3-[2-[[1-[(2,6-difluorophenyl)methyl]-6-[4-(ethylcarbamoylamino)phenyl]-2,4-dioxo-3-phenylthieno[2,3-d]pyrimidin-5-yl]methyl-methylamino]ethylamino]propyl-dihydroxysulfanium

C35H39F2N6O5S2+ — CID 142270352

IUPAC3-[2-[[1-[(2,6-difluorophenyl)methyl]-6-[4-(ethylcarbamoylamino)phenyl]-2,4-dioxo-3-phenylthieno[2,3-d]pyrimidin-5-yl]methyl-methylamino]ethylamino]propyl-dihydroxysulfanium
SMILESCCNC(=O)Nc1ccc(-c2sc3c(c2CN(C)CCNCCC[S+](O)O)c(=O)n(-c2ccccc2)c(=O)n3Cc2c(F)cccc2F)cc1
InChIInChI=1S/C35H38F2N6O5S2/c1-3-39-34(45)40-24-15-13-23(14-16-24)31-27(21-41(2)19-18-38-17-8-20-50(47)48)30-32(44)43(25-9-5-4-6-10-25)35(46)42(33(30)49-31)22-26-28(36)11-7-12-29(26)37/h4-7,9-16,38,47-48H,3,8,17-22H2,1-2H3,(H-,39,40,45)/p+1
InChIKeyWPDIXVOAFNMEJX-UHFFFAOYSA-O
MW725.86 g/mol
LogP5.32
Rot. Bonds15

About 3-[2-[[1-[(2,6-difluorophenyl)methyl]-6-[4-(ethylcarbamoylamino)phenyl]-2,4-dioxo-3-phenylthieno[2,3-d]pyrimidin-5-yl]methyl-methylamino]ethylamino]propyl-dihydroxysulfanium

3-[2-[[1-[(2,6-difluorophenyl)methyl]-6-[4-(ethylcarbamoylamino)phenyl]-2,4-dioxo-3-phenylthieno[2,3-d]pyrimidin-5-yl]methyl-methylamino]ethylamino]propyl-dihydroxysulfanium (PubChem CID 142270352) has the molecular formula C35H39F2N6O5S2+ and a molecular weight of 725.86 g/mol. Its IUPAC name is 3-[2-[[1-[(2,6-difluorophenyl)methyl]-6-[4-(ethylcarbamoylamino)phenyl]-2,4-dioxo-3-phenylthieno[2,3-d]pyrimidin-5-yl]methyl-methylamino]ethylamino]propyl-dihydroxysulfanium.

Molecular Properties

Compound Name3-[2-[[1-[(2,6-difluorophenyl)methyl]-6-[4-(ethylcarbamoylamino)phenyl]-2,4-dioxo-3-phenylthieno[2,3-d]pyrimidin-5-yl]methyl-methylamino]ethylamino]propyl-dihydroxysulfanium
PubChem CID142270352
Molecular FormulaC35H39F2N6O5S2+
Molecular Weight725.86 g/mol
Exact Mass725.24
IUPAC Name3-[2-[[1-[(2,6-difluorophenyl)methyl]-6-[4-(ethylcarbamoylamino)phenyl]-2,4-dioxo-3-phenylthieno[2,3-d]pyrimidin-5-yl]methyl-methylamino]ethylamino]propyl-dihydroxysulfanium
SMILESCCNC(=O)Nc1ccc(-c2sc3c(c2CN(C)CCNCCC[S+](O)O)c(=O)n(-c2ccccc2)c(=O)n3Cc2c(F)cccc2F)cc1
InChIInChI=1S/C35H38F2N6O5S2/c1-3-39-34(45)40-24-15-13-23(14-16-24)31-27(21-41(2)19-18-38-17-8-20-50(47)48)30-32(44)43(25-9-5-4-6-10-25)35(46)42(33(30)49-31)22-26-28(36)11-7-12-29(26)37/h4-7,9-16,38,47-48H,3,8,17-22H2,1-2H3,(H-,39,40,45)/p+1
InChIKeyWPDIXVOAFNMEJX-UHFFFAOYSA-O
XLogP5.32
TPSA140.86 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds15
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500725.86
LogP ≤ 55.32
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[[1-[(2,6-difluorophenyl)methyl]-6-[4-(ethylcarbamoylamino)phenyl]-2,4-dioxo-3-phenylthieno[2,3-d]pyrimidin-5-yl]methyl-methylamino]ethylamino]propyl-dihydroxysulfanium?
The IUPAC name of 3-[2-[[1-[(2,6-difluorophenyl)methyl]-6-[4-(ethylcarbamoylamino)phenyl]-2,4-dioxo-3-phenylthieno[2,3-d]pyrimidin-5-yl]methyl-methylamino]ethylamino]propyl-dihydroxysulfanium (CID 142270352) is 3-[2-[[1-[(2,6-difluorophenyl)methyl]-6-[4-(ethylcarbamoylamino)phenyl]-2,4-dioxo-3-phenylthieno[2,3-d]pyrimidin-5-yl]methyl-methylamino]ethylamino]propyl-dihydroxysulfanium.
What is the SMILES notation for 3-[2-[[1-[(2,6-difluorophenyl)methyl]-6-[4-(ethylcarbamoylamino)phenyl]-2,4-dioxo-3-phenylthieno[2,3-d]pyrimidin-5-yl]methyl-methylamino]ethylamino]propyl-dihydroxysulfanium?
The canonical SMILES for 3-[2-[[1-[(2,6-difluorophenyl)methyl]-6-[4-(ethylcarbamoylamino)phenyl]-2,4-dioxo-3-phenylthieno[2,3-d]pyrimidin-5-yl]methyl-methylamino]ethylamino]propyl-dihydroxysulfanium is CCNC(=O)Nc1ccc(-c2sc3c(c2CN(C)CCNCCC[S+](O)O)c(=O)n(-c2ccccc2)c(=O)n3Cc2c(F)cccc2F)cc1.
What is the InChIKey of 3-[2-[[1-[(2,6-difluorophenyl)methyl]-6-[4-(ethylcarbamoylamino)phenyl]-2,4-dioxo-3-phenylthieno[2,3-d]pyrimidin-5-yl]methyl-methylamino]ethylamino]propyl-dihydroxysulfanium?
The InChIKey is WPDIXVOAFNMEJX-UHFFFAOYSA-O. The full InChI is InChI=1S/C35H38F2N6O5S2/c1-3-39-34(45)40-24-15-13-23(14-16-24)31-27(21-41(2)19-18-38-17-8-20-50(47)48)30-32(44)43(25-9-5-4-6-10-25)35(46)42(33(30)49-31)22-26-28(36)11-7-12-29(26)37/h4-7,9-16,38,47-48H,3,8,17-22H2,1-2H3,(H-,39,40,45)/p+1.
What are the key properties of 3-[2-[[1-[(2,6-difluorophenyl)methyl]-6-[4-(ethylcarbamoylamino)phenyl]-2,4-dioxo-3-phenylthieno[2,3-d]pyrimidin-5-yl]methyl-methylamino]ethylamino]propyl-dihydroxysulfanium?
3-[2-[[1-[(2,6-difluorophenyl)methyl]-6-[4-(ethylcarbamoylamino)phenyl]-2,4-dioxo-3-phenylthieno[2,3-d]pyrimidin-5-yl]methyl-methylamino]ethylamino]propyl-dihydroxysulfanium has a molecular weight of 725.86 g/mol, XLogP of 5.32, 15 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[[1-[(2,6-difluorophenyl)methyl]-6-[4-(ethylcarbamoylamino)phenyl]-2,4-dioxo-3-phenylthieno[2,3-d]pyrimidin-5-yl]methyl-methylamino]ethylamino]propyl-dihydroxysulfanium is sourced from PubChem (CID 142270352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).