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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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).