3-nitro-N-[2-[5-(2-oxoethyl)thiophen-2-yl]phenyl]-5-(2,3,4-trimethoxyphenyl)benzamide

C28H24N2O7S — CID 88955601

About 3-nitro-N-[2-[5-(2-oxoethyl)thiophen-2-yl]phenyl]-5-(2,3,4-trimethoxyphenyl)benzamide

3-nitro-N-[2-[5-(2-oxoethyl)thiophen-2-yl]phenyl]-5-(2,3,4-trimethoxyphenyl)benzamide (PubChem CID 88955601) has the molecular formula C28H24N2O7S and a molecular weight of 532.57 g/mol. Its IUPAC name is 3-nitro-N-[2-[5-(2-oxoethyl)thiophen-2-yl]phenyl]-5-(2,3,4-trimethoxyphenyl)benzamide.

Molecular Properties

• Compound Name: 3-nitro-N-[2-[5-(2-oxoethyl)thiophen-2-yl]phenyl]-5-(2,3,4-trimethoxyphenyl)benzamide
• PubChem CID: 88955601
• Molecular Formula: C28H24N2O7S
• Molecular Weight: 532.57 g/mol
• Exact Mass: 532.13
• IUPAC Name: 3-nitro-N-[2-[5-(2-oxoethyl)thiophen-2-yl]phenyl]-5-(2,3,4-trimethoxyphenyl)benzamide
• SMILES: COc1ccc(-c2cc(C(=O)Nc3ccccc3-c3ccc(CC=O)s3)cc([N+](=O)[O-])c2)c(OC)c1OC
• InChI: InChI=1S/C28H24N2O7S/c1-35-24-10-9-21(26(36-2)27(24)37-3)17-14-18(16-19(15-17)30(33)34)28(32)29-23-7-5-4-6-22(23)25-11-8-20(38-25)12-13-31/h4-11,13-16H,12H2,1-3H3,(H,29,32)
• InChIKey: XMBSKJQDECJQSR-UHFFFAOYSA-N
• XLogP: 6.01
• TPSA: 117.00 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	532.57
LogP ≤ 5	6.01
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'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 3-nitro-N-[2-[5-(2-oxoethyl)thiophen-2-yl]phenyl]-5-(2,3,4-trimethoxyphenyl)benzamide?

The IUPAC name of 3-nitro-N-[2-[5-(2-oxoethyl)thiophen-2-yl]phenyl]-5-(2,3,4-trimethoxyphenyl)benzamide (CID 88955601) is 3-nitro-N-[2-[5-(2-oxoethyl)thiophen-2-yl]phenyl]-5-(2,3,4-trimethoxyphenyl)benzamide.

What is the SMILES notation for 3-nitro-N-[2-[5-(2-oxoethyl)thiophen-2-yl]phenyl]-5-(2,3,4-trimethoxyphenyl)benzamide?

The canonical SMILES for 3-nitro-N-[2-[5-(2-oxoethyl)thiophen-2-yl]phenyl]-5-(2,3,4-trimethoxyphenyl)benzamide is COc1ccc(-c2cc(C(=O)Nc3ccccc3-c3ccc(CC=O)s3)cc([N+](=O)[O-])c2)c(OC)c1OC.

What is the InChIKey of 3-nitro-N-[2-[5-(2-oxoethyl)thiophen-2-yl]phenyl]-5-(2,3,4-trimethoxyphenyl)benzamide?

The InChIKey is XMBSKJQDECJQSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24N2O7S/c1-35-24-10-9-21(26(36-2)27(24)37-3)17-14-18(16-19(15-17)30(33)34)28(32)29-23-7-5-4-6-22(23)25-11-8-20(38-25)12-13-31/h4-11,13-16H,12H2,1-3H3,(H,29,32).

What are the key properties of 3-nitro-N-[2-[5-(2-oxoethyl)thiophen-2-yl]phenyl]-5-(2,3,4-trimethoxyphenyl)benzamide?

3-nitro-N-[2-[5-(2-oxoethyl)thiophen-2-yl]phenyl]-5-(2,3,4-trimethoxyphenyl)benzamide has a molecular weight of 532.57 g/mol, XLogP of 6.01, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-nitro-N-[2-[5-(2-oxoethyl)thiophen-2-yl]phenyl]-5-(2,3,4-trimethoxyphenyl)benzamide is sourced from PubChem (CID 88955601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).