methyl 5-[2-amino-5-[(4-methylpiperazin-1-yl)methyl]anilino]-3-[(2S)-2-[2-(trifluoromethyl)phenyl]propyl]thiophene-2-carboxylate

C28H33F3N4O2S — CID 89219671

IUPACmethyl 5-[2-amino-5-[(4-methylpiperazin-1-yl)methyl]anilino]-3-[(2S)-2-[2-(trifluoromethyl)phenyl]propyl]thiophene-2-carboxylate
SMILESCOC(=O)c1sc(Nc2cc(CN3CCN(C)CC3)ccc2N)cc1C[C@H](C)c1ccccc1C(F)(F)F
InChIInChI=1S/C28H33F3N4O2S/c1-18(21-6-4-5-7-22(21)28(29,30)31)14-20-16-25(38-26(20)27(36)37-3)33-24-15-19(8-9-23(24)32)17-35-12-10-34(2)11-13-35/h4-9,15-16,18,33H,10-14,17,32H2,1-3H3/t18-/m0/s1
InChIKeyDHULNKFUSRBRNH-SFHVURJKSA-N
MW546.66 g/mol
LogP5.97
Rot. Bonds8

About methyl 5-[2-amino-5-[(4-methylpiperazin-1-yl)methyl]anilino]-3-[(2S)-2-[2-(trifluoromethyl)phenyl]propyl]thiophene-2-carboxylate

methyl 5-[2-amino-5-[(4-methylpiperazin-1-yl)methyl]anilino]-3-[(2S)-2-[2-(trifluoromethyl)phenyl]propyl]thiophene-2-carboxylate (PubChem CID 89219671) has the molecular formula C28H33F3N4O2S and a molecular weight of 546.66 g/mol. Its IUPAC name is methyl 5-[2-amino-5-[(4-methylpiperazin-1-yl)methyl]anilino]-3-[(2S)-2-[2-(trifluoromethyl)phenyl]propyl]thiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-[2-amino-5-[(4-methylpiperazin-1-yl)methyl]anilino]-3-[(2S)-2-[2-(trifluoromethyl)phenyl]propyl]thiophene-2-carboxylate
PubChem CID89219671
Molecular FormulaC28H33F3N4O2S
Molecular Weight546.66 g/mol
Exact Mass546.23
IUPAC Namemethyl 5-[2-amino-5-[(4-methylpiperazin-1-yl)methyl]anilino]-3-[(2S)-2-[2-(trifluoromethyl)phenyl]propyl]thiophene-2-carboxylate
SMILESCOC(=O)c1sc(Nc2cc(CN3CCN(C)CC3)ccc2N)cc1C[C@H](C)c1ccccc1C(F)(F)F
InChIInChI=1S/C28H33F3N4O2S/c1-18(21-6-4-5-7-22(21)28(29,30)31)14-20-16-25(38-26(20)27(36)37-3)33-24-15-19(8-9-23(24)32)17-35-12-10-34(2)11-13-35/h4-9,15-16,18,33H,10-14,17,32H2,1-3H3/t18-/m0/s1
InChIKeyDHULNKFUSRBRNH-SFHVURJKSA-N
XLogP5.97
TPSA70.83 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.66
LogP ≤ 55.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze methyl 5-[2-amino-5-[(4-methylpiperazin-1-yl)methyl]anilino]-3-[(2S)-2-[2-(trifluoromethyl)phenyl]propyl]thiophene-2-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 5-[2-amino-5-[(4-methylpiperazin-1-yl)methyl]anilino]-3-[(2S)-2-[2-(trifluoromethyl)phenyl]propyl]thiophene-2-carboxylate?
The IUPAC name of methyl 5-[2-amino-5-[(4-methylpiperazin-1-yl)methyl]anilino]-3-[(2S)-2-[2-(trifluoromethyl)phenyl]propyl]thiophene-2-carboxylate (CID 89219671) is methyl 5-[2-amino-5-[(4-methylpiperazin-1-yl)methyl]anilino]-3-[(2S)-2-[2-(trifluoromethyl)phenyl]propyl]thiophene-2-carboxylate.
What is the SMILES notation for methyl 5-[2-amino-5-[(4-methylpiperazin-1-yl)methyl]anilino]-3-[(2S)-2-[2-(trifluoromethyl)phenyl]propyl]thiophene-2-carboxylate?
The canonical SMILES for methyl 5-[2-amino-5-[(4-methylpiperazin-1-yl)methyl]anilino]-3-[(2S)-2-[2-(trifluoromethyl)phenyl]propyl]thiophene-2-carboxylate is COC(=O)c1sc(Nc2cc(CN3CCN(C)CC3)ccc2N)cc1C[C@H](C)c1ccccc1C(F)(F)F.
What is the InChIKey of methyl 5-[2-amino-5-[(4-methylpiperazin-1-yl)methyl]anilino]-3-[(2S)-2-[2-(trifluoromethyl)phenyl]propyl]thiophene-2-carboxylate?
The InChIKey is DHULNKFUSRBRNH-SFHVURJKSA-N. The full InChI is InChI=1S/C28H33F3N4O2S/c1-18(21-6-4-5-7-22(21)28(29,30)31)14-20-16-25(38-26(20)27(36)37-3)33-24-15-19(8-9-23(24)32)17-35-12-10-34(2)11-13-35/h4-9,15-16,18,33H,10-14,17,32H2,1-3H3/t18-/m0/s1.
What are the key properties of methyl 5-[2-amino-5-[(4-methylpiperazin-1-yl)methyl]anilino]-3-[(2S)-2-[2-(trifluoromethyl)phenyl]propyl]thiophene-2-carboxylate?
methyl 5-[2-amino-5-[(4-methylpiperazin-1-yl)methyl]anilino]-3-[(2S)-2-[2-(trifluoromethyl)phenyl]propyl]thiophene-2-carboxylate has a molecular weight of 546.66 g/mol, XLogP of 5.97, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[2-amino-5-[(4-methylpiperazin-1-yl)methyl]anilino]-3-[(2S)-2-[2-(trifluoromethyl)phenyl]propyl]thiophene-2-carboxylate is sourced from PubChem (CID 89219671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).