methyl 2-[[[5-[(2,4-dichlorophenoxy)methyl]furan-2-carbonyl]amino]carbamothioylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate

C22H19Cl2N3O5S2 — CID 2208967

About methyl 2-[[[5-[(2,4-dichlorophenoxy)methyl]furan-2-carbonyl]amino]carbamothioylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate

methyl 2-[[[5-[(2,4-dichlorophenoxy)methyl]furan-2-carbonyl]amino]carbamothioylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate (PubChem CID 2208967) has the molecular formula C22H19Cl2N3O5S2 and a molecular weight of 540.45 g/mol. Its IUPAC name is methyl 2-[[[5-[(2,4-dichlorophenoxy)methyl]furan-2-carbonyl]amino]carbamothioylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate.

Molecular Properties

• Compound Name: methyl 2-[[[5-[(2,4-dichlorophenoxy)methyl]furan-2-carbonyl]amino]carbamothioylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
• PubChem CID: 2208967
• Molecular Formula: C22H19Cl2N3O5S2
• Molecular Weight: 540.45 g/mol
• Exact Mass: 539.01
• IUPAC Name: methyl 2-[[[5-[(2,4-dichlorophenoxy)methyl]furan-2-carbonyl]amino]carbamothioylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
• SMILES: COC(=O)c1c(NC(=S)NNC(=O)c2ccc(COc3ccc(Cl)cc3Cl)o2)sc2c1CCC2
• InChI: InChI=1S/C22H19Cl2N3O5S2/c1-30-21(29)18-13-3-2-4-17(13)34-20(18)25-22(33)27-26-19(28)16-8-6-12(32-16)10-31-15-7-5-11(23)9-14(15)24/h5-9H,2-4,10H2,1H3,(H,26,28)(H2,25,27,33)
• InChIKey: XHLVMINBUHSDOK-UHFFFAOYSA-N
• XLogP: 5.13
• TPSA: 101.83 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	540.45
LogP ≤ 5	5.13
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[[5-[(2,4-dichlorophenoxy)methyl]furan-2-carbonyl]amino]carbamothioylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate?

The IUPAC name of methyl 2-[[[5-[(2,4-dichlorophenoxy)methyl]furan-2-carbonyl]amino]carbamothioylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate (CID 2208967) is methyl 2-[[[5-[(2,4-dichlorophenoxy)methyl]furan-2-carbonyl]amino]carbamothioylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate.

What is the SMILES notation for methyl 2-[[[5-[(2,4-dichlorophenoxy)methyl]furan-2-carbonyl]amino]carbamothioylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate?

The canonical SMILES for methyl 2-[[[5-[(2,4-dichlorophenoxy)methyl]furan-2-carbonyl]amino]carbamothioylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate is COC(=O)c1c(NC(=S)NNC(=O)c2ccc(COc3ccc(Cl)cc3Cl)o2)sc2c1CCC2.

What is the InChIKey of methyl 2-[[[5-[(2,4-dichlorophenoxy)methyl]furan-2-carbonyl]amino]carbamothioylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate?

The InChIKey is XHLVMINBUHSDOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19Cl2N3O5S2/c1-30-21(29)18-13-3-2-4-17(13)34-20(18)25-22(33)27-26-19(28)16-8-6-12(32-16)10-31-15-7-5-11(23)9-14(15)24/h5-9H,2-4,10H2,1H3,(H,26,28)(H2,25,27,33).

What are the key properties of methyl 2-[[[5-[(2,4-dichlorophenoxy)methyl]furan-2-carbonyl]amino]carbamothioylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate?

methyl 2-[[[5-[(2,4-dichlorophenoxy)methyl]furan-2-carbonyl]amino]carbamothioylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate has a molecular weight of 540.45 g/mol, XLogP of 5.13, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[[[5-[(2,4-dichlorophenoxy)methyl]furan-2-carbonyl]amino]carbamothioylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate is sourced from PubChem (CID 2208967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).