[4-[2-[[3,5-bis(ethoxycarbonyl)-4-methylthiophen-2-yl]amino]-2-oxoethyl]sulfanyl-2-(4-chlorophenyl)-6-oxo-1H-pyrimidin-5-yl]-triphenylphosphanium

C41H36ClN3O6PS2+ — CID 4607679

IUPAC[4-[2-[[3,5-bis(ethoxycarbonyl)-4-methylthiophen-2-yl]amino]-2-oxoethyl]sulfanyl-2-(4-chlorophenyl)-6-oxo-1H-pyrimidin-5-yl]-triphenylphosphanium
SMILESCCOC(=O)c1sc(NC(=O)CSc2nc(-c3ccc(Cl)cc3)[nH]c(=O)c2[P+](c2ccccc2)(c2ccccc2)c2ccccc2)c(C(=O)OCC)c1C
InChIInChI=1S/C41H35ClN3O6PS2/c1-4-50-40(48)33-26(3)35(41(49)51-5-2)54-38(33)43-32(46)25-53-39-34(37(47)44-36(45-39)27-21-23-28(42)24-22-27)52(29-15-9-6-10-16-29,30-17-11-7-12-18-30)31-19-13-8-14-20-31/h6-24H,4-5,25H2,1-3H3,(H-,43,44,45,46,47,48,49)/p+1
InChIKeyKNXIIAFIZQXDHF-UHFFFAOYSA-O
MW797.31 g/mol
LogP7.16
Rot. Bonds13

About [4-[2-[[3,5-bis(ethoxycarbonyl)-4-methylthiophen-2-yl]amino]-2-oxoethyl]sulfanyl-2-(4-chlorophenyl)-6-oxo-1H-pyrimidin-5-yl]-triphenylphosphanium

[4-[2-[[3,5-bis(ethoxycarbonyl)-4-methylthiophen-2-yl]amino]-2-oxoethyl]sulfanyl-2-(4-chlorophenyl)-6-oxo-1H-pyrimidin-5-yl]-triphenylphosphanium (PubChem CID 4607679) has the molecular formula C41H36ClN3O6PS2+ and a molecular weight of 797.31 g/mol. Its IUPAC name is [4-[2-[[3,5-bis(ethoxycarbonyl)-4-methylthiophen-2-yl]amino]-2-oxoethyl]sulfanyl-2-(4-chlorophenyl)-6-oxo-1H-pyrimidin-5-yl]-triphenylphosphanium.

Molecular Properties

Compound Name[4-[2-[[3,5-bis(ethoxycarbonyl)-4-methylthiophen-2-yl]amino]-2-oxoethyl]sulfanyl-2-(4-chlorophenyl)-6-oxo-1H-pyrimidin-5-yl]-triphenylphosphanium
PubChem CID4607679
Molecular FormulaC41H36ClN3O6PS2+
Molecular Weight797.31 g/mol
Exact Mass796.15
IUPAC Name[4-[2-[[3,5-bis(ethoxycarbonyl)-4-methylthiophen-2-yl]amino]-2-oxoethyl]sulfanyl-2-(4-chlorophenyl)-6-oxo-1H-pyrimidin-5-yl]-triphenylphosphanium
SMILESCCOC(=O)c1sc(NC(=O)CSc2nc(-c3ccc(Cl)cc3)[nH]c(=O)c2[P+](c2ccccc2)(c2ccccc2)c2ccccc2)c(C(=O)OCC)c1C
InChIInChI=1S/C41H35ClN3O6PS2/c1-4-50-40(48)33-26(3)35(41(49)51-5-2)54-38(33)43-32(46)25-53-39-34(37(47)44-36(45-39)27-21-23-28(42)24-22-27)52(29-15-9-6-10-16-29,30-17-11-7-12-18-30)31-19-13-8-14-20-31/h6-24H,4-5,25H2,1-3H3,(H-,43,44,45,46,47,48,49)/p+1
InChIKeyKNXIIAFIZQXDHF-UHFFFAOYSA-O
XLogP7.16
TPSA127.45 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500797.31
LogP ≤ 57.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

diethyl 5-[[2-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]-3-methylthiophene-2,4-dicarboxylate
CID 2243434
diethyl 5-[[2-[(5-benzyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-3-methylthiophene-2,4-dicarboxylate
CID 2969466
ethyl 5-carbamoyl-2-[[2-(2-chlorophenyl)sulfanylacetyl]amino]-4-methylthiophene-3-carboxylate
CID 8529629
ethyl 3-methyl-4-(phenylcarbamoyl)-5-[[2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]thiophene-2-carboxylate
CID 21382917
diethyl 3-methyl-5-(3-phenylsulfanylpropanoylamino)thiophene-2,4-dicarboxylate
CID 23912731
diethyl 3-methyl-5-[[2-[[5-(phenoxymethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]thiophene-2,4-dicarboxylate
CID 126390095
ethyl 4-[2-(4-chloroanilino)-2-oxoethyl]sulfanyl-6-methyl-2-phenylpyrimidine-5-carboxylate
CID 35177797
diethyl 3-methyl-5-[[2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]acetyl]amino]thiophene-2,4-dicarboxylate
CID 135486505
ethyl 5-acetyl-2-[[2-(4,6-diphenylpyrimidin-2-yl)sulfanylacetyl]amino]-4-methylthiophene-3-carboxylate
CID 45134660
diethyl 3-methyl-5-[[2-[4-methyl-6-(4-methylphenyl)pyrimidin-2-yl]sulfanylacetyl]amino]thiophene-2,4-dicarboxylate
CID 126389583
diethyl 5-[[2-[[5-(2-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-3-methylthiophene-2,4-dicarboxylate
CID 19728070
ethyl 5-acetyl-2-[[2-(8-ethyl-2-phenylquinazolin-4-yl)sulfanylacetyl]amino]-4-methylthiophene-3-carboxylate
CID 3166174

Frequently Asked Questions

What is the IUPAC name of [4-[2-[[3,5-bis(ethoxycarbonyl)-4-methylthiophen-2-yl]amino]-2-oxoethyl]sulfanyl-2-(4-chlorophenyl)-6-oxo-1H-pyrimidin-5-yl]-triphenylphosphanium?
The IUPAC name of [4-[2-[[3,5-bis(ethoxycarbonyl)-4-methylthiophen-2-yl]amino]-2-oxoethyl]sulfanyl-2-(4-chlorophenyl)-6-oxo-1H-pyrimidin-5-yl]-triphenylphosphanium (CID 4607679) is [4-[2-[[3,5-bis(ethoxycarbonyl)-4-methylthiophen-2-yl]amino]-2-oxoethyl]sulfanyl-2-(4-chlorophenyl)-6-oxo-1H-pyrimidin-5-yl]-triphenylphosphanium.
What is the SMILES notation for [4-[2-[[3,5-bis(ethoxycarbonyl)-4-methylthiophen-2-yl]amino]-2-oxoethyl]sulfanyl-2-(4-chlorophenyl)-6-oxo-1H-pyrimidin-5-yl]-triphenylphosphanium?
The canonical SMILES for [4-[2-[[3,5-bis(ethoxycarbonyl)-4-methylthiophen-2-yl]amino]-2-oxoethyl]sulfanyl-2-(4-chlorophenyl)-6-oxo-1H-pyrimidin-5-yl]-triphenylphosphanium is CCOC(=O)c1sc(NC(=O)CSc2nc(-c3ccc(Cl)cc3)[nH]c(=O)c2[P+](c2ccccc2)(c2ccccc2)c2ccccc2)c(C(=O)OCC)c1C.
What is the InChIKey of [4-[2-[[3,5-bis(ethoxycarbonyl)-4-methylthiophen-2-yl]amino]-2-oxoethyl]sulfanyl-2-(4-chlorophenyl)-6-oxo-1H-pyrimidin-5-yl]-triphenylphosphanium?
The InChIKey is KNXIIAFIZQXDHF-UHFFFAOYSA-O. The full InChI is InChI=1S/C41H35ClN3O6PS2/c1-4-50-40(48)33-26(3)35(41(49)51-5-2)54-38(33)43-32(46)25-53-39-34(37(47)44-36(45-39)27-21-23-28(42)24-22-27)52(29-15-9-6-10-16-29,30-17-11-7-12-18-30)31-19-13-8-14-20-31/h6-24H,4-5,25H2,1-3H3,(H-,43,44,45,46,47,48,49)/p+1.
What are the key properties of [4-[2-[[3,5-bis(ethoxycarbonyl)-4-methylthiophen-2-yl]amino]-2-oxoethyl]sulfanyl-2-(4-chlorophenyl)-6-oxo-1H-pyrimidin-5-yl]-triphenylphosphanium?
[4-[2-[[3,5-bis(ethoxycarbonyl)-4-methylthiophen-2-yl]amino]-2-oxoethyl]sulfanyl-2-(4-chlorophenyl)-6-oxo-1H-pyrimidin-5-yl]-triphenylphosphanium has a molecular weight of 797.31 g/mol, XLogP of 7.16, 13 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-[[3,5-bis(ethoxycarbonyl)-4-methylthiophen-2-yl]amino]-2-oxoethyl]sulfanyl-2-(4-chlorophenyl)-6-oxo-1H-pyrimidin-5-yl]-triphenylphosphanium is sourced from PubChem (CID 4607679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).