methyl 3-[[4-(7-fluoropyrrolo[1,2-a]quinoxalin-4-yl)piperazine-1-carbonyl]amino]thiophene-2-carboxylate

C22H20FN5O3S — CID 50805252

IUPACmethyl 3-[[4-(7-fluoropyrrolo[1,2-a]quinoxalin-4-yl)piperazine-1-carbonyl]amino]thiophene-2-carboxylate
SMILESCOC(=O)c1sccc1NC(=O)N1CCN(c2nc3cc(F)ccc3n3cccc23)CC1
InChIInChI=1S/C22H20FN5O3S/c1-31-21(29)19-15(6-12-32-19)25-22(30)27-10-8-26(9-11-27)20-18-3-2-7-28(18)17-5-4-14(23)13-16(17)24-20/h2-7,12-13H,8-11H2,1H3,(H,25,30)
InChIKeyHPTUIDZAXHUIDJ-UHFFFAOYSA-N
MW453.50 g/mol
LogP3.83
Rot. Bonds3

About methyl 3-[[4-(7-fluoropyrrolo[1,2-a]quinoxalin-4-yl)piperazine-1-carbonyl]amino]thiophene-2-carboxylate

methyl 3-[[4-(7-fluoropyrrolo[1,2-a]quinoxalin-4-yl)piperazine-1-carbonyl]amino]thiophene-2-carboxylate (PubChem CID 50805252) has the molecular formula C22H20FN5O3S and a molecular weight of 453.50 g/mol. Its IUPAC name is methyl 3-[[4-(7-fluoropyrrolo[1,2-a]quinoxalin-4-yl)piperazine-1-carbonyl]amino]thiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-[[4-(7-fluoropyrrolo[1,2-a]quinoxalin-4-yl)piperazine-1-carbonyl]amino]thiophene-2-carboxylate
PubChem CID50805252
Molecular FormulaC22H20FN5O3S
Molecular Weight453.50 g/mol
Exact Mass453.13
IUPAC Namemethyl 3-[[4-(7-fluoropyrrolo[1,2-a]quinoxalin-4-yl)piperazine-1-carbonyl]amino]thiophene-2-carboxylate
SMILESCOC(=O)c1sccc1NC(=O)N1CCN(c2nc3cc(F)ccc3n3cccc23)CC1
InChIInChI=1S/C22H20FN5O3S/c1-31-21(29)19-15(6-12-32-19)25-22(30)27-10-8-26(9-11-27)20-18-3-2-7-28(18)17-5-4-14(23)13-16(17)24-20/h2-7,12-13H,8-11H2,1H3,(H,25,30)
InChIKeyHPTUIDZAXHUIDJ-UHFFFAOYSA-N
XLogP3.83
TPSA79.18 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.50
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze methyl 3-[[4-(7-fluoropyrrolo[1,2-a]quinoxalin-4-yl)piperazine-1-carbonyl]amino]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 3-[[4-(7-fluoropyrrolo[1,2-a]quinoxalin-4-yl)piperazine-1-carbonyl]amino]thiophene-2-carboxylate?
The IUPAC name of methyl 3-[[4-(7-fluoropyrrolo[1,2-a]quinoxalin-4-yl)piperazine-1-carbonyl]amino]thiophene-2-carboxylate (CID 50805252) is methyl 3-[[4-(7-fluoropyrrolo[1,2-a]quinoxalin-4-yl)piperazine-1-carbonyl]amino]thiophene-2-carboxylate.
What is the SMILES notation for methyl 3-[[4-(7-fluoropyrrolo[1,2-a]quinoxalin-4-yl)piperazine-1-carbonyl]amino]thiophene-2-carboxylate?
The canonical SMILES for methyl 3-[[4-(7-fluoropyrrolo[1,2-a]quinoxalin-4-yl)piperazine-1-carbonyl]amino]thiophene-2-carboxylate is COC(=O)c1sccc1NC(=O)N1CCN(c2nc3cc(F)ccc3n3cccc23)CC1.
What is the InChIKey of methyl 3-[[4-(7-fluoropyrrolo[1,2-a]quinoxalin-4-yl)piperazine-1-carbonyl]amino]thiophene-2-carboxylate?
The InChIKey is HPTUIDZAXHUIDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20FN5O3S/c1-31-21(29)19-15(6-12-32-19)25-22(30)27-10-8-26(9-11-27)20-18-3-2-7-28(18)17-5-4-14(23)13-16(17)24-20/h2-7,12-13H,8-11H2,1H3,(H,25,30).
What are the key properties of methyl 3-[[4-(7-fluoropyrrolo[1,2-a]quinoxalin-4-yl)piperazine-1-carbonyl]amino]thiophene-2-carboxylate?
methyl 3-[[4-(7-fluoropyrrolo[1,2-a]quinoxalin-4-yl)piperazine-1-carbonyl]amino]thiophene-2-carboxylate has a molecular weight of 453.50 g/mol, XLogP of 3.83, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[4-(7-fluoropyrrolo[1,2-a]quinoxalin-4-yl)piperazine-1-carbonyl]amino]thiophene-2-carboxylate is sourced from PubChem (CID 50805252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).