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

C15H18ClNO2S — CID 71976138

IUPAC(7-chloro-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-(oxan-4-yl)methanone
SMILESO=C(C1CCOCC1)N1CCCSc2ccc(Cl)cc21
InChIInChI=1S/C15H18ClNO2S/c16-12-2-3-14-13(10-12)17(6-1-9-20-14)15(18)11-4-7-19-8-5-11/h2-3,10-11H,1,4-9H2
InChIKeyPLTMYEMGXUDDBV-UHFFFAOYSA-N
MW311.83 g/mol
LogP3.60
Rot. Bonds1

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

(7-chloro-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-(oxan-4-yl)methanone (PubChem CID 71976138) has the molecular formula C15H18ClNO2S and a molecular weight of 311.83 g/mol. Its IUPAC name is (7-chloro-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-(oxan-4-yl)methanone.

Molecular Properties

Compound Name(7-chloro-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-(oxan-4-yl)methanone
PubChem CID71976138
Molecular FormulaC15H18ClNO2S
Molecular Weight311.83 g/mol
Exact Mass311.07
IUPAC Name(7-chloro-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-(oxan-4-yl)methanone
SMILESO=C(C1CCOCC1)N1CCCSc2ccc(Cl)cc21
InChIInChI=1S/C15H18ClNO2S/c16-12-2-3-14-13(10-12)17(6-1-9-20-14)15(18)11-4-7-19-8-5-11/h2-3,10-11H,1,4-9H2
InChIKeyPLTMYEMGXUDDBV-UHFFFAOYSA-N
XLogP3.60
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.83
LogP ≤ 53.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (7-chloro-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-(oxan-4-yl)methanone?
The IUPAC name of (7-chloro-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-(oxan-4-yl)methanone (CID 71976138) is (7-chloro-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-(oxan-4-yl)methanone.
What is the SMILES notation for (7-chloro-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-(oxan-4-yl)methanone?
The canonical SMILES for (7-chloro-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-(oxan-4-yl)methanone is O=C(C1CCOCC1)N1CCCSc2ccc(Cl)cc21.
What is the InChIKey of (7-chloro-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-(oxan-4-yl)methanone?
The InChIKey is PLTMYEMGXUDDBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18ClNO2S/c16-12-2-3-14-13(10-12)17(6-1-9-20-14)15(18)11-4-7-19-8-5-11/h2-3,10-11H,1,4-9H2.
What are the key properties of (7-chloro-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-(oxan-4-yl)methanone?
(7-chloro-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-(oxan-4-yl)methanone has a molecular weight of 311.83 g/mol, XLogP of 3.60, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (7-chloro-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-(oxan-4-yl)methanone is sourced from PubChem (CID 71976138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).