2-[10-[2-(dimethylamino)ethyl]-7-fluorophenothiazin-2-yl]acetic acid;2-[10-[2-(dimethylamino)propyl]phenothiazin-2-yl]-2-methylpropanoic acid;2-[10-[3-(dimethylamino)propyl]phenothiazin-2-yl]-2-methylpropanoic acid;2-methyl-2-[10-(3-pyrrolidin-1-ylpropyl)phenothiazin-2-yl]propanoic acid

C83H99FN8O8S4 — CID 173423961

IUPAC2-[10-[2-(dimethylamino)ethyl]-7-fluorophenothiazin-2-yl]acetic acid;2-[10-[2-(dimethylamino)propyl]phenothiazin-2-yl]-2-methylpropanoic acid;2-[10-[3-(dimethylamino)propyl]phenothiazin-2-yl]-2-methylpropanoic acid;2-methyl-2-[10-(3-pyrrolidin-1-ylpropyl)phenothiazin-2-yl]propanoic acid
SMILESCC(C)(C(=O)O)c1ccc2c(c1)N(CCCN1CCCC1)c1ccccc1S2.CC(CN1c2ccccc2Sc2ccc(C(C)(C)C(=O)O)cc21)N(C)C.CN(C)CCCN1c2ccccc2Sc2ccc(C(C)(C)C(=O)O)cc21.CN(C)CCN1c2ccc(F)cc2Sc2ccc(CC(=O)O)cc21
InChIInChI=1S/C23H28N2O2S.2C21H26N2O2S.C18H19FN2O2S/c1-23(2,22(26)27)17-10-11-21-19(16-17)25(15-7-14-24-12-5-6-13-24)18-8-3-4-9-20(18)28-21;1-14(22(4)5)13-23-16-8-6-7-9-18(16)26-19-11-10-15(12-17(19)23)21(2,3)20(24)25;1-21(2,20(24)25)15-10-11-19-17(14-15)23(13-7-12-22(3)4)16-8-5-6-9-18(16)26-19;1-20(2)7-8-21-14-5-4-13(19)11-17(14)24-16-6-3-12(9-15(16)21)10-18(22)23/h3-4,8-11,16H,5-7,12-15H2,1-2H3,(H,26,27);6-12,14H,13H2,1-5H3,(H,24,25);5-6,8-11,14H,7,12-13H2,1-4H3,(H,24,25);3-6,9,11H,7-8,10H2,1-2H3,(H,22,23)
InChIKeyCFPJQGFNLRNLIF-UHFFFAOYSA-N
MW1484.02 g/mol
LogP17.96
Rot. Bonds22

About 2-[10-[2-(dimethylamino)ethyl]-7-fluorophenothiazin-2-yl]acetic acid;2-[10-[2-(dimethylamino)propyl]phenothiazin-2-yl]-2-methylpropanoic acid;2-[10-[3-(dimethylamino)propyl]phenothiazin-2-yl]-2-methylpropanoic acid;2-methyl-2-[10-(3-pyrrolidin-1-ylpropyl)phenothiazin-2-yl]propanoic acid

2-[10-[2-(dimethylamino)ethyl]-7-fluorophenothiazin-2-yl]acetic acid;2-[10-[2-(dimethylamino)propyl]phenothiazin-2-yl]-2-methylpropanoic acid;2-[10-[3-(dimethylamino)propyl]phenothiazin-2-yl]-2-methylpropanoic acid;2-methyl-2-[10-(3-pyrrolidin-1-ylpropyl)phenothiazin-2-yl]propanoic acid (PubChem CID 173423961) has the molecular formula C83H99FN8O8S4 and a molecular weight of 1484.02 g/mol. Its IUPAC name is 2-[10-[2-(dimethylamino)ethyl]-7-fluorophenothiazin-2-yl]acetic acid;2-[10-[2-(dimethylamino)propyl]phenothiazin-2-yl]-2-methylpropanoic acid;2-[10-[3-(dimethylamino)propyl]phenothiazin-2-yl]-2-methylpropanoic acid;2-methyl-2-[10-(3-pyrrolidin-1-ylpropyl)phenothiazin-2-yl]propanoic acid.

Molecular Properties

Compound Name2-[10-[2-(dimethylamino)ethyl]-7-fluorophenothiazin-2-yl]acetic acid;2-[10-[2-(dimethylamino)propyl]phenothiazin-2-yl]-2-methylpropanoic acid;2-[10-[3-(dimethylamino)propyl]phenothiazin-2-yl]-2-methylpropanoic acid;2-methyl-2-[10-(3-pyrrolidin-1-ylpropyl)phenothiazin-2-yl]propanoic acid
PubChem CID173423961
Molecular FormulaC83H99FN8O8S4
Molecular Weight1484.02 g/mol
Exact Mass1482.65
IUPAC Name2-[10-[2-(dimethylamino)ethyl]-7-fluorophenothiazin-2-yl]acetic acid;2-[10-[2-(dimethylamino)propyl]phenothiazin-2-yl]-2-methylpropanoic acid;2-[10-[3-(dimethylamino)propyl]phenothiazin-2-yl]-2-methylpropanoic acid;2-methyl-2-[10-(3-pyrrolidin-1-ylpropyl)phenothiazin-2-yl]propanoic acid
SMILESCC(C)(C(=O)O)c1ccc2c(c1)N(CCCN1CCCC1)c1ccccc1S2.CC(CN1c2ccccc2Sc2ccc(C(C)(C)C(=O)O)cc21)N(C)C.CN(C)CCCN1c2ccccc2Sc2ccc(C(C)(C)C(=O)O)cc21.CN(C)CCN1c2ccc(F)cc2Sc2ccc(CC(=O)O)cc21
InChIInChI=1S/C23H28N2O2S.2C21H26N2O2S.C18H19FN2O2S/c1-23(2,22(26)27)17-10-11-21-19(16-17)25(15-7-14-24-12-5-6-13-24)18-8-3-4-9-20(18)28-21;1-14(22(4)5)13-23-16-8-6-7-9-18(16)26-19-11-10-15(12-17(19)23)21(2,3)20(24)25;1-21(2,20(24)25)15-10-11-19-17(14-15)23(13-7-12-22(3)4)16-8-5-6-9-18(16)26-19;1-20(2)7-8-21-14-5-4-13(19)11-17(14)24-16-6-3-12(9-15(16)21)10-18(22)23/h3-4,8-11,16H,5-7,12-15H2,1-2H3,(H,26,27);6-12,14H,13H2,1-5H3,(H,24,25);5-6,8-11,14H,7,12-13H2,1-4H3,(H,24,25);3-6,9,11H,7-8,10H2,1-2H3,(H,22,23)
InChIKeyCFPJQGFNLRNLIF-UHFFFAOYSA-N
XLogP17.96
TPSA175.12 Ų
H-Bond Donors4
H-Bond Acceptors16
Rotatable Bonds22
Heavy Atoms104
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001484.02
LogP ≤ 517.96
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1016

Analyze 2-[10-[2-(dimethylamino)ethyl]-7-fluorophenothiazin-2-yl]acetic acid;2-[10-[2-(dimethylamino)propyl]phenothiazin-2-yl]-2-methylpropanoic acid;2-[10-[3-(dimethylamino)propyl]phenothiazin-2-yl]-2-methylpropanoic acid;2-methyl-2-[10-(3-pyrrolidin-1-ylpropyl)phenothiazin-2-yl]propanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[10-[2-(dimethylamino)ethyl]-7-fluorophenothiazin-2-yl]acetic acid;2-[10-[2-(dimethylamino)propyl]phenothiazin-2-yl]-2-methylpropanoic acid;2-[10-[3-(dimethylamino)propyl]phenothiazin-2-yl]-2-methylpropanoic acid;2-methyl-2-[10-(3-pyrrolidin-1-ylpropyl)phenothiazin-2-yl]propanoic acid?
The IUPAC name of 2-[10-[2-(dimethylamino)ethyl]-7-fluorophenothiazin-2-yl]acetic acid;2-[10-[2-(dimethylamino)propyl]phenothiazin-2-yl]-2-methylpropanoic acid;2-[10-[3-(dimethylamino)propyl]phenothiazin-2-yl]-2-methylpropanoic acid;2-methyl-2-[10-(3-pyrrolidin-1-ylpropyl)phenothiazin-2-yl]propanoic acid (CID 173423961) is 2-[10-[2-(dimethylamino)ethyl]-7-fluorophenothiazin-2-yl]acetic acid;2-[10-[2-(dimethylamino)propyl]phenothiazin-2-yl]-2-methylpropanoic acid;2-[10-[3-(dimethylamino)propyl]phenothiazin-2-yl]-2-methylpropanoic acid;2-methyl-2-[10-(3-pyrrolidin-1-ylpropyl)phenothiazin-2-yl]propanoic acid.
What is the SMILES notation for 2-[10-[2-(dimethylamino)ethyl]-7-fluorophenothiazin-2-yl]acetic acid;2-[10-[2-(dimethylamino)propyl]phenothiazin-2-yl]-2-methylpropanoic acid;2-[10-[3-(dimethylamino)propyl]phenothiazin-2-yl]-2-methylpropanoic acid;2-methyl-2-[10-(3-pyrrolidin-1-ylpropyl)phenothiazin-2-yl]propanoic acid?
The canonical SMILES for 2-[10-[2-(dimethylamino)ethyl]-7-fluorophenothiazin-2-yl]acetic acid;2-[10-[2-(dimethylamino)propyl]phenothiazin-2-yl]-2-methylpropanoic acid;2-[10-[3-(dimethylamino)propyl]phenothiazin-2-yl]-2-methylpropanoic acid;2-methyl-2-[10-(3-pyrrolidin-1-ylpropyl)phenothiazin-2-yl]propanoic acid is CC(C)(C(=O)O)c1ccc2c(c1)N(CCCN1CCCC1)c1ccccc1S2.CC(CN1c2ccccc2Sc2ccc(C(C)(C)C(=O)O)cc21)N(C)C.CN(C)CCCN1c2ccccc2Sc2ccc(C(C)(C)C(=O)O)cc21.CN(C)CCN1c2ccc(F)cc2Sc2ccc(CC(=O)O)cc21.
What is the InChIKey of 2-[10-[2-(dimethylamino)ethyl]-7-fluorophenothiazin-2-yl]acetic acid;2-[10-[2-(dimethylamino)propyl]phenothiazin-2-yl]-2-methylpropanoic acid;2-[10-[3-(dimethylamino)propyl]phenothiazin-2-yl]-2-methylpropanoic acid;2-methyl-2-[10-(3-pyrrolidin-1-ylpropyl)phenothiazin-2-yl]propanoic acid?
The InChIKey is CFPJQGFNLRNLIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N2O2S.2C21H26N2O2S.C18H19FN2O2S/c1-23(2,22(26)27)17-10-11-21-19(16-17)25(15-7-14-24-12-5-6-13-24)18-8-3-4-9-20(18)28-21;1-14(22(4)5)13-23-16-8-6-7-9-18(16)26-19-11-10-15(12-17(19)23)21(2,3)20(24)25;1-21(2,20(24)25)15-10-11-19-17(14-15)23(13-7-12-22(3)4)16-8-5-6-9-18(16)26-19;1-20(2)7-8-21-14-5-4-13(19)11-17(14)24-16-6-3-12(9-15(16)21)10-18(22)23/h3-4,8-11,16H,5-7,12-15H2,1-2H3,(H,26,27);6-12,14H,13H2,1-5H3,(H,24,25);5-6,8-11,14H,7,12-13H2,1-4H3,(H,24,25);3-6,9,11H,7-8,10H2,1-2H3,(H,22,23).
What are the key properties of 2-[10-[2-(dimethylamino)ethyl]-7-fluorophenothiazin-2-yl]acetic acid;2-[10-[2-(dimethylamino)propyl]phenothiazin-2-yl]-2-methylpropanoic acid;2-[10-[3-(dimethylamino)propyl]phenothiazin-2-yl]-2-methylpropanoic acid;2-methyl-2-[10-(3-pyrrolidin-1-ylpropyl)phenothiazin-2-yl]propanoic acid?
2-[10-[2-(dimethylamino)ethyl]-7-fluorophenothiazin-2-yl]acetic acid;2-[10-[2-(dimethylamino)propyl]phenothiazin-2-yl]-2-methylpropanoic acid;2-[10-[3-(dimethylamino)propyl]phenothiazin-2-yl]-2-methylpropanoic acid;2-methyl-2-[10-(3-pyrrolidin-1-ylpropyl)phenothiazin-2-yl]propanoic acid has a molecular weight of 1484.02 g/mol, XLogP of 17.96, 22 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[10-[2-(dimethylamino)ethyl]-7-fluorophenothiazin-2-yl]acetic acid;2-[10-[2-(dimethylamino)propyl]phenothiazin-2-yl]-2-methylpropanoic acid;2-[10-[3-(dimethylamino)propyl]phenothiazin-2-yl]-2-methylpropanoic acid;2-methyl-2-[10-(3-pyrrolidin-1-ylpropyl)phenothiazin-2-yl]propanoic acid is sourced from PubChem (CID 173423961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).