7-methoxy-4-(114C)methyl-3,5-dihydro-2H-1,4-benzothiazepine

C11H15NOS — CID 25144429

IUPAC7-methoxy-4-(114C)methyl-3,5-dihydro-2H-1,4-benzothiazepine
SMILESCOc1ccc2c(c1)CN([14CH3])CCS2
InChIInChI=1S/C11H15NOS/c1-12-5-6-14-11-4-3-10(13-2)7-9(11)8-12/h3-4,7H,5-6,8H2,1-2H3/i1+2
InChIKeyBGVCEGVSQDOGSB-NJFSPNSNSA-N
MW211.31 g/mol
LogP2.23
Rot. Bonds1

About 7-methoxy-4-(114C)methyl-3,5-dihydro-2H-1,4-benzothiazepine

7-methoxy-4-(114C)methyl-3,5-dihydro-2H-1,4-benzothiazepine (PubChem CID 25144429) has the molecular formula C11H15NOS and a molecular weight of 211.31 g/mol. Its IUPAC name is 7-methoxy-4-(114C)methyl-3,5-dihydro-2H-1,4-benzothiazepine.

Molecular Properties

Compound Name7-methoxy-4-(114C)methyl-3,5-dihydro-2H-1,4-benzothiazepine
PubChem CID25144429
Molecular FormulaC11H15NOS
Molecular Weight211.31 g/mol
Exact Mass211.09
IUPAC Name7-methoxy-4-(114C)methyl-3,5-dihydro-2H-1,4-benzothiazepine
SMILESCOc1ccc2c(c1)CN([14CH3])CCS2
InChIInChI=1S/C11H15NOS/c1-12-5-6-14-11-4-3-10(13-2)7-9(11)8-12/h3-4,7H,5-6,8H2,1-2H3/i1+2
InChIKeyBGVCEGVSQDOGSB-NJFSPNSNSA-N
XLogP2.23
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.31
LogP ≤ 52.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-(7-methoxy-3,5-dihydro-2H-1,4-benzothiazepin-4-yl)ethanol
CID 147421486
2-methoxy-1-(7-methoxy-3,5-dihydro-2H-1,4-benzothiazepin-4-yl)ethanone
CID 170236492
methyl 2-(7-methoxy-3,5-dihydro-2H-1,4-benzothiazepin-4-yl)acetate
CID 24763625
7-methoxy-4-[methoxy(phenyl)phosphoryl]-3,5-dihydro-2H-1,4-benzothiazepine
CID 59264472
3,3-dihydroxy-1-(7-methoxy-3,5-dihydro-2H-1,4-benzothiazepin-4-yl)propan-1-one
CID 170236670
[2-(7-methoxy-3,5-dihydro-2H-1,4-benzothiazepin-4-yl)-2-oxoethyl] acetate
CID 24762406
N-(2-aminoethyl)-N-ethyl-7-methoxy-3,5-dihydro-2H-1,4-benzothiazepine-4-carbothioamide
CID 143416809
(4-benzylpiperazin-1-yl)-(7-methoxy-3,5-dihydro-2H-1,4-benzothiazepin-4-yl)methanone
CID 59371206
8-methoxy-3,5-dihydro-2H-1,4-benzothiazepine-4-carboxylic acid
CID 68639724
[2-hydroxy-4-(methylideneamino)phenyl]-(7-methoxy-3,5-dihydro-2H-1,4-benzothiazepin-4-yl)methanone
CID 90143421
tritiomethyl 2-oxo-2-[7-(tritiomethoxy)-3,5-dihydro-2H-1,4-benzothiazepin-4-yl]acetate
CID 25144728
N,N-diethyl-2-(8-methoxy-2,3,5,6-tetrahydro-1,4-benzothiazocin-4-yl)-2-oxoacetamide
CID 143416841

Frequently Asked Questions

What is the IUPAC name of 7-methoxy-4-(114C)methyl-3,5-dihydro-2H-1,4-benzothiazepine?
The IUPAC name of 7-methoxy-4-(114C)methyl-3,5-dihydro-2H-1,4-benzothiazepine (CID 25144429) is 7-methoxy-4-(114C)methyl-3,5-dihydro-2H-1,4-benzothiazepine.
What is the SMILES notation for 7-methoxy-4-(114C)methyl-3,5-dihydro-2H-1,4-benzothiazepine?
The canonical SMILES for 7-methoxy-4-(114C)methyl-3,5-dihydro-2H-1,4-benzothiazepine is COc1ccc2c(c1)CN([14CH3])CCS2.
What is the InChIKey of 7-methoxy-4-(114C)methyl-3,5-dihydro-2H-1,4-benzothiazepine?
The InChIKey is BGVCEGVSQDOGSB-NJFSPNSNSA-N. The full InChI is InChI=1S/C11H15NOS/c1-12-5-6-14-11-4-3-10(13-2)7-9(11)8-12/h3-4,7H,5-6,8H2,1-2H3/i1+2.
What are the key properties of 7-methoxy-4-(114C)methyl-3,5-dihydro-2H-1,4-benzothiazepine?
7-methoxy-4-(114C)methyl-3,5-dihydro-2H-1,4-benzothiazepine has a molecular weight of 211.31 g/mol, XLogP of 2.23, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methoxy-4-(114C)methyl-3,5-dihydro-2H-1,4-benzothiazepine is sourced from PubChem (CID 25144429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).