3-[2-(azepan-1-yl)ethylsulfanyl]chromen-2-one

C17H21NO2S — CID 134066933

IUPAC3-[2-(azepan-1-yl)ethylsulfanyl]chromen-2-one
SMILESO=c1oc2ccccc2cc1SCCN1CCCCCC1
InChIInChI=1S/C17H21NO2S/c19-17-16(13-14-7-3-4-8-15(14)20-17)21-12-11-18-9-5-1-2-6-10-18/h3-4,7-8,13H,1-2,5-6,9-12H2
InChIKeyCPPDCJFLHPAMKH-UHFFFAOYSA-N
MW303.43 g/mol
LogP3.76
Rot. Bonds4

About 3-[2-(azepan-1-yl)ethylsulfanyl]chromen-2-one

3-[2-(azepan-1-yl)ethylsulfanyl]chromen-2-one (PubChem CID 134066933) has the molecular formula C17H21NO2S and a molecular weight of 303.43 g/mol. Its IUPAC name is 3-[2-(azepan-1-yl)ethylsulfanyl]chromen-2-one.

Molecular Properties

Compound Name3-[2-(azepan-1-yl)ethylsulfanyl]chromen-2-one
PubChem CID134066933
Molecular FormulaC17H21NO2S
Molecular Weight303.43 g/mol
Exact Mass303.13
IUPAC Name3-[2-(azepan-1-yl)ethylsulfanyl]chromen-2-one
SMILESO=c1oc2ccccc2cc1SCCN1CCCCCC1
InChIInChI=1S/C17H21NO2S/c19-17-16(13-14-7-3-4-8-15(14)20-17)21-12-11-18-9-5-1-2-6-10-18/h3-4,7-8,13H,1-2,5-6,9-12H2
InChIKeyCPPDCJFLHPAMKH-UHFFFAOYSA-N
XLogP3.76
TPSA33.45 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.43
LogP ≤ 53.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(2-aminoethylsulfanyl)chromen-2-one
CID 134066932
3-(3-piperidin-1-ylpropanoyl)chromen-2-one
CID 25156895
N-(1-benzofuran-2-ylmethyl)-3-piperidin-1-ylpropan-1-amine
CID 28657641
3-(azepane-1-carbonyl)chromen-2-one
CID 716526
1-(2-phenylsulfanylethyl)piperidine;hydrochloride
CID 21317512
3-pyrrolidin-1-ylsulfonylchromen-2-one
CID 22424872
2-(2-piperidin-1-ylethylsulfanyl)pyrido[1,2-a][1,3,5]triazin-4-one
CID 7256655
3-methyl-4-(2-piperidin-1-ylethylsulfanyl)aniline
CID 43303226
3-(1-methyltetrazol-5-yl)sulfanylchromen-2-one
CID 134065334
1-[1-benzofuran-2-yl(phenyl)methyl]pyrrolidine
CID 71560868
3-[4-[2-(azepan-1-yl)-2-oxoethyl]piperazine-1-carbonyl]chromen-2-one
CID 35610527
2-oxo-N-(2-phenyl-2-pyrrolidin-1-ylethyl)chromene-3-carboxamide
CID 24624978

Frequently Asked Questions

What is the IUPAC name of 3-[2-(azepan-1-yl)ethylsulfanyl]chromen-2-one?
The IUPAC name of 3-[2-(azepan-1-yl)ethylsulfanyl]chromen-2-one (CID 134066933) is 3-[2-(azepan-1-yl)ethylsulfanyl]chromen-2-one.
What is the SMILES notation for 3-[2-(azepan-1-yl)ethylsulfanyl]chromen-2-one?
The canonical SMILES for 3-[2-(azepan-1-yl)ethylsulfanyl]chromen-2-one is O=c1oc2ccccc2cc1SCCN1CCCCCC1.
What is the InChIKey of 3-[2-(azepan-1-yl)ethylsulfanyl]chromen-2-one?
The InChIKey is CPPDCJFLHPAMKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21NO2S/c19-17-16(13-14-7-3-4-8-15(14)20-17)21-12-11-18-9-5-1-2-6-10-18/h3-4,7-8,13H,1-2,5-6,9-12H2.
What are the key properties of 3-[2-(azepan-1-yl)ethylsulfanyl]chromen-2-one?
3-[2-(azepan-1-yl)ethylsulfanyl]chromen-2-one has a molecular weight of 303.43 g/mol, XLogP of 3.76, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(azepan-1-yl)ethylsulfanyl]chromen-2-one is sourced from PubChem (CID 134066933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).