bis[10-[1-(2,5-dihydropyrrol-1-yl)propan-2-yl]-2-(propylcarbamothioyl)phenothiazin-1-yl] (E)-but-2-enedioate

C50H54N6O4S4 — CID 88511492

IUPACbis[10-[1-(2,5-dihydropyrrol-1-yl)propan-2-yl]-2-(propylcarbamothioyl)phenothiazin-1-yl] (E)-but-2-enedioate
SMILESCCCNC(=S)c1ccc2c(c1OC(=O)/C=C/C(=O)Oc1c(C(=S)NCCC)ccc3c1N(C(C)CN1CC=CC1)c1ccccc1S3)N(C(C)CN1CC=CC1)c1ccccc1S2
InChIInChI=1S/C50H54N6O4S4/c1-5-25-51-49(61)35-19-21-41-45(55(33(3)31-53-27-11-12-28-53)37-15-7-9-17-39(37)63-41)47(35)59-43(57)23-24-44(58)60-48-36(50(62)52-26-6-2)20-22-42-46(48)56(34(4)32-54-29-13-14-30-54)38-16-8-10-18-40(38)64-42/h7-24,33-34H,5-6,25-32H2,1-4H3,(H,51,61)(H,52,62)/b24-23+
InChIKeyYAVYVDRUXGWJEF-WCWDXBQESA-N
MW931.29 g/mol
LogP9.83
Rot. Bonds16

About bis[10-[1-(2,5-dihydropyrrol-1-yl)propan-2-yl]-2-(propylcarbamothioyl)phenothiazin-1-yl] (E)-but-2-enedioate

bis[10-[1-(2,5-dihydropyrrol-1-yl)propan-2-yl]-2-(propylcarbamothioyl)phenothiazin-1-yl] (E)-but-2-enedioate (PubChem CID 88511492) has the molecular formula C50H54N6O4S4 and a molecular weight of 931.29 g/mol. Its IUPAC name is bis[10-[1-(2,5-dihydropyrrol-1-yl)propan-2-yl]-2-(propylcarbamothioyl)phenothiazin-1-yl] (E)-but-2-enedioate.

Molecular Properties

Compound Namebis[10-[1-(2,5-dihydropyrrol-1-yl)propan-2-yl]-2-(propylcarbamothioyl)phenothiazin-1-yl] (E)-but-2-enedioate
PubChem CID88511492
Molecular FormulaC50H54N6O4S4
Molecular Weight931.29 g/mol
Exact Mass930.31
IUPAC Namebis[10-[1-(2,5-dihydropyrrol-1-yl)propan-2-yl]-2-(propylcarbamothioyl)phenothiazin-1-yl] (E)-but-2-enedioate
SMILESCCCNC(=S)c1ccc2c(c1OC(=O)/C=C/C(=O)Oc1c(C(=S)NCCC)ccc3c1N(C(C)CN1CC=CC1)c1ccccc1S3)N(C(C)CN1CC=CC1)c1ccccc1S2
InChIInChI=1S/C50H54N6O4S4/c1-5-25-51-49(61)35-19-21-41-45(55(33(3)31-53-27-11-12-28-53)37-15-7-9-17-39(37)63-41)47(35)59-43(57)23-24-44(58)60-48-36(50(62)52-26-6-2)20-22-42-46(48)56(34(4)32-54-29-13-14-30-54)38-16-8-10-18-40(38)64-42/h7-24,33-34H,5-6,25-32H2,1-4H3,(H,51,61)(H,52,62)/b24-23+
InChIKeyYAVYVDRUXGWJEF-WCWDXBQESA-N
XLogP9.83
TPSA89.62 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds16
Heavy Atoms64
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500931.29
LogP ≤ 59.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of bis[10-[1-(2,5-dihydropyrrol-1-yl)propan-2-yl]-2-(propylcarbamothioyl)phenothiazin-1-yl] (E)-but-2-enedioate?
The IUPAC name of bis[10-[1-(2,5-dihydropyrrol-1-yl)propan-2-yl]-2-(propylcarbamothioyl)phenothiazin-1-yl] (E)-but-2-enedioate (CID 88511492) is bis[10-[1-(2,5-dihydropyrrol-1-yl)propan-2-yl]-2-(propylcarbamothioyl)phenothiazin-1-yl] (E)-but-2-enedioate.
What is the SMILES notation for bis[10-[1-(2,5-dihydropyrrol-1-yl)propan-2-yl]-2-(propylcarbamothioyl)phenothiazin-1-yl] (E)-but-2-enedioate?
The canonical SMILES for bis[10-[1-(2,5-dihydropyrrol-1-yl)propan-2-yl]-2-(propylcarbamothioyl)phenothiazin-1-yl] (E)-but-2-enedioate is CCCNC(=S)c1ccc2c(c1OC(=O)/C=C/C(=O)Oc1c(C(=S)NCCC)ccc3c1N(C(C)CN1CC=CC1)c1ccccc1S3)N(C(C)CN1CC=CC1)c1ccccc1S2.
What is the InChIKey of bis[10-[1-(2,5-dihydropyrrol-1-yl)propan-2-yl]-2-(propylcarbamothioyl)phenothiazin-1-yl] (E)-but-2-enedioate?
The InChIKey is YAVYVDRUXGWJEF-WCWDXBQESA-N. The full InChI is InChI=1S/C50H54N6O4S4/c1-5-25-51-49(61)35-19-21-41-45(55(33(3)31-53-27-11-12-28-53)37-15-7-9-17-39(37)63-41)47(35)59-43(57)23-24-44(58)60-48-36(50(62)52-26-6-2)20-22-42-46(48)56(34(4)32-54-29-13-14-30-54)38-16-8-10-18-40(38)64-42/h7-24,33-34H,5-6,25-32H2,1-4H3,(H,51,61)(H,52,62)/b24-23+.
What are the key properties of bis[10-[1-(2,5-dihydropyrrol-1-yl)propan-2-yl]-2-(propylcarbamothioyl)phenothiazin-1-yl] (E)-but-2-enedioate?
bis[10-[1-(2,5-dihydropyrrol-1-yl)propan-2-yl]-2-(propylcarbamothioyl)phenothiazin-1-yl] (E)-but-2-enedioate has a molecular weight of 931.29 g/mol, XLogP of 9.83, 16 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for bis[10-[1-(2,5-dihydropyrrol-1-yl)propan-2-yl]-2-(propylcarbamothioyl)phenothiazin-1-yl] (E)-but-2-enedioate is sourced from PubChem (CID 88511492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).