methyl 5-[[3-(4-nitrophenyl)-4-oxo-5H-pyrimido[5,4-b]indol-2-yl]sulfanylmethyl]furan-2-carboxylate

C23H16N4O6S — CID 23819936

About methyl 5-[[3-(4-nitrophenyl)-4-oxo-5H-pyrimido[5,4-b]indol-2-yl]sulfanylmethyl]furan-2-carboxylate

methyl 5-[[3-(4-nitrophenyl)-4-oxo-5H-pyrimido[5,4-b]indol-2-yl]sulfanylmethyl]furan-2-carboxylate (PubChem CID 23819936) has the molecular formula C23H16N4O6S and a molecular weight of 476.47 g/mol. Its IUPAC name is methyl 5-[[3-(4-nitrophenyl)-4-oxo-5H-pyrimido[5,4-b]indol-2-yl]sulfanylmethyl]furan-2-carboxylate.

Molecular Properties

• Compound Name: methyl 5-[[3-(4-nitrophenyl)-4-oxo-5H-pyrimido[5,4-b]indol-2-yl]sulfanylmethyl]furan-2-carboxylate
• PubChem CID: 23819936
• Molecular Formula: C23H16N4O6S
• Molecular Weight: 476.47 g/mol
• Exact Mass: 476.08
• IUPAC Name: methyl 5-[[3-(4-nitrophenyl)-4-oxo-5H-pyrimido[5,4-b]indol-2-yl]sulfanylmethyl]furan-2-carboxylate
• SMILES: COC(=O)c1ccc(CSc2nc3c([nH]c4ccccc43)c(=O)n2-c2ccc([N+](=O)[O-])cc2)o1
• InChI: InChI=1S/C23H16N4O6S/c1-32-22(29)18-11-10-15(33-18)12-34-23-25-19-16-4-2-3-5-17(16)24-20(19)21(28)26(23)13-6-8-14(9-7-13)27(30)31/h2-11,24H,12H2,1H3
• InChIKey: PJEOOABRNAHMNT-UHFFFAOYSA-N
• XLogP: 4.45
• TPSA: 133.26 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	476.47
LogP ≤ 5	4.45
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 5-[[3-(4-nitrophenyl)-4-oxo-5H-pyrimido[5,4-b]indol-2-yl]sulfanylmethyl]furan-2-carboxylate?

The IUPAC name of methyl 5-[[3-(4-nitrophenyl)-4-oxo-5H-pyrimido[5,4-b]indol-2-yl]sulfanylmethyl]furan-2-carboxylate (CID 23819936) is methyl 5-[[3-(4-nitrophenyl)-4-oxo-5H-pyrimido[5,4-b]indol-2-yl]sulfanylmethyl]furan-2-carboxylate.

What is the SMILES notation for methyl 5-[[3-(4-nitrophenyl)-4-oxo-5H-pyrimido[5,4-b]indol-2-yl]sulfanylmethyl]furan-2-carboxylate?

The canonical SMILES for methyl 5-[[3-(4-nitrophenyl)-4-oxo-5H-pyrimido[5,4-b]indol-2-yl]sulfanylmethyl]furan-2-carboxylate is COC(=O)c1ccc(CSc2nc3c([nH]c4ccccc43)c(=O)n2-c2ccc([N+](=O)[O-])cc2)o1.

What is the InChIKey of methyl 5-[[3-(4-nitrophenyl)-4-oxo-5H-pyrimido[5,4-b]indol-2-yl]sulfanylmethyl]furan-2-carboxylate?

The InChIKey is PJEOOABRNAHMNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16N4O6S/c1-32-22(29)18-11-10-15(33-18)12-34-23-25-19-16-4-2-3-5-17(16)24-20(19)21(28)26(23)13-6-8-14(9-7-13)27(30)31/h2-11,24H,12H2,1H3.

What are the key properties of methyl 5-[[3-(4-nitrophenyl)-4-oxo-5H-pyrimido[5,4-b]indol-2-yl]sulfanylmethyl]furan-2-carboxylate?

methyl 5-[[3-(4-nitrophenyl)-4-oxo-5H-pyrimido[5,4-b]indol-2-yl]sulfanylmethyl]furan-2-carboxylate has a molecular weight of 476.47 g/mol, XLogP of 4.45, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 5-[[3-(4-nitrophenyl)-4-oxo-5H-pyrimido[5,4-b]indol-2-yl]sulfanylmethyl]furan-2-carboxylate is sourced from PubChem (CID 23819936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).