[4-[(6Z)-6-dimethoxyphosphorylimino-1-methyl-2-thiophen-2-yl-2,5-dihydropyridin-4-yl]phenyl]methanol

C19H23N2O4PS — CID 23777717

IUPAC[4-[(6Z)-6-dimethoxyphosphorylimino-1-methyl-2-thiophen-2-yl-2,5-dihydropyridin-4-yl]phenyl]methanol
SMILESCOP(=O)(/N=C1/CC(c2ccc(CO)cc2)=CC(c2cccs2)N1C)OC
InChIInChI=1S/C19H23N2O4PS/c1-21-17(18-5-4-10-27-18)11-16(15-8-6-14(13-22)7-9-15)12-19(21)20-26(23,24-2)25-3/h4-11,17,22H,12-13H2,1-3H3/b20-19-
InChIKeyWESHEFBBHBCMAQ-VXPUYCOJSA-N
MW406.44 g/mol
LogP4.50
Rot. Bonds6

About [4-[(6Z)-6-dimethoxyphosphorylimino-1-methyl-2-thiophen-2-yl-2,5-dihydropyridin-4-yl]phenyl]methanol

[4-[(6Z)-6-dimethoxyphosphorylimino-1-methyl-2-thiophen-2-yl-2,5-dihydropyridin-4-yl]phenyl]methanol (PubChem CID 23777717) has the molecular formula C19H23N2O4PS and a molecular weight of 406.44 g/mol. Its IUPAC name is [4-[(6Z)-6-dimethoxyphosphorylimino-1-methyl-2-thiophen-2-yl-2,5-dihydropyridin-4-yl]phenyl]methanol.

Molecular Properties

Compound Name[4-[(6Z)-6-dimethoxyphosphorylimino-1-methyl-2-thiophen-2-yl-2,5-dihydropyridin-4-yl]phenyl]methanol
PubChem CID23777717
Molecular FormulaC19H23N2O4PS
Molecular Weight406.44 g/mol
Exact Mass406.11
IUPAC Name[4-[(6Z)-6-dimethoxyphosphorylimino-1-methyl-2-thiophen-2-yl-2,5-dihydropyridin-4-yl]phenyl]methanol
SMILESCOP(=O)(/N=C1/CC(c2ccc(CO)cc2)=CC(c2cccs2)N1C)OC
InChIInChI=1S/C19H23N2O4PS/c1-21-17(18-5-4-10-27-18)11-16(15-8-6-14(13-22)7-9-15)12-19(21)20-26(23,24-2)25-3/h4-11,17,22H,12-13H2,1-3H3/b20-19-
InChIKeyWESHEFBBHBCMAQ-VXPUYCOJSA-N
XLogP4.50
TPSA71.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.44
LogP ≤ 54.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-[(6Z)-6-dimethoxyphosphorylimino-1-methyl-2-thiophen-2-yl-2,5-dihydropyridin-4-yl]phenyl]methanol?
The IUPAC name of [4-[(6Z)-6-dimethoxyphosphorylimino-1-methyl-2-thiophen-2-yl-2,5-dihydropyridin-4-yl]phenyl]methanol (CID 23777717) is [4-[(6Z)-6-dimethoxyphosphorylimino-1-methyl-2-thiophen-2-yl-2,5-dihydropyridin-4-yl]phenyl]methanol.
What is the SMILES notation for [4-[(6Z)-6-dimethoxyphosphorylimino-1-methyl-2-thiophen-2-yl-2,5-dihydropyridin-4-yl]phenyl]methanol?
The canonical SMILES for [4-[(6Z)-6-dimethoxyphosphorylimino-1-methyl-2-thiophen-2-yl-2,5-dihydropyridin-4-yl]phenyl]methanol is COP(=O)(/N=C1/CC(c2ccc(CO)cc2)=CC(c2cccs2)N1C)OC.
What is the InChIKey of [4-[(6Z)-6-dimethoxyphosphorylimino-1-methyl-2-thiophen-2-yl-2,5-dihydropyridin-4-yl]phenyl]methanol?
The InChIKey is WESHEFBBHBCMAQ-VXPUYCOJSA-N. The full InChI is InChI=1S/C19H23N2O4PS/c1-21-17(18-5-4-10-27-18)11-16(15-8-6-14(13-22)7-9-15)12-19(21)20-26(23,24-2)25-3/h4-11,17,22H,12-13H2,1-3H3/b20-19-.
What are the key properties of [4-[(6Z)-6-dimethoxyphosphorylimino-1-methyl-2-thiophen-2-yl-2,5-dihydropyridin-4-yl]phenyl]methanol?
[4-[(6Z)-6-dimethoxyphosphorylimino-1-methyl-2-thiophen-2-yl-2,5-dihydropyridin-4-yl]phenyl]methanol has a molecular weight of 406.44 g/mol, XLogP of 4.50, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(6Z)-6-dimethoxyphosphorylimino-1-methyl-2-thiophen-2-yl-2,5-dihydropyridin-4-yl]phenyl]methanol is sourced from PubChem (CID 23777717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).