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

C34H28ClN5O3S — CID 4616180

About ethyl 2-[[2-amino-1-(4-chlorophenyl)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-chlorophenyl)pyrrolo[3,2-b]quinoxaline-3-carbonyl]amino]-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (PubChem CID 4616180) has the molecular formula C34H28ClN5O3S and a molecular weight of 622.15 g/mol. Its IUPAC name is ethyl 2-[[2-amino-1-(4-chlorophenyl)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-chlorophenyl)pyrrolo[3,2-b]quinoxaline-3-carbonyl]amino]-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
• PubChem CID: 4616180
• Molecular Formula: C34H28ClN5O3S
• Molecular Weight: 622.15 g/mol
• Exact Mass: 621.16
• IUPAC Name: ethyl 2-[[2-amino-1-(4-chlorophenyl)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(-c3ccc(Cl)cc3)c3nc4ccccc4nc23)sc2c1CCC(c1ccccc1)C2
• InChI: InChI=1S/C34H28ClN5O3S/c1-2-43-34(42)27-23-17-12-20(19-8-4-3-5-9-19)18-26(23)44-33(27)39-32(41)28-29-31(38-25-11-7-6-10-24(25)37-29)40(30(28)36)22-15-13-21(35)14-16-22/h3-11,13-16,20H,2,12,17-18,36H2,1H3,(H,39,41)
• InChIKey: ABDBSPVJJXLWJV-UHFFFAOYSA-N
• XLogP: 7.57
• TPSA: 112.13 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	622.15
LogP ≤ 5	7.57
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-chlorophenyl)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-chlorophenyl)pyrrolo[3,2-b]quinoxaline-3-carbonyl]amino]-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (CID 4616180) is ethyl 2-[[2-amino-1-(4-chlorophenyl)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-chlorophenyl)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-chlorophenyl)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(-c3ccc(Cl)cc3)c3nc4ccccc4nc23)sc2c1CCC(c1ccccc1)C2.

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

The InChIKey is ABDBSPVJJXLWJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H28ClN5O3S/c1-2-43-34(42)27-23-17-12-20(19-8-4-3-5-9-19)18-26(23)44-33(27)39-32(41)28-29-31(38-25-11-7-6-10-24(25)37-29)40(30(28)36)22-15-13-21(35)14-16-22/h3-11,13-16,20H,2,12,17-18,36H2,1H3,(H,39,41).

What are the key properties of ethyl 2-[[2-amino-1-(4-chlorophenyl)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-chlorophenyl)pyrrolo[3,2-b]quinoxaline-3-carbonyl]amino]-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate has a molecular weight of 622.15 g/mol, XLogP of 7.57, 6 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-chlorophenyl)pyrrolo[3,2-b]quinoxaline-3-carbonyl]amino]-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 4616180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).