N-(4-nitrophenyl)-2-[[4-oxo-3-[4-(trifluoromethoxy)phenyl]-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]acetamide

C25H16F3N5O5S — CID 43936172

About N-(4-nitrophenyl)-2-[[4-oxo-3-[4-(trifluoromethoxy)phenyl]-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]acetamide

N-(4-nitrophenyl)-2-[[4-oxo-3-[4-(trifluoromethoxy)phenyl]-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]acetamide (PubChem CID 43936172) has the molecular formula C25H16F3N5O5S and a molecular weight of 555.49 g/mol. Its IUPAC name is N-(4-nitrophenyl)-2-[[4-oxo-3-[4-(trifluoromethoxy)phenyl]-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]acetamide.

Molecular Properties

• Compound Name: N-(4-nitrophenyl)-2-[[4-oxo-3-[4-(trifluoromethoxy)phenyl]-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]acetamide
• PubChem CID: 43936172
• Molecular Formula: C25H16F3N5O5S
• Molecular Weight: 555.49 g/mol
• Exact Mass: 555.08
• IUPAC Name: N-(4-nitrophenyl)-2-[[4-oxo-3-[4-(trifluoromethoxy)phenyl]-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]acetamide
• SMILES: O=C(CSc1nc2c([nH]c3ccccc32)c(=O)n1-c1ccc(OC(F)(F)F)cc1)Nc1ccc([N+](=O)[O-])cc1
• InChI: InChI=1S/C25H16F3N5O5S/c26-25(27,28)38-17-11-9-15(10-12-17)32-23(35)22-21(18-3-1-2-4-19(18)30-22)31-24(32)39-13-20(34)29-14-5-7-16(8-6-14)33(36)37/h1-12,30H,13H2,(H,29,34)
• InChIKey: TXKCVFMIFXFKCP-UHFFFAOYSA-N
• XLogP: 5.40
• TPSA: 132.15 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	555.49
LogP ≤ 5	5.40
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

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 N-(4-nitrophenyl)-2-[[4-oxo-3-[4-(trifluoromethoxy)phenyl]-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]acetamide?

The IUPAC name of N-(4-nitrophenyl)-2-[[4-oxo-3-[4-(trifluoromethoxy)phenyl]-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]acetamide (CID 43936172) is N-(4-nitrophenyl)-2-[[4-oxo-3-[4-(trifluoromethoxy)phenyl]-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]acetamide.

What is the SMILES notation for N-(4-nitrophenyl)-2-[[4-oxo-3-[4-(trifluoromethoxy)phenyl]-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]acetamide?

The canonical SMILES for N-(4-nitrophenyl)-2-[[4-oxo-3-[4-(trifluoromethoxy)phenyl]-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]acetamide is O=C(CSc1nc2c([nH]c3ccccc32)c(=O)n1-c1ccc(OC(F)(F)F)cc1)Nc1ccc([N+](=O)[O-])cc1.

What is the InChIKey of N-(4-nitrophenyl)-2-[[4-oxo-3-[4-(trifluoromethoxy)phenyl]-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]acetamide?

The InChIKey is TXKCVFMIFXFKCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H16F3N5O5S/c26-25(27,28)38-17-11-9-15(10-12-17)32-23(35)22-21(18-3-1-2-4-19(18)30-22)31-24(32)39-13-20(34)29-14-5-7-16(8-6-14)33(36)37/h1-12,30H,13H2,(H,29,34).

What are the key properties of N-(4-nitrophenyl)-2-[[4-oxo-3-[4-(trifluoromethoxy)phenyl]-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]acetamide?

N-(4-nitrophenyl)-2-[[4-oxo-3-[4-(trifluoromethoxy)phenyl]-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]acetamide has a molecular weight of 555.49 g/mol, XLogP of 5.40, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4-nitrophenyl)-2-[[4-oxo-3-[4-(trifluoromethoxy)phenyl]-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]acetamide is sourced from PubChem (CID 43936172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).