propan-2-yl 5-carbamoyl-2-[[5-[(2-chloro-4-nitrophenoxy)methyl]furan-2-carbonyl]amino]-4-methylthiophene-3-carboxylate

C22H20ClN3O8S — CID 19461825

About propan-2-yl 5-carbamoyl-2-[[5-[(2-chloro-4-nitrophenoxy)methyl]furan-2-carbonyl]amino]-4-methylthiophene-3-carboxylate

propan-2-yl 5-carbamoyl-2-[[5-[(2-chloro-4-nitrophenoxy)methyl]furan-2-carbonyl]amino]-4-methylthiophene-3-carboxylate (PubChem CID 19461825) has the molecular formula C22H20ClN3O8S and a molecular weight of 521.94 g/mol. Its IUPAC name is propan-2-yl 5-carbamoyl-2-[[5-[(2-chloro-4-nitrophenoxy)methyl]furan-2-carbonyl]amino]-4-methylthiophene-3-carboxylate.

Molecular Properties

• Compound Name: propan-2-yl 5-carbamoyl-2-[[5-[(2-chloro-4-nitrophenoxy)methyl]furan-2-carbonyl]amino]-4-methylthiophene-3-carboxylate
• PubChem CID: 19461825
• Molecular Formula: C22H20ClN3O8S
• Molecular Weight: 521.94 g/mol
• Exact Mass: 521.07
• IUPAC Name: propan-2-yl 5-carbamoyl-2-[[5-[(2-chloro-4-nitrophenoxy)methyl]furan-2-carbonyl]amino]-4-methylthiophene-3-carboxylate
• SMILES: Cc1c(C(N)=O)sc(NC(=O)c2ccc(COc3ccc([N+](=O)[O-])cc3Cl)o2)c1C(=O)OC(C)C
• InChI: InChI=1S/C22H20ClN3O8S/c1-10(2)33-22(29)17-11(3)18(19(24)27)35-21(17)25-20(28)16-7-5-13(34-16)9-32-15-6-4-12(26(30)31)8-14(15)23/h4-8,10H,9H2,1-3H3,(H2,24,27)(H,25,28)
• InChIKey: XEYPKSCNCSPBCS-UHFFFAOYSA-N
• XLogP: 4.71
• TPSA: 164.00 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	521.94
LogP ≤ 5	4.71
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

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 propan-2-yl 5-carbamoyl-2-[[5-[(2-chloro-4-nitrophenoxy)methyl]furan-2-carbonyl]amino]-4-methylthiophene-3-carboxylate?

The IUPAC name of propan-2-yl 5-carbamoyl-2-[[5-[(2-chloro-4-nitrophenoxy)methyl]furan-2-carbonyl]amino]-4-methylthiophene-3-carboxylate (CID 19461825) is propan-2-yl 5-carbamoyl-2-[[5-[(2-chloro-4-nitrophenoxy)methyl]furan-2-carbonyl]amino]-4-methylthiophene-3-carboxylate.

What is the SMILES notation for propan-2-yl 5-carbamoyl-2-[[5-[(2-chloro-4-nitrophenoxy)methyl]furan-2-carbonyl]amino]-4-methylthiophene-3-carboxylate?

The canonical SMILES for propan-2-yl 5-carbamoyl-2-[[5-[(2-chloro-4-nitrophenoxy)methyl]furan-2-carbonyl]amino]-4-methylthiophene-3-carboxylate is Cc1c(C(N)=O)sc(NC(=O)c2ccc(COc3ccc([N+](=O)[O-])cc3Cl)o2)c1C(=O)OC(C)C.

What is the InChIKey of propan-2-yl 5-carbamoyl-2-[[5-[(2-chloro-4-nitrophenoxy)methyl]furan-2-carbonyl]amino]-4-methylthiophene-3-carboxylate?

The InChIKey is XEYPKSCNCSPBCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20ClN3O8S/c1-10(2)33-22(29)17-11(3)18(19(24)27)35-21(17)25-20(28)16-7-5-13(34-16)9-32-15-6-4-12(26(30)31)8-14(15)23/h4-8,10H,9H2,1-3H3,(H2,24,27)(H,25,28).

What are the key properties of propan-2-yl 5-carbamoyl-2-[[5-[(2-chloro-4-nitrophenoxy)methyl]furan-2-carbonyl]amino]-4-methylthiophene-3-carboxylate?

propan-2-yl 5-carbamoyl-2-[[5-[(2-chloro-4-nitrophenoxy)methyl]furan-2-carbonyl]amino]-4-methylthiophene-3-carboxylate has a molecular weight of 521.94 g/mol, XLogP of 4.71, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl 5-carbamoyl-2-[[5-[(2-chloro-4-nitrophenoxy)methyl]furan-2-carbonyl]amino]-4-methylthiophene-3-carboxylate is sourced from PubChem (CID 19461825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).