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

C25H18ClN5O5S — CID 4126073

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

N-(5-chloro-2-methoxyphenyl)-2-[[3-(4-nitrophenyl)-4-oxo-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]acetamide (PubChem CID 4126073) has the molecular formula C25H18ClN5O5S and a molecular weight of 535.97 g/mol. Its IUPAC name is N-(5-chloro-2-methoxyphenyl)-2-[[3-(4-nitrophenyl)-4-oxo-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]acetamide.

Molecular Properties

• Compound Name: N-(5-chloro-2-methoxyphenyl)-2-[[3-(4-nitrophenyl)-4-oxo-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]acetamide
• PubChem CID: 4126073
• Molecular Formula: C25H18ClN5O5S
• Molecular Weight: 535.97 g/mol
• Exact Mass: 535.07
• IUPAC Name: N-(5-chloro-2-methoxyphenyl)-2-[[3-(4-nitrophenyl)-4-oxo-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]acetamide
• SMILES: COc1ccc(Cl)cc1NC(=O)CSc1nc2c([nH]c3ccccc32)c(=O)n1-c1ccc([N+](=O)[O-])cc1
• InChI: InChI=1S/C25H18ClN5O5S/c1-36-20-11-6-14(26)12-19(20)27-21(32)13-37-25-29-22-17-4-2-3-5-18(17)28-23(22)24(33)30(25)15-7-9-16(10-8-15)31(34)35/h2-12,28H,13H2,1H3,(H,27,32)
• InChIKey: KQXBDBKMDRNVDL-UHFFFAOYSA-N
• XLogP: 5.17
• TPSA: 132.15 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	535.97
LogP ≤ 5	5.17
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-(5-chloro-2-methoxyphenyl)-2-[[3-(4-nitrophenyl)-4-oxo-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]acetamide?

The IUPAC name of N-(5-chloro-2-methoxyphenyl)-2-[[3-(4-nitrophenyl)-4-oxo-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]acetamide (CID 4126073) is N-(5-chloro-2-methoxyphenyl)-2-[[3-(4-nitrophenyl)-4-oxo-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]acetamide.

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

The canonical SMILES for N-(5-chloro-2-methoxyphenyl)-2-[[3-(4-nitrophenyl)-4-oxo-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]acetamide is COc1ccc(Cl)cc1NC(=O)CSc1nc2c([nH]c3ccccc32)c(=O)n1-c1ccc([N+](=O)[O-])cc1.

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

The InChIKey is KQXBDBKMDRNVDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18ClN5O5S/c1-36-20-11-6-14(26)12-19(20)27-21(32)13-37-25-29-22-17-4-2-3-5-18(17)28-23(22)24(33)30(25)15-7-9-16(10-8-15)31(34)35/h2-12,28H,13H2,1H3,(H,27,32).

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

N-(5-chloro-2-methoxyphenyl)-2-[[3-(4-nitrophenyl)-4-oxo-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]acetamide has a molecular weight of 535.97 g/mol, XLogP of 5.17, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-(5-chloro-2-methoxyphenyl)-2-[[3-(4-nitrophenyl)-4-oxo-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]acetamide is sourced from PubChem (CID 4126073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).