(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-(3,4-dihydro-2H-1,5-benzothiazepin-5-yl)methanone

C18H16ClNO3S — CID 8891490

IUPAC(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-(3,4-dihydro-2H-1,5-benzothiazepin-5-yl)methanone
SMILESO=C(c1cc(Cl)c2c(c1)OCCO2)N1CCCSc2ccccc21
InChIInChI=1S/C18H16ClNO3S/c19-13-10-12(11-15-17(13)23-8-7-22-15)18(21)20-6-3-9-24-16-5-2-1-4-14(16)20/h1-2,4-5,10-11H,3,6-9H2
InChIKeyRQJPPSSQXTVNDQ-UHFFFAOYSA-N
MW361.85 g/mol
LogP4.25
Rot. Bonds1

About (5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-(3,4-dihydro-2H-1,5-benzothiazepin-5-yl)methanone

(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-(3,4-dihydro-2H-1,5-benzothiazepin-5-yl)methanone (PubChem CID 8891490) has the molecular formula C18H16ClNO3S and a molecular weight of 361.85 g/mol. Its IUPAC name is (5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-(3,4-dihydro-2H-1,5-benzothiazepin-5-yl)methanone.

Molecular Properties

Compound Name(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-(3,4-dihydro-2H-1,5-benzothiazepin-5-yl)methanone
PubChem CID8891490
Molecular FormulaC18H16ClNO3S
Molecular Weight361.85 g/mol
Exact Mass361.05
IUPAC Name(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-(3,4-dihydro-2H-1,5-benzothiazepin-5-yl)methanone
SMILESO=C(c1cc(Cl)c2c(c1)OCCO2)N1CCCSc2ccccc21
InChIInChI=1S/C18H16ClNO3S/c19-13-10-12(11-15-17(13)23-8-7-22-15)18(21)20-6-3-9-24-16-5-2-1-4-14(16)20/h1-2,4-5,10-11H,3,6-9H2
InChIKeyRQJPPSSQXTVNDQ-UHFFFAOYSA-N
XLogP4.25
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.85
LogP ≤ 54.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Launch Full Analysis

Related Compounds

(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-(2,3-dihydro-1,4-benzoxazin-4-yl)methanone
CID 43062745
(3-chloro-4-iodophenyl)-(2,3-dihydro-1,4-benzothiazin-4-yl)methanone
CID 103221344
2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(3,4-dihydro-2H-1,5-benzothiazepin-5-yl)ethanone
CID 8891480
(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-(7-fluoro-3,4-dihydro-2H-quinolin-1-yl)methanone
CID 55969626
(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-(1-methyl-3,4-dihydro-2H-[1,4]diazepino[2,3-b]quinoxalin-5-yl)methanone
CID 27674469
3,4-dihydro-2H-1,5-benzothiazepin-5-yl-(4-methoxyphenyl)methanone
CID 17497583
(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-(3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 35811749
(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-[4-(2-nitrophenyl)piperazin-1-yl]methanone
CID 26287038
1-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepine-8-carbonyl)-N,N-diethyl-3,4-dihydro-2H-quinoline-6-sulfonamide
CID 55435397
3-(3,4-dihydro-2H-1,5-benzothiazepine-5-carbonyl)-N,N-diethylbenzenesulfonamide
CID 17480588
1-(2,3,4,5-tetrahydro-1,6-benzothiazocin-6-yl)ethanone
CID 10353467
1-[4-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepine-8-carbonyl)piperazin-1-yl]ethanone
CID 29202220

Frequently Asked Questions

What is the IUPAC name of (5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-(3,4-dihydro-2H-1,5-benzothiazepin-5-yl)methanone?
The IUPAC name of (5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-(3,4-dihydro-2H-1,5-benzothiazepin-5-yl)methanone (CID 8891490) is (5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-(3,4-dihydro-2H-1,5-benzothiazepin-5-yl)methanone.
What is the SMILES notation for (5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-(3,4-dihydro-2H-1,5-benzothiazepin-5-yl)methanone?
The canonical SMILES for (5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-(3,4-dihydro-2H-1,5-benzothiazepin-5-yl)methanone is O=C(c1cc(Cl)c2c(c1)OCCO2)N1CCCSc2ccccc21.
What is the InChIKey of (5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-(3,4-dihydro-2H-1,5-benzothiazepin-5-yl)methanone?
The InChIKey is RQJPPSSQXTVNDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16ClNO3S/c19-13-10-12(11-15-17(13)23-8-7-22-15)18(21)20-6-3-9-24-16-5-2-1-4-14(16)20/h1-2,4-5,10-11H,3,6-9H2.
What are the key properties of (5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-(3,4-dihydro-2H-1,5-benzothiazepin-5-yl)methanone?
(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-(3,4-dihydro-2H-1,5-benzothiazepin-5-yl)methanone has a molecular weight of 361.85 g/mol, XLogP of 4.25, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-(3,4-dihydro-2H-1,5-benzothiazepin-5-yl)methanone is sourced from PubChem (CID 8891490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).