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

C15H18ClNO3S — CID 56782841

IUPAC(7-chloro-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-(1,4-dioxan-2-yl)methanone
SMILESCC1CCN(C(=O)C2COCCO2)c2cc(Cl)ccc2S1
InChIInChI=1S/C15H18ClNO3S/c1-10-4-5-17(15(18)13-9-19-6-7-20-13)12-8-11(16)2-3-14(12)21-10/h2-3,8,10,13H,4-7,9H2,1H3
InChIKeyYSLCSRRWTVCDPM-UHFFFAOYSA-N
MW327.83 g/mol
LogP2.97
Rot. Bonds1

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

(7-chloro-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-(1,4-dioxan-2-yl)methanone (PubChem CID 56782841) has the molecular formula C15H18ClNO3S and a molecular weight of 327.83 g/mol. Its IUPAC name is (7-chloro-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-(1,4-dioxan-2-yl)methanone.

Molecular Properties

Compound Name(7-chloro-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-(1,4-dioxan-2-yl)methanone
PubChem CID56782841
Molecular FormulaC15H18ClNO3S
Molecular Weight327.83 g/mol
Exact Mass327.07
IUPAC Name(7-chloro-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-(1,4-dioxan-2-yl)methanone
SMILESCC1CCN(C(=O)C2COCCO2)c2cc(Cl)ccc2S1
InChIInChI=1S/C15H18ClNO3S/c1-10-4-5-17(15(18)13-9-19-6-7-20-13)12-8-11(16)2-3-14(12)21-10/h2-3,8,10,13H,4-7,9H2,1H3
InChIKeyYSLCSRRWTVCDPM-UHFFFAOYSA-N
XLogP2.97
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.83
LogP ≤ 52.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (7-chloro-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-(1,4-dioxan-2-yl)methanone?
The IUPAC name of (7-chloro-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-(1,4-dioxan-2-yl)methanone (CID 56782841) is (7-chloro-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-(1,4-dioxan-2-yl)methanone.
What is the SMILES notation for (7-chloro-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-(1,4-dioxan-2-yl)methanone?
The canonical SMILES for (7-chloro-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-(1,4-dioxan-2-yl)methanone is CC1CCN(C(=O)C2COCCO2)c2cc(Cl)ccc2S1.
What is the InChIKey of (7-chloro-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-(1,4-dioxan-2-yl)methanone?
The InChIKey is YSLCSRRWTVCDPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18ClNO3S/c1-10-4-5-17(15(18)13-9-19-6-7-20-13)12-8-11(16)2-3-14(12)21-10/h2-3,8,10,13H,4-7,9H2,1H3.
What are the key properties of (7-chloro-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-(1,4-dioxan-2-yl)methanone?
(7-chloro-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-(1,4-dioxan-2-yl)methanone has a molecular weight of 327.83 g/mol, XLogP of 2.97, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (7-chloro-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-(1,4-dioxan-2-yl)methanone is sourced from PubChem (CID 56782841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).