidin-1-yl)-(2,5-dichlorothiophen-3-yl)methanone;hydrochloride
CID 119482772
(2,5-dichlorothiophen-3-yl)-(4-hydroxyiminopiperidin-1-yl)methanone
CID 107962407

Frequently Asked Questions

What is the IUPAC name of azepan-1-yl-[2-chloro-5-(thian-4-yl)thiophen-3-yl]methanone?
The IUPAC name of azepan-1-yl-[2-chloro-5-(thian-4-yl)thiophen-3-yl]methanone (CID 59542529) is azepan-1-yl-[2-chloro-5-(thian-4-yl)thiophen-3-yl]methanone.
What is the SMILES notation for azepan-1-yl-[2-chloro-5-(thian-4-yl)thiophen-3-yl]methanone?
The canonical SMILES for azepan-1-yl-[2-chloro-5-(thian-4-yl)thiophen-3-yl]methanone is O=C(c1cc(C2CCSCC2)sc1Cl)N1CCCCCC1.
What is the InChIKey of azepan-1-yl-[2-chloro-5-(thian-4-yl)thiophen-3-yl]methanone?
The InChIKey is GWZADSLKEQEYLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22ClNOS2/c17-15-13(16(19)18-7-3-1-2-4-8-18)11-14(21-15)12-5-9-20-10-6-12/h11-12H,1-10H2.
What are the key properties of azepan-1-yl-[2-chloro-5-(thian-4-yl)thiophen-3-yl]methanone?
azepan-1-yl-[2-chloro-5-(thian-4-yl)thiophen-3-yl]methanone has a molecular weight of 343.95 g/mol, XLogP of 5.03, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for azepan-1-yl-[2-chloro-5-(thian-4-yl)thiophen-3-yl]methanone is sourced from PubChem (CID 59542529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).