ethyl 4-[[2-[[3-(4-methoxyphenyl)-4-oxo-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]acetyl]amino]benzoate

C28H24N4O5S — CID 4674620

About ethyl 4-[[2-[[3-(4-methoxyphenyl)-4-oxo-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]acetyl]amino]benzoate

ethyl 4-[[2-[[3-(4-methoxyphenyl)-4-oxo-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]acetyl]amino]benzoate (PubChem CID 4674620) has the molecular formula C28H24N4O5S and a molecular weight of 528.59 g/mol. Its IUPAC name is ethyl 4-[[2-[[3-(4-methoxyphenyl)-4-oxo-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]acetyl]amino]benzoate.

Molecular Properties

• Compound Name: ethyl 4-[[2-[[3-(4-methoxyphenyl)-4-oxo-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]acetyl]amino]benzoate
• PubChem CID: 4674620
• Molecular Formula: C28H24N4O5S
• Molecular Weight: 528.59 g/mol
• Exact Mass: 528.15
• IUPAC Name: ethyl 4-[[2-[[3-(4-methoxyphenyl)-4-oxo-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]acetyl]amino]benzoate
• SMILES: CCOC(=O)c1ccc(NC(=O)CSc2nc3c([nH]c4ccccc43)c(=O)n2-c2ccc(OC)cc2)cc1
• InChI: InChI=1S/C28H24N4O5S/c1-3-37-27(35)17-8-10-18(11-9-17)29-23(33)16-38-28-31-24-21-6-4-5-7-22(21)30-25(24)26(34)32(28)19-12-14-20(36-2)15-13-19/h4-15,30H,3,16H2,1-2H3,(H,29,33)
• InChIKey: XBFRQPIVGNDKHN-UHFFFAOYSA-N
• XLogP: 4.78
• TPSA: 115.31 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	528.59
LogP ≤ 5	4.78
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[2-[[3-(4-methoxyphenyl)-4-oxo-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]acetyl]amino]benzoate?

The IUPAC name of ethyl 4-[[2-[[3-(4-methoxyphenyl)-4-oxo-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]acetyl]amino]benzoate (CID 4674620) is ethyl 4-[[2-[[3-(4-methoxyphenyl)-4-oxo-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]acetyl]amino]benzoate.

What is the SMILES notation for ethyl 4-[[2-[[3-(4-methoxyphenyl)-4-oxo-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]acetyl]amino]benzoate?

The canonical SMILES for ethyl 4-[[2-[[3-(4-methoxyphenyl)-4-oxo-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]acetyl]amino]benzoate is CCOC(=O)c1ccc(NC(=O)CSc2nc3c([nH]c4ccccc43)c(=O)n2-c2ccc(OC)cc2)cc1.

What is the InChIKey of ethyl 4-[[2-[[3-(4-methoxyphenyl)-4-oxo-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]acetyl]amino]benzoate?

The InChIKey is XBFRQPIVGNDKHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24N4O5S/c1-3-37-27(35)17-8-10-18(11-9-17)29-23(33)16-38-28-31-24-21-6-4-5-7-22(21)30-25(24)26(34)32(28)19-12-14-20(36-2)15-13-19/h4-15,30H,3,16H2,1-2H3,(H,29,33).

What are the key properties of ethyl 4-[[2-[[3-(4-methoxyphenyl)-4-oxo-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]acetyl]amino]benzoate?

ethyl 4-[[2-[[3-(4-methoxyphenyl)-4-oxo-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]acetyl]amino]benzoate has a molecular weight of 528.59 g/mol, XLogP of 4.78, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-[[2-[[3-(4-methoxyphenyl)-4-oxo-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]acetyl]amino]benzoate is sourced from PubChem (CID 4674620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).