methyl 2-[[5-methyl-4-[(3-nitropyrazol-1-yl)methyl]-1,2-oxazole-3-carbonyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate

C20H21N5O6S — CID 19442691

About methyl 2-[[5-methyl-4-[(3-nitropyrazol-1-yl)methyl]-1,2-oxazole-3-carbonyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate

methyl 2-[[5-methyl-4-[(3-nitropyrazol-1-yl)methyl]-1,2-oxazole-3-carbonyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate (PubChem CID 19442691) has the molecular formula C20H21N5O6S and a molecular weight of 459.48 g/mol. Its IUPAC name is methyl 2-[[5-methyl-4-[(3-nitropyrazol-1-yl)methyl]-1,2-oxazole-3-carbonyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate.

Molecular Properties

• Compound Name: methyl 2-[[5-methyl-4-[(3-nitropyrazol-1-yl)methyl]-1,2-oxazole-3-carbonyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
• PubChem CID: 19442691
• Molecular Formula: C20H21N5O6S
• Molecular Weight: 459.48 g/mol
• Exact Mass: 459.12
• IUPAC Name: methyl 2-[[5-methyl-4-[(3-nitropyrazol-1-yl)methyl]-1,2-oxazole-3-carbonyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
• SMILES: COC(=O)c1c(NC(=O)c2noc(C)c2Cn2ccc([N+](=O)[O-])n2)sc2c1CCCCC2
• InChI: InChI=1S/C20H21N5O6S/c1-11-13(10-24-9-8-15(22-24)25(28)29)17(23-31-11)18(26)21-19-16(20(27)30-2)12-6-4-3-5-7-14(12)32-19/h8-9H,3-7,10H2,1-2H3,(H,21,26)
• InChIKey: QRCUUTXXLAHKJL-UHFFFAOYSA-N
• XLogP: 3.51
• TPSA: 142.39 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	459.48
LogP ≤ 5	3.51
H-Bond Donors ≤ 5	1
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 methyl 2-[[5-methyl-4-[(3-nitropyrazol-1-yl)methyl]-1,2-oxazole-3-carbonyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate?

The IUPAC name of methyl 2-[[5-methyl-4-[(3-nitropyrazol-1-yl)methyl]-1,2-oxazole-3-carbonyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate (CID 19442691) is methyl 2-[[5-methyl-4-[(3-nitropyrazol-1-yl)methyl]-1,2-oxazole-3-carbonyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate.

What is the SMILES notation for methyl 2-[[5-methyl-4-[(3-nitropyrazol-1-yl)methyl]-1,2-oxazole-3-carbonyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate?

The canonical SMILES for methyl 2-[[5-methyl-4-[(3-nitropyrazol-1-yl)methyl]-1,2-oxazole-3-carbonyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate is COC(=O)c1c(NC(=O)c2noc(C)c2Cn2ccc([N+](=O)[O-])n2)sc2c1CCCCC2.

What is the InChIKey of methyl 2-[[5-methyl-4-[(3-nitropyrazol-1-yl)methyl]-1,2-oxazole-3-carbonyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate?

The InChIKey is QRCUUTXXLAHKJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N5O6S/c1-11-13(10-24-9-8-15(22-24)25(28)29)17(23-31-11)18(26)21-19-16(20(27)30-2)12-6-4-3-5-7-14(12)32-19/h8-9H,3-7,10H2,1-2H3,(H,21,26).

What are the key properties of methyl 2-[[5-methyl-4-[(3-nitropyrazol-1-yl)methyl]-1,2-oxazole-3-carbonyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate?

methyl 2-[[5-methyl-4-[(3-nitropyrazol-1-yl)methyl]-1,2-oxazole-3-carbonyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate has a molecular weight of 459.48 g/mol, XLogP of 3.51, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[[5-methyl-4-[(3-nitropyrazol-1-yl)methyl]-1,2-oxazole-3-carbonyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate is sourced from PubChem (CID 19442691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).