methyl (2S)-1-[3-(3-fluoro-6-methoxyquinolin-4-yl)propyl]-4-(2-thiophen-2-ylsulfanylethyl)piperazine-2-carboxylate

C25H30FN3O3S2 — CID 145147648

IUPACmethyl (2S)-1-[3-(3-fluoro-6-methoxyquinolin-4-yl)propyl]-4-(2-thiophen-2-ylsulfanylethyl)piperazine-2-carboxylate
SMILESCOC(=O)[C@@H]1CN(CCSc2cccs2)CCN1CCCc1c(F)cnc2ccc(OC)cc12
InChIInChI=1S/C25H30FN3O3S2/c1-31-18-7-8-22-20(15-18)19(21(26)16-27-22)5-3-9-29-11-10-28(17-23(29)25(30)32-2)12-14-34-24-6-4-13-33-24/h4,6-8,13,15-16,23H,3,5,9-12,14,17H2,1-2H3/t23-/m0/s1
InChIKeyBUXNBSZOVPKMSP-QHCPKHFHSA-N
MW503.67 g/mol
LogP4.33
Rot. Bonds10

About methyl (2S)-1-[3-(3-fluoro-6-methoxyquinolin-4-yl)propyl]-4-(2-thiophen-2-ylsulfanylethyl)piperazine-2-carboxylate

methyl (2S)-1-[3-(3-fluoro-6-methoxyquinolin-4-yl)propyl]-4-(2-thiophen-2-ylsulfanylethyl)piperazine-2-carboxylate (PubChem CID 145147648) has the molecular formula C25H30FN3O3S2 and a molecular weight of 503.67 g/mol. Its IUPAC name is methyl (2S)-1-[3-(3-fluoro-6-methoxyquinolin-4-yl)propyl]-4-(2-thiophen-2-ylsulfanylethyl)piperazine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S)-1-[3-(3-fluoro-6-methoxyquinolin-4-yl)propyl]-4-(2-thiophen-2-ylsulfanylethyl)piperazine-2-carboxylate
PubChem CID145147648
Molecular FormulaC25H30FN3O3S2
Molecular Weight503.67 g/mol
Exact Mass503.17
IUPAC Namemethyl (2S)-1-[3-(3-fluoro-6-methoxyquinolin-4-yl)propyl]-4-(2-thiophen-2-ylsulfanylethyl)piperazine-2-carboxylate
SMILESCOC(=O)[C@@H]1CN(CCSc2cccs2)CCN1CCCc1c(F)cnc2ccc(OC)cc12
InChIInChI=1S/C25H30FN3O3S2/c1-31-18-7-8-22-20(15-18)19(21(26)16-27-22)5-3-9-29-11-10-28(17-23(29)25(30)32-2)12-14-34-24-6-4-13-33-24/h4,6-8,13,15-16,23H,3,5,9-12,14,17H2,1-2H3/t23-/m0/s1
InChIKeyBUXNBSZOVPKMSP-QHCPKHFHSA-N
XLogP4.33
TPSA54.90 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.67
LogP ≤ 54.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze methyl (2S)-1-[3-(3-fluoro-6-methoxyquinolin-4-yl)propyl]-4-(2-thiophen-2-ylsulfanylethyl)piperazine-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 (2S)-1-[3-(3-fluoro-6-methoxyquinolin-4-yl)propyl]-4-(2-thiophen-2-ylsulfanylethyl)piperazine-2-carboxylate?
The IUPAC name of methyl (2S)-1-[3-(3-fluoro-6-methoxyquinolin-4-yl)propyl]-4-(2-thiophen-2-ylsulfanylethyl)piperazine-2-carboxylate (CID 145147648) is methyl (2S)-1-[3-(3-fluoro-6-methoxyquinolin-4-yl)propyl]-4-(2-thiophen-2-ylsulfanylethyl)piperazine-2-carboxylate.
What is the SMILES notation for methyl (2S)-1-[3-(3-fluoro-6-methoxyquinolin-4-yl)propyl]-4-(2-thiophen-2-ylsulfanylethyl)piperazine-2-carboxylate?
The canonical SMILES for methyl (2S)-1-[3-(3-fluoro-6-methoxyquinolin-4-yl)propyl]-4-(2-thiophen-2-ylsulfanylethyl)piperazine-2-carboxylate is COC(=O)[C@@H]1CN(CCSc2cccs2)CCN1CCCc1c(F)cnc2ccc(OC)cc12.
What is the InChIKey of methyl (2S)-1-[3-(3-fluoro-6-methoxyquinolin-4-yl)propyl]-4-(2-thiophen-2-ylsulfanylethyl)piperazine-2-carboxylate?
The InChIKey is BUXNBSZOVPKMSP-QHCPKHFHSA-N. The full InChI is InChI=1S/C25H30FN3O3S2/c1-31-18-7-8-22-20(15-18)19(21(26)16-27-22)5-3-9-29-11-10-28(17-23(29)25(30)32-2)12-14-34-24-6-4-13-33-24/h4,6-8,13,15-16,23H,3,5,9-12,14,17H2,1-2H3/t23-/m0/s1.
What are the key properties of methyl (2S)-1-[3-(3-fluoro-6-methoxyquinolin-4-yl)propyl]-4-(2-thiophen-2-ylsulfanylethyl)piperazine-2-carboxylate?
methyl (2S)-1-[3-(3-fluoro-6-methoxyquinolin-4-yl)propyl]-4-(2-thiophen-2-ylsulfanylethyl)piperazine-2-carboxylate has a molecular weight of 503.67 g/mol, XLogP of 4.33, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-1-[3-(3-fluoro-6-methoxyquinolin-4-yl)propyl]-4-(2-thiophen-2-ylsulfanylethyl)piperazine-2-carboxylate is sourced from PubChem (CID 145147648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).