5,7-dihydroxy-2-(4-hydroxyphenyl)-6-[[4-[3-(2-methylsulfanylphenothiazin-10-yl)propyl]piperazin-1-yl]methyl]-2,3-dihydrochromen-4-one

C36H37N3O5S2 — CID 155569442

IUPAC5,7-dihydroxy-2-(4-hydroxyphenyl)-6-[[4-[3-(2-methylsulfanylphenothiazin-10-yl)propyl]piperazin-1-yl]methyl]-2,3-dihydrochromen-4-one
SMILESCSc1ccc2c(c1)N(CCCN1CCN(Cc3c(O)cc4c(c3O)C(=O)CC(c3ccc(O)cc3)O4)CC1)c1ccccc1S2
InChIInChI=1S/C36H37N3O5S2/c1-45-25-11-12-34-28(19-25)39(27-5-2-3-6-33(27)46-34)14-4-13-37-15-17-38(18-16-37)22-26-29(41)20-32-35(36(26)43)30(42)21-31(44-32)23-7-9-24(40)10-8-23/h2-3,5-12,19-20,31,40-41,43H,4,13-18,21-22H2,1H3
InChIKeyOWGBAFMUNSVPBS-UHFFFAOYSA-N
MW655.84 g/mol
LogP7.04
Rot. Bonds8

About 5,7-dihydroxy-2-(4-hydroxyphenyl)-6-[[4-[3-(2-methylsulfanylphenothiazin-10-yl)propyl]piperazin-1-yl]methyl]-2,3-dihydrochromen-4-one

5,7-dihydroxy-2-(4-hydroxyphenyl)-6-[[4-[3-(2-methylsulfanylphenothiazin-10-yl)propyl]piperazin-1-yl]methyl]-2,3-dihydrochromen-4-one (PubChem CID 155569442) has the molecular formula C36H37N3O5S2 and a molecular weight of 655.84 g/mol. Its IUPAC name is 5,7-dihydroxy-2-(4-hydroxyphenyl)-6-[[4-[3-(2-methylsulfanylphenothiazin-10-yl)propyl]piperazin-1-yl]methyl]-2,3-dihydrochromen-4-one.

Molecular Properties

Compound Name5,7-dihydroxy-2-(4-hydroxyphenyl)-6-[[4-[3-(2-methylsulfanylphenothiazin-10-yl)propyl]piperazin-1-yl]methyl]-2,3-dihydrochromen-4-one
PubChem CID155569442
Molecular FormulaC36H37N3O5S2
Molecular Weight655.84 g/mol
Exact Mass655.22
IUPAC Name5,7-dihydroxy-2-(4-hydroxyphenyl)-6-[[4-[3-(2-methylsulfanylphenothiazin-10-yl)propyl]piperazin-1-yl]methyl]-2,3-dihydrochromen-4-one
SMILESCSc1ccc2c(c1)N(CCCN1CCN(Cc3c(O)cc4c(c3O)C(=O)CC(c3ccc(O)cc3)O4)CC1)c1ccccc1S2
InChIInChI=1S/C36H37N3O5S2/c1-45-25-11-12-34-28(19-25)39(27-5-2-3-6-33(27)46-34)14-4-13-37-15-17-38(18-16-37)22-26-29(41)20-32-35(36(26)43)30(42)21-31(44-32)23-7-9-24(40)10-8-23/h2-3,5-12,19-20,31,40-41,43H,4,13-18,21-22H2,1H3
InChIKeyOWGBAFMUNSVPBS-UHFFFAOYSA-N
XLogP7.04
TPSA96.71 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500655.84
LogP ≤ 57.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5,7-dihydroxy-2-(4-hydroxyphenyl)-6-[[4-[3-(2-methylsulfanylphenothiazin-10-yl)propyl]piperazin-1-yl]methyl]-2,3-dihydrochromen-4-one?
The IUPAC name of 5,7-dihydroxy-2-(4-hydroxyphenyl)-6-[[4-[3-(2-methylsulfanylphenothiazin-10-yl)propyl]piperazin-1-yl]methyl]-2,3-dihydrochromen-4-one (CID 155569442) is 5,7-dihydroxy-2-(4-hydroxyphenyl)-6-[[4-[3-(2-methylsulfanylphenothiazin-10-yl)propyl]piperazin-1-yl]methyl]-2,3-dihydrochromen-4-one.
What is the SMILES notation for 5,7-dihydroxy-2-(4-hydroxyphenyl)-6-[[4-[3-(2-methylsulfanylphenothiazin-10-yl)propyl]piperazin-1-yl]methyl]-2,3-dihydrochromen-4-one?
The canonical SMILES for 5,7-dihydroxy-2-(4-hydroxyphenyl)-6-[[4-[3-(2-methylsulfanylphenothiazin-10-yl)propyl]piperazin-1-yl]methyl]-2,3-dihydrochromen-4-one is CSc1ccc2c(c1)N(CCCN1CCN(Cc3c(O)cc4c(c3O)C(=O)CC(c3ccc(O)cc3)O4)CC1)c1ccccc1S2.
What is the InChIKey of 5,7-dihydroxy-2-(4-hydroxyphenyl)-6-[[4-[3-(2-methylsulfanylphenothiazin-10-yl)propyl]piperazin-1-yl]methyl]-2,3-dihydrochromen-4-one?
The InChIKey is OWGBAFMUNSVPBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H37N3O5S2/c1-45-25-11-12-34-28(19-25)39(27-5-2-3-6-33(27)46-34)14-4-13-37-15-17-38(18-16-37)22-26-29(41)20-32-35(36(26)43)30(42)21-31(44-32)23-7-9-24(40)10-8-23/h2-3,5-12,19-20,31,40-41,43H,4,13-18,21-22H2,1H3.
What are the key properties of 5,7-dihydroxy-2-(4-hydroxyphenyl)-6-[[4-[3-(2-methylsulfanylphenothiazin-10-yl)propyl]piperazin-1-yl]methyl]-2,3-dihydrochromen-4-one?
5,7-dihydroxy-2-(4-hydroxyphenyl)-6-[[4-[3-(2-methylsulfanylphenothiazin-10-yl)propyl]piperazin-1-yl]methyl]-2,3-dihydrochromen-4-one has a molecular weight of 655.84 g/mol, XLogP of 7.04, 8 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5,7-dihydroxy-2-(4-hydroxyphenyl)-6-[[4-[3-(2-methylsulfanylphenothiazin-10-yl)propyl]piperazin-1-yl]methyl]-2,3-dihydrochromen-4-one is sourced from PubChem (CID 155569442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).