3,4-dihydro-2H-thiochromen-6-yl-(4-methylsulfonyl-1,4-diazepan-1-yl)methanone

C16H22N2O3S2 — CID 110809956

IUPAC3,4-dihydro-2H-thiochromen-6-yl-(4-methylsulfonyl-1,4-diazepan-1-yl)methanone
SMILESCS(=O)(=O)N1CCCN(C(=O)c2ccc3c(c2)CCCS3)CC1
InChIInChI=1S/C16H22N2O3S2/c1-23(20,21)18-8-3-7-17(9-10-18)16(19)14-5-6-15-13(12-14)4-2-11-22-15/h5-6,12H,2-4,7-11H2,1H3
InChIKeyJEKGUBNCKJADEA-UHFFFAOYSA-N
MW354.50 g/mol
LogP1.83
Rot. Bonds2

About 3,4-dihydro-2H-thiochromen-6-yl-(4-methylsulfonyl-1,4-diazepan-1-yl)methanone

3,4-dihydro-2H-thiochromen-6-yl-(4-methylsulfonyl-1,4-diazepan-1-yl)methanone (PubChem CID 110809956) has the molecular formula C16H22N2O3S2 and a molecular weight of 354.50 g/mol. Its IUPAC name is 3,4-dihydro-2H-thiochromen-6-yl-(4-methylsulfonyl-1,4-diazepan-1-yl)methanone.

Molecular Properties

Compound Name3,4-dihydro-2H-thiochromen-6-yl-(4-methylsulfonyl-1,4-diazepan-1-yl)methanone
PubChem CID110809956
Molecular FormulaC16H22N2O3S2
Molecular Weight354.50 g/mol
Exact Mass354.11
IUPAC Name3,4-dihydro-2H-thiochromen-6-yl-(4-methylsulfonyl-1,4-diazepan-1-yl)methanone
SMILESCS(=O)(=O)N1CCCN(C(=O)c2ccc3c(c2)CCCS3)CC1
InChIInChI=1S/C16H22N2O3S2/c1-23(20,21)18-8-3-7-17(9-10-18)16(19)14-5-6-15-13(12-14)4-2-11-22-15/h5-6,12H,2-4,7-11H2,1H3
InChIKeyJEKGUBNCKJADEA-UHFFFAOYSA-N
XLogP1.83
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.50
LogP ≤ 51.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-[4-(3,4-dihydro-2H-thiochromene-6-carbonyl)piperazin-1-yl]ethanone
CID 110766649
ethyl 4-(3,4-dihydro-2H-thiochromene-6-carbonyl)-1,4-diazepane-1-carboxylate
CID 110809068
(4-methylsulfonylpiperazin-1-yl)-(5,6,7,8-tetrahydronaphthalen-2-yl)methanone
CID 51305545
2,3-dihydro-1H-inden-5-yl-(4-methylsulfonylpiperazin-1-yl)methanone
CID 51305538
1-[4-(3,4-dihydro-2H-thiochromene-6-carbonyl)-1,4-diazepan-1-yl]pentan-1-one
CID 110806760
1-methyl-6-(4-methylsulfonyl-1,4-diazepane-1-carbonyl)-3,4-dihydroquinolin-2-one
CID 110809890
(4-aminophenyl)-(4-methylsulfonyl-1,4-diazepan-1-yl)methanone
CID 119702202
5-(4-methylsulfonyl-1,4-diazepane-1-carbonyl)-1,3-dihydroindol-2-one
CID 110809888
2,3-dihydro-1H-inden-5-yl-(4-ethylsulfonyl-1,4-diazepan-1-yl)methanone
CID 110810059
3,4-dihydro-2H-thiochromen-6-yl-[4-(pyrazine-2-carbonyl)piperazin-1-yl]methanone
CID 110814249
N,N-dimethyl-4-(5,6,7,8-tetrahydronaphthalene-2-carbonyl)-1,4-diazepane-1-sulfonamide
CID 110810347
3,4-dihydro-2H-thiochromene-6-carbonyl chloride
CID 54051226

Frequently Asked Questions

What is the IUPAC name of 3,4-dihydro-2H-thiochromen-6-yl-(4-methylsulfonyl-1,4-diazepan-1-yl)methanone?
The IUPAC name of 3,4-dihydro-2H-thiochromen-6-yl-(4-methylsulfonyl-1,4-diazepan-1-yl)methanone (CID 110809956) is 3,4-dihydro-2H-thiochromen-6-yl-(4-methylsulfonyl-1,4-diazepan-1-yl)methanone.
What is the SMILES notation for 3,4-dihydro-2H-thiochromen-6-yl-(4-methylsulfonyl-1,4-diazepan-1-yl)methanone?
The canonical SMILES for 3,4-dihydro-2H-thiochromen-6-yl-(4-methylsulfonyl-1,4-diazepan-1-yl)methanone is CS(=O)(=O)N1CCCN(C(=O)c2ccc3c(c2)CCCS3)CC1.
What is the InChIKey of 3,4-dihydro-2H-thiochromen-6-yl-(4-methylsulfonyl-1,4-diazepan-1-yl)methanone?
The InChIKey is JEKGUBNCKJADEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O3S2/c1-23(20,21)18-8-3-7-17(9-10-18)16(19)14-5-6-15-13(12-14)4-2-11-22-15/h5-6,12H,2-4,7-11H2,1H3.
What are the key properties of 3,4-dihydro-2H-thiochromen-6-yl-(4-methylsulfonyl-1,4-diazepan-1-yl)methanone?
3,4-dihydro-2H-thiochromen-6-yl-(4-methylsulfonyl-1,4-diazepan-1-yl)methanone has a molecular weight of 354.50 g/mol, XLogP of 1.83, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dihydro-2H-thiochromen-6-yl-(4-methylsulfonyl-1,4-diazepan-1-yl)methanone is sourced from PubChem (CID 110809956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).