bis[10-[(2S)-1-(diethylamino)propan-2-yl]-2-(3-methylbutylcarbamoyl)phenothiazin-1-yl] (E)-but-2-enedioate

C54H70N6O6S2 — CID 88515539

IUPACbis[10-[(2S)-1-(diethylamino)propan-2-yl]-2-(3-methylbutylcarbamoyl)phenothiazin-1-yl] (E)-but-2-enedioate
SMILESCCN(CC)C[C@H](C)N1c2ccccc2Sc2ccc(C(=O)NCCC(C)C)c(OC(=O)/C=C/C(=O)Oc3c(C(=O)NCCC(C)C)ccc4c3N([C@@H](C)CN(CC)CC)c3ccccc3S4)c21
InChIInChI=1S/C54H70N6O6S2/c1-11-57(12-2)33-37(9)59-41-19-15-17-21-43(41)67-45-25-23-39(53(63)55-31-29-35(5)6)51(49(45)59)65-47(61)27-28-48(62)66-52-40(54(64)56-32-30-36(7)8)24-26-46-50(52)60(38(10)34-58(13-3)14-4)42-20-16-18-22-44(42)68-46/h15-28,35-38H,11-14,29-34H2,1-10H3,(H,55,63)(H,56,64)/b28-27+/t37-,38-/m0/s1
InChIKeyIQUWEQMQPJNTRP-FROJHEPPSA-N
MW963.32 g/mol
LogP10.97
Rot. Bonds22

About bis[10-[(2S)-1-(diethylamino)propan-2-yl]-2-(3-methylbutylcarbamoyl)phenothiazin-1-yl] (E)-but-2-enedioate

bis[10-[(2S)-1-(diethylamino)propan-2-yl]-2-(3-methylbutylcarbamoyl)phenothiazin-1-yl] (E)-but-2-enedioate (PubChem CID 88515539) has the molecular formula C54H70N6O6S2 and a molecular weight of 963.32 g/mol. Its IUPAC name is bis[10-[(2S)-1-(diethylamino)propan-2-yl]-2-(3-methylbutylcarbamoyl)phenothiazin-1-yl] (E)-but-2-enedioate.

Molecular Properties

Compound Namebis[10-[(2S)-1-(diethylamino)propan-2-yl]-2-(3-methylbutylcarbamoyl)phenothiazin-1-yl] (E)-but-2-enedioate
PubChem CID88515539
Molecular FormulaC54H70N6O6S2
Molecular Weight963.32 g/mol
Exact Mass962.48
IUPAC Namebis[10-[(2S)-1-(diethylamino)propan-2-yl]-2-(3-methylbutylcarbamoyl)phenothiazin-1-yl] (E)-but-2-enedioate
SMILESCCN(CC)C[C@H](C)N1c2ccccc2Sc2ccc(C(=O)NCCC(C)C)c(OC(=O)/C=C/C(=O)Oc3c(C(=O)NCCC(C)C)ccc4c3N([C@@H](C)CN(CC)CC)c3ccccc3S4)c21
InChIInChI=1S/C54H70N6O6S2/c1-11-57(12-2)33-37(9)59-41-19-15-17-21-43(41)67-45-25-23-39(53(63)55-31-29-35(5)6)51(49(45)59)65-47(61)27-28-48(62)66-52-40(54(64)56-32-30-36(7)8)24-26-46-50(52)60(38(10)34-58(13-3)14-4)42-20-16-18-22-44(42)68-46/h15-28,35-38H,11-14,29-34H2,1-10H3,(H,55,63)(H,56,64)/b28-27+/t37-,38-/m0/s1
InChIKeyIQUWEQMQPJNTRP-FROJHEPPSA-N
XLogP10.97
TPSA123.76 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds22
Heavy Atoms68
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500963.32
LogP ≤ 510.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of bis[10-[(2S)-1-(diethylamino)propan-2-yl]-2-(3-methylbutylcarbamoyl)phenothiazin-1-yl] (E)-but-2-enedioate?
The IUPAC name of bis[10-[(2S)-1-(diethylamino)propan-2-yl]-2-(3-methylbutylcarbamoyl)phenothiazin-1-yl] (E)-but-2-enedioate (CID 88515539) is bis[10-[(2S)-1-(diethylamino)propan-2-yl]-2-(3-methylbutylcarbamoyl)phenothiazin-1-yl] (E)-but-2-enedioate.
What is the SMILES notation for bis[10-[(2S)-1-(diethylamino)propan-2-yl]-2-(3-methylbutylcarbamoyl)phenothiazin-1-yl] (E)-but-2-enedioate?
The canonical SMILES for bis[10-[(2S)-1-(diethylamino)propan-2-yl]-2-(3-methylbutylcarbamoyl)phenothiazin-1-yl] (E)-but-2-enedioate is CCN(CC)C[C@H](C)N1c2ccccc2Sc2ccc(C(=O)NCCC(C)C)c(OC(=O)/C=C/C(=O)Oc3c(C(=O)NCCC(C)C)ccc4c3N([C@@H](C)CN(CC)CC)c3ccccc3S4)c21.
What is the InChIKey of bis[10-[(2S)-1-(diethylamino)propan-2-yl]-2-(3-methylbutylcarbamoyl)phenothiazin-1-yl] (E)-but-2-enedioate?
The InChIKey is IQUWEQMQPJNTRP-FROJHEPPSA-N. The full InChI is InChI=1S/C54H70N6O6S2/c1-11-57(12-2)33-37(9)59-41-19-15-17-21-43(41)67-45-25-23-39(53(63)55-31-29-35(5)6)51(49(45)59)65-47(61)27-28-48(62)66-52-40(54(64)56-32-30-36(7)8)24-26-46-50(52)60(38(10)34-58(13-3)14-4)42-20-16-18-22-44(42)68-46/h15-28,35-38H,11-14,29-34H2,1-10H3,(H,55,63)(H,56,64)/b28-27+/t37-,38-/m0/s1.
What are the key properties of bis[10-[(2S)-1-(diethylamino)propan-2-yl]-2-(3-methylbutylcarbamoyl)phenothiazin-1-yl] (E)-but-2-enedioate?
bis[10-[(2S)-1-(diethylamino)propan-2-yl]-2-(3-methylbutylcarbamoyl)phenothiazin-1-yl] (E)-but-2-enedioate has a molecular weight of 963.32 g/mol, XLogP of 10.97, 22 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for bis[10-[(2S)-1-(diethylamino)propan-2-yl]-2-(3-methylbutylcarbamoyl)phenothiazin-1-yl] (E)-but-2-enedioate is sourced from PubChem (CID 88515539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).