1-(2-chlorophenyl)-5-[[1-(2-chlorophenyl)-6-hydroxy-4-oxo-2-sulfanylidenepyrimidin-5-yl]-[4-methoxy-3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-6-hydroxy-2-sulfanylidenepyrimidin-4-one

C33H29Cl2N5O5S2 — CID 5180195

IUPAC1-(2-chlorophenyl)-5-[[1-(2-chlorophenyl)-6-hydroxy-4-oxo-2-sulfanylidenepyrimidin-5-yl]-[4-methoxy-3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-6-hydroxy-2-sulfanylidenepyrimidin-4-one
SMILESCOc1ccc(C(c2c(O)n(-c3ccccc3Cl)c(=S)[nH]c2=O)c2c(O)n(-c3ccccc3Cl)c(=S)[nH]c2=O)cc1CN1CCCC1
InChIInChI=1S/C33H29Cl2N5O5S2/c1-45-24-13-12-18(16-19(24)17-38-14-6-7-15-38)25(26-28(41)36-32(46)39(30(26)43)22-10-4-2-8-20(22)34)27-29(42)37-33(47)40(31(27)44)23-11-5-3-9-21(23)35/h2-5,8-13,16,25,43-44H,6-7,14-15,17H2,1H3,(H,36,41,46)(H,37,42,47)
InChIKeyUZYNKMVHZGDIJF-UHFFFAOYSA-N
MW710.67 g/mol
LogP6.61
Rot. Bonds8

About 1-(2-chlorophenyl)-5-[[1-(2-chlorophenyl)-6-hydroxy-4-oxo-2-sulfanylidenepyrimidin-5-yl]-[4-methoxy-3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-6-hydroxy-2-sulfanylidenepyrimidin-4-one

1-(2-chlorophenyl)-5-[[1-(2-chlorophenyl)-6-hydroxy-4-oxo-2-sulfanylidenepyrimidin-5-yl]-[4-methoxy-3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-6-hydroxy-2-sulfanylidenepyrimidin-4-one (PubChem CID 5180195) has the molecular formula C33H29Cl2N5O5S2 and a molecular weight of 710.67 g/mol. Its IUPAC name is 1-(2-chlorophenyl)-5-[[1-(2-chlorophenyl)-6-hydroxy-4-oxo-2-sulfanylidenepyrimidin-5-yl]-[4-methoxy-3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-6-hydroxy-2-sulfanylidenepyrimidin-4-one.

Molecular Properties

Compound Name1-(2-chlorophenyl)-5-[[1-(2-chlorophenyl)-6-hydroxy-4-oxo-2-sulfanylidenepyrimidin-5-yl]-[4-methoxy-3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-6-hydroxy-2-sulfanylidenepyrimidin-4-one
PubChem CID5180195
Molecular FormulaC33H29Cl2N5O5S2
Molecular Weight710.67 g/mol
Exact Mass709.10
IUPAC Name1-(2-chlorophenyl)-5-[[1-(2-chlorophenyl)-6-hydroxy-4-oxo-2-sulfanylidenepyrimidin-5-yl]-[4-methoxy-3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-6-hydroxy-2-sulfanylidenepyrimidin-4-one
SMILESCOc1ccc(C(c2c(O)n(-c3ccccc3Cl)c(=S)[nH]c2=O)c2c(O)n(-c3ccccc3Cl)c(=S)[nH]c2=O)cc1CN1CCCC1
InChIInChI=1S/C33H29Cl2N5O5S2/c1-45-24-13-12-18(16-19(24)17-38-14-6-7-15-38)25(26-28(41)36-32(46)39(30(26)43)22-10-4-2-8-20(22)34)27-29(42)37-33(47)40(31(27)44)23-11-5-3-9-21(23)35/h2-5,8-13,16,25,43-44H,6-7,14-15,17H2,1H3,(H,36,41,46)(H,37,42,47)
InChIKeyUZYNKMVHZGDIJF-UHFFFAOYSA-N
XLogP6.61
TPSA128.51 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500710.67
LogP ≤ 56.61
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(2-chlorophenyl)-5-[[1-(2-chlorophenyl)-6-hydroxy-4-oxo-2-sulfanylidenepyrimidin-5-yl]-[4-methoxy-3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-6-hydroxy-2-sulfanylidenepyrimidin-4-one?
The IUPAC name of 1-(2-chlorophenyl)-5-[[1-(2-chlorophenyl)-6-hydroxy-4-oxo-2-sulfanylidenepyrimidin-5-yl]-[4-methoxy-3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-6-hydroxy-2-sulfanylidenepyrimidin-4-one (CID 5180195) is 1-(2-chlorophenyl)-5-[[1-(2-chlorophenyl)-6-hydroxy-4-oxo-2-sulfanylidenepyrimidin-5-yl]-[4-methoxy-3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-6-hydroxy-2-sulfanylidenepyrimidin-4-one.
What is the SMILES notation for 1-(2-chlorophenyl)-5-[[1-(2-chlorophenyl)-6-hydroxy-4-oxo-2-sulfanylidenepyrimidin-5-yl]-[4-methoxy-3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-6-hydroxy-2-sulfanylidenepyrimidin-4-one?
The canonical SMILES for 1-(2-chlorophenyl)-5-[[1-(2-chlorophenyl)-6-hydroxy-4-oxo-2-sulfanylidenepyrimidin-5-yl]-[4-methoxy-3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-6-hydroxy-2-sulfanylidenepyrimidin-4-one is COc1ccc(C(c2c(O)n(-c3ccccc3Cl)c(=S)[nH]c2=O)c2c(O)n(-c3ccccc3Cl)c(=S)[nH]c2=O)cc1CN1CCCC1.
What is the InChIKey of 1-(2-chlorophenyl)-5-[[1-(2-chlorophenyl)-6-hydroxy-4-oxo-2-sulfanylidenepyrimidin-5-yl]-[4-methoxy-3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-6-hydroxy-2-sulfanylidenepyrimidin-4-one?
The InChIKey is UZYNKMVHZGDIJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H29Cl2N5O5S2/c1-45-24-13-12-18(16-19(24)17-38-14-6-7-15-38)25(26-28(41)36-32(46)39(30(26)43)22-10-4-2-8-20(22)34)27-29(42)37-33(47)40(31(27)44)23-11-5-3-9-21(23)35/h2-5,8-13,16,25,43-44H,6-7,14-15,17H2,1H3,(H,36,41,46)(H,37,42,47).
What are the key properties of 1-(2-chlorophenyl)-5-[[1-(2-chlorophenyl)-6-hydroxy-4-oxo-2-sulfanylidenepyrimidin-5-yl]-[4-methoxy-3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-6-hydroxy-2-sulfanylidenepyrimidin-4-one?
1-(2-chlorophenyl)-5-[[1-(2-chlorophenyl)-6-hydroxy-4-oxo-2-sulfanylidenepyrimidin-5-yl]-[4-methoxy-3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-6-hydroxy-2-sulfanylidenepyrimidin-4-one has a molecular weight of 710.67 g/mol, XLogP of 6.61, 8 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chlorophenyl)-5-[[1-(2-chlorophenyl)-6-hydroxy-4-oxo-2-sulfanylidenepyrimidin-5-yl]-[4-methoxy-3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-6-hydroxy-2-sulfanylidenepyrimidin-4-one is sourced from PubChem (CID 5180195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).