ethyl 2-[[2-amino-1-[(4-fluorophenyl)methyl]pyrrolo[3,2-b]quinoxaline-3-carbonyl]amino]-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

C35H30FN5O3S — CID 4537959

About ethyl 2-[[2-amino-1-[(4-fluorophenyl)methyl]pyrrolo[3,2-b]quinoxaline-3-carbonyl]amino]-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

ethyl 2-[[2-amino-1-[(4-fluorophenyl)methyl]pyrrolo[3,2-b]quinoxaline-3-carbonyl]amino]-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (PubChem CID 4537959) has the molecular formula C35H30FN5O3S and a molecular weight of 619.72 g/mol. Its IUPAC name is ethyl 2-[[2-amino-1-[(4-fluorophenyl)methyl]pyrrolo[3,2-b]quinoxaline-3-carbonyl]amino]-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

Molecular Properties

• Compound Name: ethyl 2-[[2-amino-1-[(4-fluorophenyl)methyl]pyrrolo[3,2-b]quinoxaline-3-carbonyl]amino]-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
• PubChem CID: 4537959
• Molecular Formula: C35H30FN5O3S
• Molecular Weight: 619.72 g/mol
• Exact Mass: 619.21
• IUPAC Name: ethyl 2-[[2-amino-1-[(4-fluorophenyl)methyl]pyrrolo[3,2-b]quinoxaline-3-carbonyl]amino]-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
• SMILES: CCOC(=O)c1c(NC(=O)c2c(N)n(Cc3ccc(F)cc3)c3nc4ccccc4nc23)sc2c1CCC(c1ccccc1)C2
• InChI: InChI=1S/C35H30FN5O3S/c1-2-44-35(43)28-24-17-14-22(21-8-4-3-5-9-21)18-27(24)45-34(28)40-33(42)29-30-32(39-26-11-7-6-10-25(26)38-30)41(31(29)37)19-20-12-15-23(36)16-13-20/h3-13,15-16,22H,2,14,17-19,37H2,1H3,(H,40,42)
• InChIKey: ZYHRRNNTJQRFPE-UHFFFAOYSA-N
• XLogP: 7.12
• TPSA: 112.13 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	619.72
LogP ≤ 5	7.12
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[2-amino-1-[(4-fluorophenyl)methyl]pyrrolo[3,2-b]quinoxaline-3-carbonyl]amino]-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?

The IUPAC name of ethyl 2-[[2-amino-1-[(4-fluorophenyl)methyl]pyrrolo[3,2-b]quinoxaline-3-carbonyl]amino]-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (CID 4537959) is ethyl 2-[[2-amino-1-[(4-fluorophenyl)methyl]pyrrolo[3,2-b]quinoxaline-3-carbonyl]amino]-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

What is the SMILES notation for ethyl 2-[[2-amino-1-[(4-fluorophenyl)methyl]pyrrolo[3,2-b]quinoxaline-3-carbonyl]amino]-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?

The canonical SMILES for ethyl 2-[[2-amino-1-[(4-fluorophenyl)methyl]pyrrolo[3,2-b]quinoxaline-3-carbonyl]amino]-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is CCOC(=O)c1c(NC(=O)c2c(N)n(Cc3ccc(F)cc3)c3nc4ccccc4nc23)sc2c1CCC(c1ccccc1)C2.

What is the InChIKey of ethyl 2-[[2-amino-1-[(4-fluorophenyl)methyl]pyrrolo[3,2-b]quinoxaline-3-carbonyl]amino]-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?

The InChIKey is ZYHRRNNTJQRFPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H30FN5O3S/c1-2-44-35(43)28-24-17-14-22(21-8-4-3-5-9-21)18-27(24)45-34(28)40-33(42)29-30-32(39-26-11-7-6-10-25(26)38-30)41(31(29)37)19-20-12-15-23(36)16-13-20/h3-13,15-16,22H,2,14,17-19,37H2,1H3,(H,40,42).

What are the key properties of ethyl 2-[[2-amino-1-[(4-fluorophenyl)methyl]pyrrolo[3,2-b]quinoxaline-3-carbonyl]amino]-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?

ethyl 2-[[2-amino-1-[(4-fluorophenyl)methyl]pyrrolo[3,2-b]quinoxaline-3-carbonyl]amino]-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate has a molecular weight of 619.72 g/mol, XLogP of 7.12, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[[2-amino-1-[(4-fluorophenyl)methyl]pyrrolo[3,2-b]quinoxaline-3-carbonyl]amino]-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 4537959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).