N,N,5-trimethyl-3-(2-nitrophenyl)-1-[(4-nitrophenyl)methyl]-2,4-dioxothieno[2,3-d]pyrimidine-6-carboxamide

C23H19N5O7S — CID 3323784

About N,N,5-trimethyl-3-(2-nitrophenyl)-1-[(4-nitrophenyl)methyl]-2,4-dioxothieno[2,3-d]pyrimidine-6-carboxamide

N,N,5-trimethyl-3-(2-nitrophenyl)-1-[(4-nitrophenyl)methyl]-2,4-dioxothieno[2,3-d]pyrimidine-6-carboxamide (PubChem CID 3323784) has the molecular formula C23H19N5O7S and a molecular weight of 509.50 g/mol. Its IUPAC name is N,N,5-trimethyl-3-(2-nitrophenyl)-1-[(4-nitrophenyl)methyl]-2,4-dioxothieno[2,3-d]pyrimidine-6-carboxamide.

Molecular Properties

• Compound Name: N,N,5-trimethyl-3-(2-nitrophenyl)-1-[(4-nitrophenyl)methyl]-2,4-dioxothieno[2,3-d]pyrimidine-6-carboxamide
• PubChem CID: 3323784
• Molecular Formula: C23H19N5O7S
• Molecular Weight: 509.50 g/mol
• Exact Mass: 509.10
• IUPAC Name: N,N,5-trimethyl-3-(2-nitrophenyl)-1-[(4-nitrophenyl)methyl]-2,4-dioxothieno[2,3-d]pyrimidine-6-carboxamide
• SMILES: Cc1c(C(=O)N(C)C)sc2c1c(=O)n(-c1ccccc1[N+](=O)[O-])c(=O)n2Cc1ccc([N+](=O)[O-])cc1
• InChI: InChI=1S/C23H19N5O7S/c1-13-18-20(29)26(16-6-4-5-7-17(16)28(34)35)23(31)25(22(18)36-19(13)21(30)24(2)3)12-14-8-10-15(11-9-14)27(32)33/h4-11H,12H2,1-3H3
• InChIKey: VPOHFEQFMUAHJQ-UHFFFAOYSA-N
• XLogP: 3.09
• TPSA: 150.59 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	509.50
LogP ≤ 5	3.09
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

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,N,5-trimethyl-3-(2-nitrophenyl)-1-[(4-nitrophenyl)methyl]-2,4-dioxothieno[2,3-d]pyrimidine-6-carboxamide?

The IUPAC name of N,N,5-trimethyl-3-(2-nitrophenyl)-1-[(4-nitrophenyl)methyl]-2,4-dioxothieno[2,3-d]pyrimidine-6-carboxamide (CID 3323784) is N,N,5-trimethyl-3-(2-nitrophenyl)-1-[(4-nitrophenyl)methyl]-2,4-dioxothieno[2,3-d]pyrimidine-6-carboxamide.

What is the SMILES notation for N,N,5-trimethyl-3-(2-nitrophenyl)-1-[(4-nitrophenyl)methyl]-2,4-dioxothieno[2,3-d]pyrimidine-6-carboxamide?

The canonical SMILES for N,N,5-trimethyl-3-(2-nitrophenyl)-1-[(4-nitrophenyl)methyl]-2,4-dioxothieno[2,3-d]pyrimidine-6-carboxamide is Cc1c(C(=O)N(C)C)sc2c1c(=O)n(-c1ccccc1[N+](=O)[O-])c(=O)n2Cc1ccc([N+](=O)[O-])cc1.

What is the InChIKey of N,N,5-trimethyl-3-(2-nitrophenyl)-1-[(4-nitrophenyl)methyl]-2,4-dioxothieno[2,3-d]pyrimidine-6-carboxamide?

The InChIKey is VPOHFEQFMUAHJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19N5O7S/c1-13-18-20(29)26(16-6-4-5-7-17(16)28(34)35)23(31)25(22(18)36-19(13)21(30)24(2)3)12-14-8-10-15(11-9-14)27(32)33/h4-11H,12H2,1-3H3.

What are the key properties of N,N,5-trimethyl-3-(2-nitrophenyl)-1-[(4-nitrophenyl)methyl]-2,4-dioxothieno[2,3-d]pyrimidine-6-carboxamide?

N,N,5-trimethyl-3-(2-nitrophenyl)-1-[(4-nitrophenyl)methyl]-2,4-dioxothieno[2,3-d]pyrimidine-6-carboxamide has a molecular weight of 509.50 g/mol, XLogP of 3.09, 6 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N,N,5-trimethyl-3-(2-nitrophenyl)-1-[(4-nitrophenyl)methyl]-2,4-dioxothieno[2,3-d]pyrimidine-6-carboxamide is sourced from PubChem (CID 3323784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).