methyl 3-chloro-6-[[5-[(2-chloro-5-nitrophenoxy)methyl]furan-2-carbonyl]amino]-1-benzothiophene-2-carboxylate

C22H14Cl2N2O7S — CID 19459652

About methyl 3-chloro-6-[[5-[(2-chloro-5-nitrophenoxy)methyl]furan-2-carbonyl]amino]-1-benzothiophene-2-carboxylate

methyl 3-chloro-6-[[5-[(2-chloro-5-nitrophenoxy)methyl]furan-2-carbonyl]amino]-1-benzothiophene-2-carboxylate (PubChem CID 19459652) has the molecular formula C22H14Cl2N2O7S and a molecular weight of 521.33 g/mol. Its IUPAC name is methyl 3-chloro-6-[[5-[(2-chloro-5-nitrophenoxy)methyl]furan-2-carbonyl]amino]-1-benzothiophene-2-carboxylate.

Molecular Properties

• Compound Name: methyl 3-chloro-6-[[5-[(2-chloro-5-nitrophenoxy)methyl]furan-2-carbonyl]amino]-1-benzothiophene-2-carboxylate
• PubChem CID: 19459652
• Molecular Formula: C22H14Cl2N2O7S
• Molecular Weight: 521.33 g/mol
• Exact Mass: 519.99
• IUPAC Name: methyl 3-chloro-6-[[5-[(2-chloro-5-nitrophenoxy)methyl]furan-2-carbonyl]amino]-1-benzothiophene-2-carboxylate
• SMILES: COC(=O)c1sc2cc(NC(=O)c3ccc(COc4cc([N+](=O)[O-])ccc4Cl)o3)ccc2c1Cl
• InChI: InChI=1S/C22H14Cl2N2O7S/c1-31-22(28)20-19(24)14-5-2-11(8-18(14)34-20)25-21(27)16-7-4-13(33-16)10-32-17-9-12(26(29)30)3-6-15(17)23/h2-9H,10H2,1H3,(H,25,27)
• InChIKey: JVEQZRUJEAGSKN-UHFFFAOYSA-N
• XLogP: 6.33
• TPSA: 120.91 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	521.33
LogP ≤ 5	6.33
H-Bond Donors ≤ 5	1
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 methyl 3-chloro-6-[[5-[(2-chloro-5-nitrophenoxy)methyl]furan-2-carbonyl]amino]-1-benzothiophene-2-carboxylate?

The IUPAC name of methyl 3-chloro-6-[[5-[(2-chloro-5-nitrophenoxy)methyl]furan-2-carbonyl]amino]-1-benzothiophene-2-carboxylate (CID 19459652) is methyl 3-chloro-6-[[5-[(2-chloro-5-nitrophenoxy)methyl]furan-2-carbonyl]amino]-1-benzothiophene-2-carboxylate.

What is the SMILES notation for methyl 3-chloro-6-[[5-[(2-chloro-5-nitrophenoxy)methyl]furan-2-carbonyl]amino]-1-benzothiophene-2-carboxylate?

The canonical SMILES for methyl 3-chloro-6-[[5-[(2-chloro-5-nitrophenoxy)methyl]furan-2-carbonyl]amino]-1-benzothiophene-2-carboxylate is COC(=O)c1sc2cc(NC(=O)c3ccc(COc4cc([N+](=O)[O-])ccc4Cl)o3)ccc2c1Cl.

What is the InChIKey of methyl 3-chloro-6-[[5-[(2-chloro-5-nitrophenoxy)methyl]furan-2-carbonyl]amino]-1-benzothiophene-2-carboxylate?

The InChIKey is JVEQZRUJEAGSKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H14Cl2N2O7S/c1-31-22(28)20-19(24)14-5-2-11(8-18(14)34-20)25-21(27)16-7-4-13(33-16)10-32-17-9-12(26(29)30)3-6-15(17)23/h2-9H,10H2,1H3,(H,25,27).

What are the key properties of methyl 3-chloro-6-[[5-[(2-chloro-5-nitrophenoxy)methyl]furan-2-carbonyl]amino]-1-benzothiophene-2-carboxylate?

methyl 3-chloro-6-[[5-[(2-chloro-5-nitrophenoxy)methyl]furan-2-carbonyl]amino]-1-benzothiophene-2-carboxylate has a molecular weight of 521.33 g/mol, XLogP of 6.33, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-chloro-6-[[5-[(2-chloro-5-nitrophenoxy)methyl]furan-2-carbonyl]amino]-1-benzothiophene-2-carboxylate is sourced from PubChem (CID 19459652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).