7-methoxy-4-methyl-3,5-dihydro-2H-1,4-benzothiazepine;hydrochloride

C11H16ClNOS — CID 53311704

IUPAC7-methoxy-4-methyl-3,5-dihydro-2H-1,4-benzothiazepine;hydrochloride
SMILESCOc1ccc2c(c1)CN(C)CCS2.Cl
InChIInChI=1S/C11H15NOS.ClH/c1-12-5-6-14-11-4-3-10(13-2)7-9(11)8-12;/h3-4,7H,5-6,8H2,1-2H3;1H
InChIKeyPKLKSAHANRLKJK-UHFFFAOYSA-N
MW245.78 g/mol
LogP2.65
Rot. Bonds1

About 7-methoxy-4-methyl-3,5-dihydro-2H-1,4-benzothiazepine;hydrochloride

7-methoxy-4-methyl-3,5-dihydro-2H-1,4-benzothiazepine;hydrochloride (PubChem CID 53311704) has the molecular formula C11H16ClNOS and a molecular weight of 245.78 g/mol. Its IUPAC name is 7-methoxy-4-methyl-3,5-dihydro-2H-1,4-benzothiazepine;hydrochloride.

Molecular Properties

Compound Name7-methoxy-4-methyl-3,5-dihydro-2H-1,4-benzothiazepine;hydrochloride
PubChem CID53311704
Molecular FormulaC11H16ClNOS
Molecular Weight245.78 g/mol
Exact Mass245.06
IUPAC Name7-methoxy-4-methyl-3,5-dihydro-2H-1,4-benzothiazepine;hydrochloride
SMILESCOc1ccc2c(c1)CN(C)CCS2.Cl
InChIInChI=1S/C11H15NOS.ClH/c1-12-5-6-14-11-4-3-10(13-2)7-9(11)8-12;/h3-4,7H,5-6,8H2,1-2H3;1H
InChIKeyPKLKSAHANRLKJK-UHFFFAOYSA-N
XLogP2.65
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.78
LogP ≤ 52.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

Jtv-519
CID 9868902
Aladorian
CID 11161474
7-Methoxy-4-methyl-2,3,4,5-tetrahydro-1,4-benzothiazepine
CID 24763624
Benzenemethanamine, N,N-dimethyl-2-((3-methoxyphenyl)thio)-, hydrochloride
CID 3080282
7-Methoxy-2,3,4,5-tetrahydro-1,4-benzothiazepine
CID 11805628
Benzenemethanamine, 2-((4-methoxyphenyl)thio)-N-methyl-, hydrochloride
CID 3080290
4-(3-Methoxybenzyl)thiomorpholine
CID 763908
1-(7-Methoxy-2,3-dihydro-1,4-benzothiazepin-4(5H)-yl)prop-2-en-1-one
CID 11391024
2-iodo-1-(7-methoxy-3,5-dihydro-2H-1,4-benzothiazepin-4-yl)ethanone
CID 11405814
7-methoxy-4-[methoxy(phenyl)phosphoryl]-3,5-dihydro-2H-1,4-benzothiazepine
CID 16117016
7-methoxy-4-[methoxy(phenyl)phosphoryl]-3,5-dihydro-2H-1,4-benzothiazepine
CID 16117017
4-[2-(4-benzylpiperidin-1-yl)ethylsulfonyl]-7-methoxy-3,5-dihydro-2H-1,4-benzothiazepine
CID 16117949

Frequently Asked Questions

What is the IUPAC name of 7-methoxy-4-methyl-3,5-dihydro-2H-1,4-benzothiazepine;hydrochloride?
The IUPAC name of 7-methoxy-4-methyl-3,5-dihydro-2H-1,4-benzothiazepine;hydrochloride (CID 53311704) is 7-methoxy-4-methyl-3,5-dihydro-2H-1,4-benzothiazepine;hydrochloride.
What is the SMILES notation for 7-methoxy-4-methyl-3,5-dihydro-2H-1,4-benzothiazepine;hydrochloride?
The canonical SMILES for 7-methoxy-4-methyl-3,5-dihydro-2H-1,4-benzothiazepine;hydrochloride is COc1ccc2c(c1)CN(C)CCS2.Cl.
What is the InChIKey of 7-methoxy-4-methyl-3,5-dihydro-2H-1,4-benzothiazepine;hydrochloride?
The InChIKey is PKLKSAHANRLKJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15NOS.ClH/c1-12-5-6-14-11-4-3-10(13-2)7-9(11)8-12;/h3-4,7H,5-6,8H2,1-2H3;1H.
What are the key properties of 7-methoxy-4-methyl-3,5-dihydro-2H-1,4-benzothiazepine;hydrochloride?
7-methoxy-4-methyl-3,5-dihydro-2H-1,4-benzothiazepine;hydrochloride has a molecular weight of 245.78 g/mol, XLogP of 2.65, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methoxy-4-methyl-3,5-dihydro-2H-1,4-benzothiazepine;hydrochloride is sourced from PubChem (CID 53311704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).