N-[1-[(4aR,6R)-2-(2-chlorophenoxy)-7-hydroxy-2-sulfanylidene-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-2-oxopyrimidin-4-yl]-4-ethylbenzamide

C24H23ClN3O7PS — CID 90273575

IUPACN-[1-[(4aR,6R)-2-(2-chlorophenoxy)-7-hydroxy-2-sulfanylidene-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-2-oxopyrimidin-4-yl]-4-ethylbenzamide
SMILESCCc1ccc(C(=O)Nc2ccn([C@@H]3O[C@@H]4COP(=S)(Oc5ccccc5Cl)OC4C3O)c(=O)n2)cc1
InChIInChI=1S/C24H23ClN3O7PS/c1-2-14-7-9-15(10-8-14)22(30)26-19-11-12-28(24(31)27-19)23-20(29)21-18(33-23)13-32-36(37,35-21)34-17-6-4-3-5-16(17)25/h3-12,18,20-21,23,29H,2,13H2,1H3,(H,26,27,30,31)/t18-,20?,21?,23-,36?/m1/s1
InChIKeyDFTVNWXMZJBWRS-XLHDYKNESA-N
MW563.96 g/mol
LogP3.69
Rot. Bonds6

About N-[1-[(4aR,6R)-2-(2-chlorophenoxy)-7-hydroxy-2-sulfanylidene-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-2-oxopyrimidin-4-yl]-4-ethylbenzamide

N-[1-[(4aR,6R)-2-(2-chlorophenoxy)-7-hydroxy-2-sulfanylidene-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-2-oxopyrimidin-4-yl]-4-ethylbenzamide (PubChem CID 90273575) has the molecular formula C24H23ClN3O7PS and a molecular weight of 563.96 g/mol. Its IUPAC name is N-[1-[(4aR,6R)-2-(2-chlorophenoxy)-7-hydroxy-2-sulfanylidene-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-2-oxopyrimidin-4-yl]-4-ethylbenzamide.

Molecular Properties

Compound NameN-[1-[(4aR,6R)-2-(2-chlorophenoxy)-7-hydroxy-2-sulfanylidene-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-2-oxopyrimidin-4-yl]-4-ethylbenzamide
PubChem CID90273575
Molecular FormulaC24H23ClN3O7PS
Molecular Weight563.96 g/mol
Exact Mass563.07
IUPAC NameN-[1-[(4aR,6R)-2-(2-chlorophenoxy)-7-hydroxy-2-sulfanylidene-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-2-oxopyrimidin-4-yl]-4-ethylbenzamide
SMILESCCc1ccc(C(=O)Nc2ccn([C@@H]3O[C@@H]4COP(=S)(Oc5ccccc5Cl)OC4C3O)c(=O)n2)cc1
InChIInChI=1S/C24H23ClN3O7PS/c1-2-14-7-9-15(10-8-14)22(30)26-19-11-12-28(24(31)27-19)23-20(29)21-18(33-23)13-32-36(37,35-21)34-17-6-4-3-5-16(17)25/h3-12,18,20-21,23,29H,2,13H2,1H3,(H,26,27,30,31)/t18-,20?,21?,23-,36?/m1/s1
InChIKeyDFTVNWXMZJBWRS-XLHDYKNESA-N
XLogP3.69
TPSA121.14 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500563.96
LogP ≤ 53.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze N-[1-[(4aR,6R)-2-(2-chlorophenoxy)-7-hydroxy-2-sulfanylidene-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-2-oxopyrimidin-4-yl]-4-ethylbenzamide with MolForge

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Related Compounds

1-[(4aR,6R)-2-(2-chlorophenoxy)-7-hydroxy-2-sulfanylidene-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-4-[2-(4-methylphenyl)sulfonylethoxy]pyrimidin-2-one
CID 88571491
N-[9-[(4aR,6R)-2-(2-chlorophenoxy)-7-(oxan-2-yloxy)-2-sulfanylidene-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]purin-6-yl]-4-ethylbenzamide
CID 88571480
N-[1-[(1S,6R,8R,10S,15R,17R)-17-(4-benzamido-2-oxopyrimidin-1-yl)-3,12-dihydroxy-3,12-bis(sulfanylidene)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]-2-oxopyrimidin-4-yl]benzamide
CID 146031033
1-[(4aR,6R)-2-(2-chlorophenoxy)-7-(oxan-2-yloxy)-2-sulfanylidene-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-4-[2-(4-nitrophenyl)ethoxy]pyrimidin-2-one
CID 88579947
N-[1-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]benzamide
CID 13161410
N-[1-[(2R,3R,4R,5R)-5-(1,1-dideuterioethyl)-4-hydroxy-3-(trideuteriomethoxy)oxolan-2-yl]-2-oxopyrimidin-4-yl]benzamide
CID 165030932
N-[1-[(2R,3R,4S,5S)-4-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-5-(sulfanylmethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]benzamide
CID 100937051
N-[1-[(1S,2S,4S,5R)-4-(hydroxymethyl)-3-oxabicyclo[3.1.0]hexan-2-yl]-2-oxopyrimidin-4-yl]benzamide
CID 101017194
N-[1-[5-(bromomethyl)-3,4-dihydroxyoxolan-2-yl]-2-oxopyrimidin-4-yl]benzamide
CID 71336668
N-[2-oxo-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxy(113C)methyl)(2,3,4,5,6-13C5)oxan-2-yl](613C,1,3-15N2)pyrimidin-4-yl](15N)benzamide
CID 10271516
[(6aR,8R,9S,9aR)-8-(4-benzamido-2-oxopyrimidin-1-yl)-2,2,4,4-tetra(propan-2-yl)-6a,8,9,9a-tetrahydro-6H-furo[3,2-f][1,3,5,2,4]trioxadisilocin-9-yl] benzoate
CID 58364675
N-[1-[(2R,3R,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]-4-methoxybenzamide
CID 7272015

Frequently Asked Questions

What is the IUPAC name of N-[1-[(4aR,6R)-2-(2-chlorophenoxy)-7-hydroxy-2-sulfanylidene-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-2-oxopyrimidin-4-yl]-4-ethylbenzamide?
The IUPAC name of N-[1-[(4aR,6R)-2-(2-chlorophenoxy)-7-hydroxy-2-sulfanylidene-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-2-oxopyrimidin-4-yl]-4-ethylbenzamide (CID 90273575) is N-[1-[(4aR,6R)-2-(2-chlorophenoxy)-7-hydroxy-2-sulfanylidene-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-2-oxopyrimidin-4-yl]-4-ethylbenzamide.
What is the SMILES notation for N-[1-[(4aR,6R)-2-(2-chlorophenoxy)-7-hydroxy-2-sulfanylidene-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-2-oxopyrimidin-4-yl]-4-ethylbenzamide?
The canonical SMILES for N-[1-[(4aR,6R)-2-(2-chlorophenoxy)-7-hydroxy-2-sulfanylidene-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-2-oxopyrimidin-4-yl]-4-ethylbenzamide is CCc1ccc(C(=O)Nc2ccn([C@@H]3O[C@@H]4COP(=S)(Oc5ccccc5Cl)OC4C3O)c(=O)n2)cc1.
What is the InChIKey of N-[1-[(4aR,6R)-2-(2-chlorophenoxy)-7-hydroxy-2-sulfanylidene-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-2-oxopyrimidin-4-yl]-4-ethylbenzamide?
The InChIKey is DFTVNWXMZJBWRS-XLHDYKNESA-N. The full InChI is InChI=1S/C24H23ClN3O7PS/c1-2-14-7-9-15(10-8-14)22(30)26-19-11-12-28(24(31)27-19)23-20(29)21-18(33-23)13-32-36(37,35-21)34-17-6-4-3-5-16(17)25/h3-12,18,20-21,23,29H,2,13H2,1H3,(H,26,27,30,31)/t18-,20?,21?,23-,36?/m1/s1.
What are the key properties of N-[1-[(4aR,6R)-2-(2-chlorophenoxy)-7-hydroxy-2-sulfanylidene-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-2-oxopyrimidin-4-yl]-4-ethylbenzamide?
N-[1-[(4aR,6R)-2-(2-chlorophenoxy)-7-hydroxy-2-sulfanylidene-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-2-oxopyrimidin-4-yl]-4-ethylbenzamide has a molecular weight of 563.96 g/mol, XLogP of 3.69, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(4aR,6R)-2-(2-chlorophenoxy)-7-hydroxy-2-sulfanylidene-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-2-oxopyrimidin-4-yl]-4-ethylbenzamide is sourced from PubChem (CID 90273575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).