2-O-methyl 4-O-propyl 5-[[5-[(2-chloro-4-nitrophenoxy)methyl]furan-2-carbonyl]amino]-3-methylthiophene-2,4-dicarboxylate

C23H21ClN2O9S — CID 19461823

About 2-O-methyl 4-O-propyl 5-[[5-[(2-chloro-4-nitrophenoxy)methyl]furan-2-carbonyl]amino]-3-methylthiophene-2,4-dicarboxylate

2-O-methyl 4-O-propyl 5-[[5-[(2-chloro-4-nitrophenoxy)methyl]furan-2-carbonyl]amino]-3-methylthiophene-2,4-dicarboxylate (PubChem CID 19461823) has the molecular formula C23H21ClN2O9S and a molecular weight of 536.95 g/mol. Its IUPAC name is 2-O-methyl 4-O-propyl 5-[[5-[(2-chloro-4-nitrophenoxy)methyl]furan-2-carbonyl]amino]-3-methylthiophene-2,4-dicarboxylate.

Molecular Properties

• Compound Name: 2-O-methyl 4-O-propyl 5-[[5-[(2-chloro-4-nitrophenoxy)methyl]furan-2-carbonyl]amino]-3-methylthiophene-2,4-dicarboxylate
• PubChem CID: 19461823
• Molecular Formula: C23H21ClN2O9S
• Molecular Weight: 536.95 g/mol
• Exact Mass: 536.07
• IUPAC Name: 2-O-methyl 4-O-propyl 5-[[5-[(2-chloro-4-nitrophenoxy)methyl]furan-2-carbonyl]amino]-3-methylthiophene-2,4-dicarboxylate
• SMILES: CCCOC(=O)c1c(NC(=O)c2ccc(COc3ccc([N+](=O)[O-])cc3Cl)o2)sc(C(=O)OC)c1C
• InChI: InChI=1S/C23H21ClN2O9S/c1-4-9-33-22(28)18-12(2)19(23(29)32-3)36-21(18)25-20(27)17-8-6-14(35-17)11-34-16-7-5-13(26(30)31)10-15(16)24/h5-8,10H,4,9,11H2,1-3H3,(H,25,27)
• InChIKey: UIDMXCPGQCLETK-UHFFFAOYSA-N
• XLogP: 5.40
• TPSA: 147.21 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	536.95
LogP ≤ 5	5.40
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 2-O-methyl 4-O-propyl 5-[[5-[(2-chloro-4-nitrophenoxy)methyl]furan-2-carbonyl]amino]-3-methylthiophene-2,4-dicarboxylate?

The IUPAC name of 2-O-methyl 4-O-propyl 5-[[5-[(2-chloro-4-nitrophenoxy)methyl]furan-2-carbonyl]amino]-3-methylthiophene-2,4-dicarboxylate (CID 19461823) is 2-O-methyl 4-O-propyl 5-[[5-[(2-chloro-4-nitrophenoxy)methyl]furan-2-carbonyl]amino]-3-methylthiophene-2,4-dicarboxylate.

What is the SMILES notation for 2-O-methyl 4-O-propyl 5-[[5-[(2-chloro-4-nitrophenoxy)methyl]furan-2-carbonyl]amino]-3-methylthiophene-2,4-dicarboxylate?

The canonical SMILES for 2-O-methyl 4-O-propyl 5-[[5-[(2-chloro-4-nitrophenoxy)methyl]furan-2-carbonyl]amino]-3-methylthiophene-2,4-dicarboxylate is CCCOC(=O)c1c(NC(=O)c2ccc(COc3ccc([N+](=O)[O-])cc3Cl)o2)sc(C(=O)OC)c1C.

What is the InChIKey of 2-O-methyl 4-O-propyl 5-[[5-[(2-chloro-4-nitrophenoxy)methyl]furan-2-carbonyl]amino]-3-methylthiophene-2,4-dicarboxylate?

The InChIKey is UIDMXCPGQCLETK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21ClN2O9S/c1-4-9-33-22(28)18-12(2)19(23(29)32-3)36-21(18)25-20(27)17-8-6-14(35-17)11-34-16-7-5-13(26(30)31)10-15(16)24/h5-8,10H,4,9,11H2,1-3H3,(H,25,27).

What are the key properties of 2-O-methyl 4-O-propyl 5-[[5-[(2-chloro-4-nitrophenoxy)methyl]furan-2-carbonyl]amino]-3-methylthiophene-2,4-dicarboxylate?

2-O-methyl 4-O-propyl 5-[[5-[(2-chloro-4-nitrophenoxy)methyl]furan-2-carbonyl]amino]-3-methylthiophene-2,4-dicarboxylate has a molecular weight of 536.95 g/mol, XLogP of 5.40, 10 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-O-methyl 4-O-propyl 5-[[5-[(2-chloro-4-nitrophenoxy)methyl]furan-2-carbonyl]amino]-3-methylthiophene-2,4-dicarboxylate is sourced from PubChem (CID 19461823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).