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

C36H33N5O4S — CID 98334997

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

ethyl (6S)-2-[[2-amino-1-(4-ethoxyphenyl)pyrrolo[3,2-b]quinoxaline-3-carbonyl]amino]-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (PubChem CID 98334997) has the molecular formula C36H33N5O4S and a molecular weight of 631.76 g/mol. Its IUPAC name is ethyl (6S)-2-[[2-amino-1-(4-ethoxyphenyl)pyrrolo[3,2-b]quinoxaline-3-carbonyl]amino]-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

Molecular Properties

• Compound Name: ethyl (6S)-2-[[2-amino-1-(4-ethoxyphenyl)pyrrolo[3,2-b]quinoxaline-3-carbonyl]amino]-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
• PubChem CID: 98334997
• Molecular Formula: C36H33N5O4S
• Molecular Weight: 631.76 g/mol
• Exact Mass: 631.23
• IUPAC Name: ethyl (6S)-2-[[2-amino-1-(4-ethoxyphenyl)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(OCC)cc3)c3nc4ccccc4nc23)sc2c1CC[C@H](c1ccccc1)C2
• InChI: InChI=1S/C36H33N5O4S/c1-3-44-24-17-15-23(16-18-24)41-32(37)30(31-33(41)39-27-13-9-8-12-26(27)38-31)34(42)40-35-29(36(43)45-4-2)25-19-14-22(20-28(25)46-35)21-10-6-5-7-11-21/h5-13,15-18,22H,3-4,14,19-20,37H2,1-2H3,(H,40,42)/t22-/m0/s1
• InChIKey: OGFUHMDIPCUZRJ-QFIPXVFZSA-N
• XLogP: 7.32
• TPSA: 121.36 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	631.76
LogP ≤ 5	7.32
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of ethyl (6S)-2-[[2-amino-1-(4-ethoxyphenyl)pyrrolo[3,2-b]quinoxaline-3-carbonyl]amino]-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (CID 98334997) is ethyl (6S)-2-[[2-amino-1-(4-ethoxyphenyl)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 (6S)-2-[[2-amino-1-(4-ethoxyphenyl)pyrrolo[3,2-b]quinoxaline-3-carbonyl]amino]-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?

The canonical SMILES for ethyl (6S)-2-[[2-amino-1-(4-ethoxyphenyl)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(OCC)cc3)c3nc4ccccc4nc23)sc2c1CC[C@H](c1ccccc1)C2.

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

The InChIKey is OGFUHMDIPCUZRJ-QFIPXVFZSA-N. The full InChI is InChI=1S/C36H33N5O4S/c1-3-44-24-17-15-23(16-18-24)41-32(37)30(31-33(41)39-27-13-9-8-12-26(27)38-31)34(42)40-35-29(36(43)45-4-2)25-19-14-22(20-28(25)46-35)21-10-6-5-7-11-21/h5-13,15-18,22H,3-4,14,19-20,37H2,1-2H3,(H,40,42)/t22-/m0/s1.

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

ethyl (6S)-2-[[2-amino-1-(4-ethoxyphenyl)pyrrolo[3,2-b]quinoxaline-3-carbonyl]amino]-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate has a molecular weight of 631.76 g/mol, XLogP of 7.32, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (6S)-2-[[2-amino-1-(4-ethoxyphenyl)pyrrolo[3,2-b]quinoxaline-3-carbonyl]amino]-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 98334997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).