7-methoxy-4-[methoxy(phenyl)phosphoryl]-3,5-dihydro-2H-1,4-benzothiazepine

C17H20NO3PS — CID 59264472

IUPAC7-methoxy-4-[methoxy(phenyl)phosphoryl]-3,5-dihydro-2H-1,4-benzothiazepine
SMILESCOc1ccc2c(c1)CN(P(=O)(OC)c1ccccc1)CCS2
InChIInChI=1S/C17H20NO3PS/c1-20-15-8-9-17-14(12-15)13-18(10-11-23-17)22(19,21-2)16-6-4-3-5-7-16/h3-9,12H,10-11,13H2,1-2H3
InChIKeyABUFHFOAYXAOQU-UHFFFAOYSA-N
MW349.39 g/mol
LogP3.77
Rot. Bonds4

About 7-methoxy-4-[methoxy(phenyl)phosphoryl]-3,5-dihydro-2H-1,4-benzothiazepine

7-methoxy-4-[methoxy(phenyl)phosphoryl]-3,5-dihydro-2H-1,4-benzothiazepine (PubChem CID 59264472) has the molecular formula C17H20NO3PS and a molecular weight of 349.39 g/mol. Its IUPAC name is 7-methoxy-4-[methoxy(phenyl)phosphoryl]-3,5-dihydro-2H-1,4-benzothiazepine.

Molecular Properties

Compound Name7-methoxy-4-[methoxy(phenyl)phosphoryl]-3,5-dihydro-2H-1,4-benzothiazepine
PubChem CID59264472
Molecular FormulaC17H20NO3PS
Molecular Weight349.39 g/mol
Exact Mass349.09
IUPAC Name7-methoxy-4-[methoxy(phenyl)phosphoryl]-3,5-dihydro-2H-1,4-benzothiazepine
SMILESCOc1ccc2c(c1)CN(P(=O)(OC)c1ccccc1)CCS2
InChIInChI=1S/C17H20NO3PS/c1-20-15-8-9-17-14(12-15)13-18(10-11-23-17)22(19,21-2)16-6-4-3-5-7-16/h3-9,12H,10-11,13H2,1-2H3
InChIKeyABUFHFOAYXAOQU-UHFFFAOYSA-N
XLogP3.77
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.39
LogP ≤ 53.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

7-methoxy-4-(114C)methyl-3,5-dihydro-2H-1,4-benzothiazepine
CID 25144429
2-(7-methoxy-3,5-dihydro-2H-1,4-benzothiazepin-4-yl)ethanol
CID 147421486
methyl 2-(7-methoxy-3,5-dihydro-2H-1,4-benzothiazepin-4-yl)acetate
CID 24763625
(4-benzylpiperazin-1-yl)-(7-methoxy-3,5-dihydro-2H-1,4-benzothiazepin-4-yl)methanone
CID 59371206
2-methoxy-1-(7-methoxy-3,5-dihydro-2H-1,4-benzothiazepin-4-yl)ethanone
CID 170236492
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
8-methoxy-3,5-dihydro-2H-1,4-benzothiazepine-4-carboxylic acid
CID 68639724
N-(2-aminoethyl)-N-ethyl-7-methoxy-3,5-dihydro-2H-1,4-benzothiazepine-4-carbothioamide
CID 143416809
7-acetyloxy-3,5-dihydro-2H-1,4-benzothiazepine-4-carboxylic acid
CID 89079856
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
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-[methoxy(phenyl)phosphoryl]-3,5-dihydro-2H-1,4-benzothiazepine?
The IUPAC name of 7-methoxy-4-[methoxy(phenyl)phosphoryl]-3,5-dihydro-2H-1,4-benzothiazepine (CID 59264472) is 7-methoxy-4-[methoxy(phenyl)phosphoryl]-3,5-dihydro-2H-1,4-benzothiazepine.
What is the SMILES notation for 7-methoxy-4-[methoxy(phenyl)phosphoryl]-3,5-dihydro-2H-1,4-benzothiazepine?
The canonical SMILES for 7-methoxy-4-[methoxy(phenyl)phosphoryl]-3,5-dihydro-2H-1,4-benzothiazepine is COc1ccc2c(c1)CN(P(=O)(OC)c1ccccc1)CCS2.
What is the InChIKey of 7-methoxy-4-[methoxy(phenyl)phosphoryl]-3,5-dihydro-2H-1,4-benzothiazepine?
The InChIKey is ABUFHFOAYXAOQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20NO3PS/c1-20-15-8-9-17-14(12-15)13-18(10-11-23-17)22(19,21-2)16-6-4-3-5-7-16/h3-9,12H,10-11,13H2,1-2H3.
What are the key properties of 7-methoxy-4-[methoxy(phenyl)phosphoryl]-3,5-dihydro-2H-1,4-benzothiazepine?
7-methoxy-4-[methoxy(phenyl)phosphoryl]-3,5-dihydro-2H-1,4-benzothiazepine has a molecular weight of 349.39 g/mol, XLogP of 3.77, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methoxy-4-[methoxy(phenyl)phosphoryl]-3,5-dihydro-2H-1,4-benzothiazepine is sourced from PubChem (CID 59264472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).