3-diethoxyphosphoryl-2-(furan-2-yl)-2,5-dihydro-1,5-benzothiazepine

C17H20NO4PS — CID 10618824

IUPAC3-diethoxyphosphoryl-2-(furan-2-yl)-2,5-dihydro-1,5-benzothiazepine
SMILESCCOP(=O)(OCC)C1=CNc2ccccc2SC1c1ccco1
InChIInChI=1S/C17H20NO4PS/c1-3-21-23(19,22-4-2)15-12-18-13-8-5-6-10-16(13)24-17(15)14-9-7-11-20-14/h5-12,17-18H,3-4H2,1-2H3
InChIKeyRJSVGNZLYVNHSN-UHFFFAOYSA-N
MW365.39 g/mol
LogP5.65
Rot. Bonds6

About 3-diethoxyphosphoryl-2-(furan-2-yl)-2,5-dihydro-1,5-benzothiazepine

3-diethoxyphosphoryl-2-(furan-2-yl)-2,5-dihydro-1,5-benzothiazepine (PubChem CID 10618824) has the molecular formula C17H20NO4PS and a molecular weight of 365.39 g/mol. Its IUPAC name is 3-diethoxyphosphoryl-2-(furan-2-yl)-2,5-dihydro-1,5-benzothiazepine.

Molecular Properties

Compound Name3-diethoxyphosphoryl-2-(furan-2-yl)-2,5-dihydro-1,5-benzothiazepine
PubChem CID10618824
Molecular FormulaC17H20NO4PS
Molecular Weight365.39 g/mol
Exact Mass365.09
IUPAC Name3-diethoxyphosphoryl-2-(furan-2-yl)-2,5-dihydro-1,5-benzothiazepine
SMILESCCOP(=O)(OCC)C1=CNc2ccccc2SC1c1ccco1
InChIInChI=1S/C17H20NO4PS/c1-3-21-23(19,22-4-2)15-12-18-13-8-5-6-10-16(13)24-17(15)14-9-7-11-20-14/h5-12,17-18H,3-4H2,1-2H3
InChIKeyRJSVGNZLYVNHSN-UHFFFAOYSA-N
XLogP5.65
TPSA60.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500365.39
LogP ≤ 55.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[(1R,5R)-2-diethoxyphosphoryl-5-(furan-2-yl)cyclopent-2-en-1-yl]-phenylmethanone
CID 102163838
11-(furan-2-yl)-5,11-dihydroindeno[2,1-c][1,5]benzothiazepin-12-one
CID 3129754
4-diethoxyphosphoryl-5-(furan-2-yl)-1,3-oxazolidine-2-thione
CID 72820389
3-(furan-2-yl)-1H-benzo[f][1,4]benzothiazin-2-one
CID 86171740
(5S,6S)-5-diethoxyphosphoryl-6-(furan-2-yl)oxan-2-one
CID 10380171
2-[diethoxyphosphoryl(ethoxy)methyl]furan
CID 71381055
N-(furan-2-yl)-4H-1,4-benzothiazine-2-carboxamide
CID 18427448
(1S)-2-diethoxyphosphoryl-1-(furan-2-yl)ethanol
CID 11299626
1-diethoxyphosphoryl-4-phenylbenzene
CID 12670613
(E)-3-diethoxyphosphoryl-3-(furan-2-yl)prop-2-enoic acid
CID 156598408
3-diethoxyphosphoryl-2-(furan-2-yl)-6-methyl-1H-pyridin-4-one
CID 102093330
[ethoxy-[ethoxy(phenyl)phosphoryl]oxyphosphoryl]benzene
CID 23415634

Frequently Asked Questions

What is the IUPAC name of 3-diethoxyphosphoryl-2-(furan-2-yl)-2,5-dihydro-1,5-benzothiazepine?
The IUPAC name of 3-diethoxyphosphoryl-2-(furan-2-yl)-2,5-dihydro-1,5-benzothiazepine (CID 10618824) is 3-diethoxyphosphoryl-2-(furan-2-yl)-2,5-dihydro-1,5-benzothiazepine.
What is the SMILES notation for 3-diethoxyphosphoryl-2-(furan-2-yl)-2,5-dihydro-1,5-benzothiazepine?
The canonical SMILES for 3-diethoxyphosphoryl-2-(furan-2-yl)-2,5-dihydro-1,5-benzothiazepine is CCOP(=O)(OCC)C1=CNc2ccccc2SC1c1ccco1.
What is the InChIKey of 3-diethoxyphosphoryl-2-(furan-2-yl)-2,5-dihydro-1,5-benzothiazepine?
The InChIKey is RJSVGNZLYVNHSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20NO4PS/c1-3-21-23(19,22-4-2)15-12-18-13-8-5-6-10-16(13)24-17(15)14-9-7-11-20-14/h5-12,17-18H,3-4H2,1-2H3.
What are the key properties of 3-diethoxyphosphoryl-2-(furan-2-yl)-2,5-dihydro-1,5-benzothiazepine?
3-diethoxyphosphoryl-2-(furan-2-yl)-2,5-dihydro-1,5-benzothiazepine has a molecular weight of 365.39 g/mol, XLogP of 5.65, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-diethoxyphosphoryl-2-(furan-2-yl)-2,5-dihydro-1,5-benzothiazepine is sourced from PubChem (CID 10618824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).