2-(7-methoxy-3,5-dihydro-2H-1,4-benzothiazepin-4-yl)ethanol

C12H17NO2S — CID 147421486

IUPAC2-(7-methoxy-3,5-dihydro-2H-1,4-benzothiazepin-4-yl)ethanol
SMILESCOc1ccc2c(c1)CN(CCO)CCS2
InChIInChI=1S/C12H17NO2S/c1-15-11-2-3-12-10(8-11)9-13(4-6-14)5-7-16-12/h2-3,8,14H,4-7,9H2,1H3
InChIKeyDSOGIDUVCIUJEL-UHFFFAOYSA-N
MW239.34 g/mol
LogP1.60
Rot. Bonds3

About 2-(7-methoxy-3,5-dihydro-2H-1,4-benzothiazepin-4-yl)ethanol

2-(7-methoxy-3,5-dihydro-2H-1,4-benzothiazepin-4-yl)ethanol (PubChem CID 147421486) has the molecular formula C12H17NO2S and a molecular weight of 239.34 g/mol. Its IUPAC name is 2-(7-methoxy-3,5-dihydro-2H-1,4-benzothiazepin-4-yl)ethanol.

Molecular Properties

Compound Name2-(7-methoxy-3,5-dihydro-2H-1,4-benzothiazepin-4-yl)ethanol
PubChem CID147421486
Molecular FormulaC12H17NO2S
Molecular Weight239.34 g/mol
Exact Mass239.10
IUPAC Name2-(7-methoxy-3,5-dihydro-2H-1,4-benzothiazepin-4-yl)ethanol
SMILESCOc1ccc2c(c1)CN(CCO)CCS2
InChIInChI=1S/C12H17NO2S/c1-15-11-2-3-12-10(8-11)9-13(4-6-14)5-7-16-12/h2-3,8,14H,4-7,9H2,1H3
InChIKeyDSOGIDUVCIUJEL-UHFFFAOYSA-N
XLogP1.60
TPSA32.70 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.34
LogP ≤ 51.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 2-(7-methoxy-3,5-dihydro-2H-1,4-benzothiazepin-4-yl)acetate
CID 24763625
7-methoxy-4-(114C)methyl-3,5-dihydro-2H-1,4-benzothiazepine
CID 25144429
2-methoxy-1-(7-methoxy-3,5-dihydro-2H-1,4-benzothiazepin-4-yl)ethanone
CID 170236492
[2-(7-methoxy-3,5-dihydro-2H-1,4-benzothiazepin-4-yl)-2-oxoethyl] acetate
CID 24762406
3,3-dihydroxy-1-(7-methoxy-3,5-dihydro-2H-1,4-benzothiazepin-4-yl)propan-1-one
CID 170236670
(4-benzylpiperazin-1-yl)-(7-methoxy-3,5-dihydro-2H-1,4-benzothiazepin-4-yl)methanone
CID 59371206
7-methoxy-4-[methoxy(phenyl)phosphoryl]-3,5-dihydro-2H-1,4-benzothiazepine
CID 59264472
N-(2-aminoethyl)-N-ethyl-7-methoxy-3,5-dihydro-2H-1,4-benzothiazepine-4-carbothioamide
CID 143416809
4-[[3-(2,5-dihydro-1H-tetrazol-5-yl)phenyl]methyl]-7-methoxy-3,5-dihydro-2H-1,4-benzothiazepine
CID 123454909
[2-hydroxy-4-(methylideneamino)phenyl]-(7-methoxy-3,5-dihydro-2H-1,4-benzothiazepin-4-yl)methanone
CID 90143421
3-[4-[(4-aminocyclohexyl)methyl]piperidin-1-yl]-1-(7-methoxy-3,5-dihydro-2H-1,4-benzothiazepin-4-yl)propan-1-one
CID 170404166
3-(4-benzyl-3,6-dihydro-2H-pyridin-1-yl)-1-(7-methoxy-3,5-dihydro-2H-1,4-benzothiazepin-4-yl)propan-1-one
CID 163494339

Frequently Asked Questions

What is the IUPAC name of 2-(7-methoxy-3,5-dihydro-2H-1,4-benzothiazepin-4-yl)ethanol?
The IUPAC name of 2-(7-methoxy-3,5-dihydro-2H-1,4-benzothiazepin-4-yl)ethanol (CID 147421486) is 2-(7-methoxy-3,5-dihydro-2H-1,4-benzothiazepin-4-yl)ethanol.
What is the SMILES notation for 2-(7-methoxy-3,5-dihydro-2H-1,4-benzothiazepin-4-yl)ethanol?
The canonical SMILES for 2-(7-methoxy-3,5-dihydro-2H-1,4-benzothiazepin-4-yl)ethanol is COc1ccc2c(c1)CN(CCO)CCS2.
What is the InChIKey of 2-(7-methoxy-3,5-dihydro-2H-1,4-benzothiazepin-4-yl)ethanol?
The InChIKey is DSOGIDUVCIUJEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO2S/c1-15-11-2-3-12-10(8-11)9-13(4-6-14)5-7-16-12/h2-3,8,14H,4-7,9H2,1H3.
What are the key properties of 2-(7-methoxy-3,5-dihydro-2H-1,4-benzothiazepin-4-yl)ethanol?
2-(7-methoxy-3,5-dihydro-2H-1,4-benzothiazepin-4-yl)ethanol has a molecular weight of 239.34 g/mol, XLogP of 1.60, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(7-methoxy-3,5-dihydro-2H-1,4-benzothiazepin-4-yl)ethanol is sourced from PubChem (CID 147421486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).